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 16:32:47 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_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.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_17.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -649.025 COOR>REMARK E-NOE_restraints: 54.7143 COOR>REMARK E-CDIH_restraints: 3.29424 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.730249E-02 COOR>REMARK RMS-CDIH_restraints: 0.540629 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 5 29 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 16:23:38 created by user: COOR>ATOM 1 HA MET 1 1.675 -0.772 -1.885 1.00 0.00 COOR>ATOM 2 CB MET 1 1.917 1.357 -1.935 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 21:03:18 $ X-PLOR>!$RCSfile: waterrefine17.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 53.512000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.541000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.383000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -22.801000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.751000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -14.940000 X-PLOR>evaluate ($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= 2050(MAXA= 36000) NBOND= 2044(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 158(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2698(MAXA= 36000) NBOND= 2476(MAXB= 36000) NTHETA= 3852(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2182(MAXA= 36000) NBOND= 2132(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 202(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2830(MAXA= 36000) NBOND= 2564(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 418(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2203(MAXA= 36000) NBOND= 2146(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 209(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2851(MAXA= 36000) NBOND= 2578(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 425(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2260(MAXA= 36000) NBOND= 2184(MAXB= 36000) NTHETA= 3706(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2908(MAXA= 36000) NBOND= 2616(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2305(MAXA= 36000) NBOND= 2214(MAXB= 36000) NTHETA= 3721(MAXT= 36000) NGRP= 243(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2646(MAXB= 36000) NTHETA= 3937(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2425(MAXA= 36000) NBOND= 2294(MAXB= 36000) NTHETA= 3761(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3073(MAXA= 36000) NBOND= 2726(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2482(MAXA= 36000) NBOND= 2332(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 302(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 2764(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2482(MAXA= 36000) NBOND= 2332(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 302(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 2764(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2725(MAXA= 36000) NBOND= 2494(MAXB= 36000) NTHETA= 3861(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 2926(MAXB= 36000) NTHETA= 4077(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2672(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3104(MAXB= 36000) NTHETA= 4166(MAXT= 36000) NGRP= 688(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3196(MAXA= 36000) NBOND= 2808(MAXB= 36000) NTHETA= 4018(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3844(MAXA= 36000) NBOND= 3240(MAXB= 36000) NTHETA= 4234(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3316(MAXA= 36000) NBOND= 2888(MAXB= 36000) NTHETA= 4058(MAXT= 36000) NGRP= 580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3964(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 4274(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3316(MAXA= 36000) NBOND= 2888(MAXB= 36000) NTHETA= 4058(MAXT= 36000) NGRP= 580(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3964(MAXA= 36000) NBOND= 3320(MAXB= 36000) NTHETA= 4274(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3343(MAXA= 36000) NBOND= 2906(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 589(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3338(MAXB= 36000) NTHETA= 4283(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3415(MAXA= 36000) NBOND= 2954(MAXB= 36000) NTHETA= 4091(MAXT= 36000) NGRP= 613(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4063(MAXA= 36000) NBOND= 3386(MAXB= 36000) NTHETA= 4307(MAXT= 36000) NGRP= 829(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3517(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 4125(MAXT= 36000) NGRP= 647(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4165(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 4341(MAXT= 36000) NGRP= 863(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3562(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3712(MAXA= 36000) NBOND= 3152(MAXB= 36000) NTHETA= 4190(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4360(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 4406(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3916(MAXA= 36000) NBOND= 3288(MAXB= 36000) NTHETA= 4258(MAXT= 36000) NGRP= 780(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4564(MAXA= 36000) NBOND= 3720(MAXB= 36000) NTHETA= 4474(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4003(MAXA= 36000) NBOND= 3346(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4503(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4003(MAXA= 36000) NBOND= 3346(MAXB= 36000) NTHETA= 4287(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 3778(MAXB= 36000) NTHETA= 4503(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4051(MAXA= 36000) NBOND= 3378(MAXB= 36000) NTHETA= 4303(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4699(MAXA= 36000) NBOND= 3810(MAXB= 36000) NTHETA= 4519(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4246(MAXA= 36000) NBOND= 3508(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 890(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4894(MAXA= 36000) NBOND= 3940(MAXB= 36000) NTHETA= 4584(MAXT= 36000) NGRP= 1106(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4258(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 4372(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4453(MAXA= 36000) NBOND= 3646(MAXB= 36000) NTHETA= 4437(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5101(MAXA= 36000) NBOND= 4078(MAXB= 36000) NTHETA= 4653(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4453(MAXA= 36000) NBOND= 3646(MAXB= 36000) NTHETA= 4437(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5101(MAXA= 36000) NBOND= 4078(MAXB= 36000) NTHETA= 4653(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4453(MAXA= 36000) NBOND= 3646(MAXB= 36000) NTHETA= 4437(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5101(MAXA= 36000) NBOND= 4078(MAXB= 36000) NTHETA= 4653(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4603(MAXA= 36000) NBOND= 3746(MAXB= 36000) NTHETA= 4487(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4178(MAXB= 36000) NTHETA= 4703(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4792(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 4550(MAXT= 36000) NGRP= 1072(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5440(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 4766(MAXT= 36000) NGRP= 1288(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3982(MAXB= 36000) NTHETA= 4605(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4414(MAXB= 36000) NTHETA= 4821(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3982(MAXB= 36000) NTHETA= 4605(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4414(MAXB= 36000) NTHETA= 4821(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3982(MAXB= 36000) NTHETA= 4605(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4414(MAXB= 36000) NTHETA= 4821(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 3982(MAXB= 36000) NTHETA= 4605(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4414(MAXB= 36000) NTHETA= 4821(MAXT= 36000) NGRP= 1343(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 3984(MAXB= 36000) NTHETA= 4606(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5608(MAXA= 36000) NBOND= 4416(MAXB= 36000) NTHETA= 4822(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 3984(MAXB= 36000) NTHETA= 4606(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5608(MAXA= 36000) NBOND= 4416(MAXB= 36000) NTHETA= 4822(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 3984(MAXB= 36000) NTHETA= 4606(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5608(MAXA= 36000) NBOND= 4416(MAXB= 36000) NTHETA= 4822(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4960(MAXA= 36000) NBOND= 3984(MAXB= 36000) NTHETA= 4606(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5608(MAXA= 36000) NBOND= 4416(MAXB= 36000) NTHETA= 4822(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4972(MAXA= 36000) NBOND= 3992(MAXB= 36000) NTHETA= 4610(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5620(MAXA= 36000) NBOND= 4424(MAXB= 36000) NTHETA= 4826(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4470(MAXB= 36000) NTHETA= 4849(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4470(MAXB= 36000) NTHETA= 4849(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4470(MAXB= 36000) NTHETA= 4849(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5689(MAXA= 36000) NBOND= 4470(MAXB= 36000) NTHETA= 4849(MAXT= 36000) NGRP= 1371(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5194(MAXA= 36000) NBOND= 4140(MAXB= 36000) NTHETA= 4684(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5842(MAXA= 36000) NBOND= 4572(MAXB= 36000) NTHETA= 4900(MAXT= 36000) NGRP= 1422(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5395(MAXA= 36000) NBOND= 4274(MAXB= 36000) NTHETA= 4751(MAXT= 36000) NGRP= 1273(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6043(MAXA= 36000) NBOND= 4706(MAXB= 36000) NTHETA= 4967(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4784(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4772(MAXB= 36000) NTHETA= 5000(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4784(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4772(MAXB= 36000) NTHETA= 5000(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4340(MAXB= 36000) NTHETA= 4784(MAXT= 36000) NGRP= 1306(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 4772(MAXB= 36000) NTHETA= 5000(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5557(MAXA= 36000) NBOND= 4382(MAXB= 36000) NTHETA= 4805(MAXT= 36000) NGRP= 1327(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6205(MAXA= 36000) NBOND= 4814(MAXB= 36000) NTHETA= 5021(MAXT= 36000) NGRP= 1543(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5734(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 4864(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6382(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 5080(MAXT= 36000) NGRP= 1602(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4516(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4948(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4516(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4948(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4516(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4948(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4516(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4948(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4516(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4948(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4516(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1394(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6406(MAXA= 36000) NBOND= 4948(MAXB= 36000) NTHETA= 5088(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4516(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1394(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= 5758(MAXA= 36000) NBOND= 4516(MAXB= 36000) NTHETA= 4872(MAXT= 36000) NGRP= 1394(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 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 3 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 6 atoms have been selected out of 5758 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 5758 SELRPN: 2 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 5758 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5758 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5758 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5758 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3798 atoms have been selected out of 5758 SELRPN: 3798 atoms have been selected out of 5758 SELRPN: 3798 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5758 SELRPN: 1960 atoms have been selected out of 5758 SELRPN: 1960 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11394 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14836 exclusions, 5043 interactions(1-4) and 9793 GB exclusions NBONDS: found 552678 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9741.862 grad(E)=76.892 E(BOND)=227.957 E(ANGL)=88.967 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2249.762 E(ELEC)=-13262.270 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9831.549 grad(E)=76.695 E(BOND)=232.174 E(ANGL)=95.126 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2241.055 E(ELEC)=-13353.625 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-9985.349 grad(E)=76.598 E(BOND)=328.540 E(ANGL)=231.927 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2208.929 E(ELEC)=-13708.467 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10166.801 grad(E)=76.442 E(BOND)=464.018 E(ANGL)=148.732 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2185.051 E(ELEC)=-13918.323 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10244.806 grad(E)=76.491 E(BOND)=715.590 E(ANGL)=98.478 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2159.079 E(ELEC)=-14171.675 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10505.144 grad(E)=76.438 E(BOND)=761.225 E(ANGL)=101.391 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2161.542 E(ELEC)=-14483.024 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10676.497 grad(E)=76.710 E(BOND)=1115.102 E(ANGL)=126.978 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2183.286 E(ELEC)=-15055.584 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11095.062 grad(E)=77.152 E(BOND)=963.389 E(ANGL)=196.813 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2240.560 E(ELEC)=-15449.545 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11095.890 grad(E)=77.084 E(BOND)=962.896 E(ANGL)=183.869 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2236.592 E(ELEC)=-15432.968 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11516.864 grad(E)=76.859 E(BOND)=948.341 E(ANGL)=191.187 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2292.255 E(ELEC)=-15902.369 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11521.732 grad(E)=76.765 E(BOND)=935.264 E(ANGL)=164.390 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2284.060 E(ELEC)=-15859.168 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11713.885 grad(E)=76.530 E(BOND)=650.624 E(ANGL)=139.549 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2271.632 E(ELEC)=-15729.412 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11718.183 grad(E)=76.462 E(BOND)=676.786 E(ANGL)=124.664 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2272.900 E(ELEC)=-15746.255 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11804.271 grad(E)=76.381 E(BOND)=568.318 E(ANGL)=102.627 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2270.235 E(ELEC)=-15699.173 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11821.548 grad(E)=76.426 E(BOND)=515.155 E(ANGL)=107.325 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2268.875 E(ELEC)=-15666.624 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11882.521 grad(E)=76.462 E(BOND)=442.073 E(ANGL)=189.144 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2255.686 E(ELEC)=-15723.146 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11885.228 grad(E)=76.416 E(BOND)=452.242 E(ANGL)=164.600 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2257.697 E(ELEC)=-15713.489 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11976.309 grad(E)=76.395 E(BOND)=405.244 E(ANGL)=159.233 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2251.792 E(ELEC)=-15746.301 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-12058.989 grad(E)=76.511 E(BOND)=400.177 E(ANGL)=156.578 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2247.974 E(ELEC)=-15817.440 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552865 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12271.693 grad(E)=76.544 E(BOND)=518.306 E(ANGL)=125.926 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2219.601 E(ELEC)=-16089.246 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-12283.374 grad(E)=76.647 E(BOND)=574.880 E(ANGL)=142.294 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2215.845 E(ELEC)=-16170.115 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12369.524 grad(E)=76.601 E(BOND)=973.762 E(ANGL)=150.745 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2185.254 E(ELEC)=-16633.006 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12424.036 grad(E)=76.390 E(BOND)=779.772 E(ANGL)=106.465 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2193.077 E(ELEC)=-16457.071 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12470.970 grad(E)=76.364 E(BOND)=715.528 E(ANGL)=103.474 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2190.642 E(ELEC)=-16434.336 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-12510.341 grad(E)=76.428 E(BOND)=626.222 E(ANGL)=111.208 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2186.801 E(ELEC)=-16388.294 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12569.056 grad(E)=76.501 E(BOND)=557.176 E(ANGL)=158.158 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2200.804 E(ELEC)=-16438.915 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12576.704 grad(E)=76.415 E(BOND)=569.022 E(ANGL)=130.231 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2196.570 E(ELEC)=-16426.248 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12642.907 grad(E)=76.421 E(BOND)=546.924 E(ANGL)=146.143 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2218.921 E(ELEC)=-16508.616 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12653.378 grad(E)=76.477 E(BOND)=551.440 E(ANGL)=165.005 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2236.337 E(ELEC)=-16559.881 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-12715.039 grad(E)=76.408 E(BOND)=517.722 E(ANGL)=117.487 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2254.245 E(ELEC)=-16558.215 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-12716.890 grad(E)=76.380 E(BOND)=520.644 E(ANGL)=115.795 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2251.397 E(ELEC)=-16558.448 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12761.802 grad(E)=76.361 E(BOND)=526.352 E(ANGL)=110.435 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2257.229 E(ELEC)=-16609.539 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-12842.574 grad(E)=76.492 E(BOND)=615.138 E(ANGL)=138.236 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2291.894 E(ELEC)=-16841.563 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553252 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-12915.247 grad(E)=76.575 E(BOND)=813.285 E(ANGL)=157.915 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2330.302 E(ELEC)=-17170.471 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-12933.807 grad(E)=76.438 E(BOND)=733.711 E(ANGL)=129.691 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2315.293 E(ELEC)=-17066.223 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13042.068 grad(E)=76.378 E(BOND)=641.947 E(ANGL)=110.994 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2336.476 E(ELEC)=-17085.207 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13085.585 grad(E)=76.444 E(BOND)=588.957 E(ANGL)=112.349 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2364.351 E(ELEC)=-17104.963 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0009 ----------------------- | Etotal =-12953.844 grad(E)=77.100 E(BOND)=655.129 E(ANGL)=322.125 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2426.115 E(ELEC)=-17310.934 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-13143.287 grad(E)=76.386 E(BOND)=576.763 E(ANGL)=123.041 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2384.500 E(ELEC)=-17181.313 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-13184.930 grad(E)=76.353 E(BOND)=526.436 E(ANGL)=121.809 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2374.595 E(ELEC)=-17161.491 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5758 X-PLOR> vector do (refx=x) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17274 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14836 exclusions, 5043 interactions(1-4) and 9793 GB exclusions NBONDS: found 553427 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 =-13184.930 grad(E)=76.353 E(BOND)=526.436 E(ANGL)=121.809 | | E(DIHE)=895.336 E(IMPR)=0.377 E(VDW )=2374.595 E(ELEC)=-17161.491 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13258.709 grad(E)=71.272 E(BOND)=524.877 E(ANGL)=121.708 | | E(DIHE)=895.319 E(IMPR)=0.377 E(VDW )=2302.631 E(ELEC)=-17161.617 | | E(HARM)=0.001 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=54.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13722.057 grad(E)=39.481 E(BOND)=511.785 E(ANGL)=120.928 | | E(DIHE)=895.166 E(IMPR)=17.787 E(VDW )=1836.676 E(ELEC)=-17162.708 | | E(HARM)=0.058 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=55.034 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14167.380 grad(E)=14.641 E(BOND)=487.728 E(ANGL)=120.031 | | E(DIHE)=894.832 E(IMPR)=18.048 E(VDW )=1414.496 E(ELEC)=-17164.934 | | E(HARM)=0.523 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=58.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14275.657 grad(E)=11.011 E(BOND)=474.002 E(ANGL)=120.157 | | E(DIHE)=894.606 E(IMPR)=18.250 E(VDW )=1314.256 E(ELEC)=-17166.363 | | E(HARM)=1.140 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=65.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14332.593 grad(E)=9.686 E(BOND)=433.598 E(ANGL)=118.111 | | E(DIHE)=894.244 E(IMPR)=18.021 E(VDW )=1305.022 E(ELEC)=-17170.289 | | E(HARM)=1.188 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=64.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14497.949 grad(E)=6.475 E(BOND)=352.446 E(ANGL)=119.684 | | E(DIHE)=891.980 E(IMPR)=16.661 E(VDW )=1250.467 E(ELEC)=-17194.891 | | E(HARM)=2.224 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=61.573 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-14626.303 grad(E)=4.103 E(BOND)=344.544 E(ANGL)=119.688 | | E(DIHE)=890.017 E(IMPR)=14.629 E(VDW )=1157.002 E(ELEC)=-17225.192 | | E(HARM)=3.804 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=67.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-14678.671 grad(E)=4.913 E(BOND)=372.621 E(ANGL)=126.342 | | E(DIHE)=887.913 E(IMPR)=13.178 E(VDW )=1091.931 E(ELEC)=-17257.765 | | E(HARM)=6.403 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=79.071 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-14821.989 grad(E)=4.563 E(BOND)=369.433 E(ANGL)=128.988 | | E(DIHE)=883.706 E(IMPR)=18.804 E(VDW )=1009.752 E(ELEC)=-17326.638 | | E(HARM)=10.895 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=80.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-14831.701 grad(E)=6.092 E(BOND)=395.383 E(ANGL)=135.834 | | E(DIHE)=882.303 E(IMPR)=20.682 E(VDW )=985.438 E(ELEC)=-17349.717 | | E(HARM)=13.027 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=81.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15009.220 grad(E)=4.574 E(BOND)=401.155 E(ANGL)=178.991 | | E(DIHE)=874.045 E(IMPR)=27.151 E(VDW )=867.905 E(ELEC)=-17468.834 | | E(HARM)=27.171 E(CDIH)=13.990 E(NCS )=0.000 E(NOE )=69.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15013.677 grad(E)=5.314 E(BOND)=416.745 E(ANGL)=192.595 | | E(DIHE)=872.589 E(IMPR)=29.045 E(VDW )=849.976 E(ELEC)=-17490.630 | | E(HARM)=30.669 E(CDIH)=17.701 E(NCS )=0.000 E(NOE )=67.633 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-15125.612 grad(E)=5.755 E(BOND)=402.000 E(ANGL)=241.197 | | E(DIHE)=865.929 E(IMPR)=40.252 E(VDW )=791.979 E(ELEC)=-17576.460 | | E(HARM)=49.521 E(CDIH)=13.340 E(NCS )=0.000 E(NOE )=46.629 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-15128.267 grad(E)=5.021 E(BOND)=393.138 E(ANGL)=232.033 | | E(DIHE)=866.752 E(IMPR)=38.552 E(VDW )=797.930 E(ELEC)=-17565.200 | | E(HARM)=46.594 E(CDIH)=12.923 E(NCS )=0.000 E(NOE )=49.011 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-15216.239 grad(E)=4.483 E(BOND)=360.780 E(ANGL)=243.664 | | E(DIHE)=863.496 E(IMPR)=44.633 E(VDW )=790.975 E(ELEC)=-17624.556 | | E(HARM)=60.898 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=35.401 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15216.244 grad(E)=4.461 E(BOND)=360.590 E(ANGL)=243.498 | | E(DIHE)=863.519 E(IMPR)=44.579 E(VDW )=790.930 E(ELEC)=-17624.097 | | E(HARM)=60.772 E(CDIH)=8.475 E(NCS )=0.000 E(NOE )=35.491 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-15274.132 grad(E)=5.291 E(BOND)=377.436 E(ANGL)=234.725 | | E(DIHE)=861.190 E(IMPR)=47.481 E(VDW )=766.885 E(ELEC)=-17674.189 | | E(HARM)=71.714 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=37.313 | | 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= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-15280.067 grad(E)=3.924 E(BOND)=357.291 E(ANGL)=234.601 | | E(DIHE)=861.714 E(IMPR)=46.713 E(VDW )=772.250 E(ELEC)=-17662.515 | | E(HARM)=68.962 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=36.833 | | 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= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-15354.573 grad(E)=2.744 E(BOND)=346.930 E(ANGL)=223.867 | | E(DIHE)=860.265 E(IMPR)=49.787 E(VDW )=752.485 E(ELEC)=-17710.457 | | E(HARM)=80.719 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=40.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-15381.932 grad(E)=3.776 E(BOND)=364.280 E(ANGL)=226.210 | | E(DIHE)=858.913 E(IMPR)=53.878 E(VDW )=734.900 E(ELEC)=-17761.351 | | E(HARM)=95.330 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=44.036 | | 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= 22 ------ stepsize= 0.0008 ----------------------- | Etotal =-15445.106 grad(E)=5.165 E(BOND)=380.355 E(ANGL)=216.269 | | E(DIHE)=858.404 E(IMPR)=57.154 E(VDW )=712.201 E(ELEC)=-17847.683 | | E(HARM)=118.815 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=57.773 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-15452.812 grad(E)=3.736 E(BOND)=359.963 E(ANGL)=214.435 | | E(DIHE)=858.486 E(IMPR)=56.177 E(VDW )=716.527 E(ELEC)=-17826.160 | | E(HARM)=112.409 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=53.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-15521.761 grad(E)=3.535 E(BOND)=365.085 E(ANGL)=219.563 | | E(DIHE)=856.975 E(IMPR)=58.396 E(VDW )=706.511 E(ELEC)=-17923.698 | | E(HARM)=135.845 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=57.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-15521.762 grad(E)=3.527 E(BOND)=364.971 E(ANGL)=219.521 | | E(DIHE)=856.978 E(IMPR)=58.390 E(VDW )=706.528 E(ELEC)=-17923.488 | | E(HARM)=135.789 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=57.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-15578.192 grad(E)=3.465 E(BOND)=370.268 E(ANGL)=227.582 | | E(DIHE)=854.987 E(IMPR)=63.257 E(VDW )=707.662 E(ELEC)=-18017.712 | | E(HARM)=164.394 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=49.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-15578.484 grad(E)=3.230 E(BOND)=367.090 E(ANGL)=226.370 | | E(DIHE)=855.116 E(IMPR)=62.889 E(VDW )=707.327 E(ELEC)=-18011.413 | | E(HARM)=162.324 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=49.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-15634.014 grad(E)=2.982 E(BOND)=371.054 E(ANGL)=217.691 | | E(DIHE)=853.932 E(IMPR)=63.652 E(VDW )=709.563 E(ELEC)=-18078.918 | | E(HARM)=182.746 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=43.740 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-15635.090 grad(E)=3.423 E(BOND)=376.945 E(ANGL)=217.761 | | E(DIHE)=853.750 E(IMPR)=63.846 E(VDW )=710.357 E(ELEC)=-18089.695 | | E(HARM)=186.264 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=42.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-15695.176 grad(E)=3.238 E(BOND)=389.296 E(ANGL)=224.213 | | E(DIHE)=851.903 E(IMPR)=64.418 E(VDW )=708.293 E(ELEC)=-18192.523 | | E(HARM)=212.309 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=41.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-15695.363 grad(E)=3.422 E(BOND)=392.246 E(ANGL)=225.312 | | E(DIHE)=851.797 E(IMPR)=64.489 E(VDW )=708.279 E(ELEC)=-18198.596 | | E(HARM)=213.968 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=41.392 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-15753.528 grad(E)=3.126 E(BOND)=385.417 E(ANGL)=235.028 | | E(DIHE)=849.312 E(IMPR)=64.590 E(VDW )=703.657 E(ELEC)=-18286.359 | | E(HARM)=246.956 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=44.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-15753.530 grad(E)=3.107 E(BOND)=385.216 E(ANGL)=234.881 | | E(DIHE)=849.328 E(IMPR)=64.585 E(VDW )=703.669 E(ELEC)=-18285.776 | | E(HARM)=246.721 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=44.325 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-15788.083 grad(E)=3.580 E(BOND)=370.517 E(ANGL)=240.301 | | E(DIHE)=847.190 E(IMPR)=65.304 E(VDW )=705.480 E(ELEC)=-18343.612 | | E(HARM)=275.293 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=48.425 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-15791.087 grad(E)=2.725 E(BOND)=365.706 E(ANGL)=237.553 | | E(DIHE)=847.646 E(IMPR)=65.071 E(VDW )=704.736 E(ELEC)=-18330.867 | | E(HARM)=268.707 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=47.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-15826.471 grad(E)=2.233 E(BOND)=358.590 E(ANGL)=240.972 | | E(DIHE)=846.287 E(IMPR)=65.276 E(VDW )=708.615 E(ELEC)=-18381.758 | | E(HARM)=285.412 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=48.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-15828.518 grad(E)=2.761 E(BOND)=362.873 E(ANGL)=243.385 | | E(DIHE)=845.887 E(IMPR)=65.413 E(VDW )=709.993 E(ELEC)=-18397.329 | | E(HARM)=290.779 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=49.026 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-15873.701 grad(E)=2.610 E(BOND)=364.587 E(ANGL)=241.509 | | E(DIHE)=844.023 E(IMPR)=65.144 E(VDW )=716.272 E(ELEC)=-18465.406 | | E(HARM)=311.895 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=46.761 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15875.801 grad(E)=3.220 E(BOND)=371.901 E(ANGL)=243.083 | | E(DIHE)=843.541 E(IMPR)=65.194 E(VDW )=718.251 E(ELEC)=-18483.690 | | E(HARM)=317.964 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=46.225 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-15920.212 grad(E)=2.953 E(BOND)=380.200 E(ANGL)=247.309 | | E(DIHE)=841.434 E(IMPR)=66.648 E(VDW )=729.315 E(ELEC)=-18580.377 | | E(HARM)=349.949 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=42.988 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16270.161 grad(E)=2.952 E(BOND)=380.200 E(ANGL)=247.309 | | E(DIHE)=841.434 E(IMPR)=66.648 E(VDW )=729.315 E(ELEC)=-18580.377 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=42.988 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16279.044 grad(E)=2.337 E(BOND)=374.329 E(ANGL)=246.478 | | E(DIHE)=841.380 E(IMPR)=66.498 E(VDW )=728.792 E(ELEC)=-18581.872 | | E(HARM)=0.005 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=43.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16292.552 grad(E)=2.032 E(BOND)=368.693 E(ANGL)=245.237 | | E(DIHE)=841.199 E(IMPR)=65.997 E(VDW )=727.124 E(ELEC)=-18587.071 | | E(HARM)=0.095 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=45.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16308.884 grad(E)=1.476 E(BOND)=363.716 E(ANGL)=239.994 | | E(DIHE)=841.054 E(IMPR)=66.087 E(VDW )=724.935 E(ELEC)=-18592.772 | | E(HARM)=0.209 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=47.104 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-16315.408 grad(E)=2.130 E(BOND)=366.884 E(ANGL)=236.146 | | E(DIHE)=840.900 E(IMPR)=66.237 E(VDW )=722.797 E(ELEC)=-18599.345 | | E(HARM)=0.473 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=49.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16340.018 grad(E)=1.977 E(BOND)=365.513 E(ANGL)=228.651 | | E(DIHE)=840.498 E(IMPR)=66.472 E(VDW )=720.836 E(ELEC)=-18617.933 | | E(HARM)=1.399 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=51.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16340.135 grad(E)=2.112 E(BOND)=366.509 E(ANGL)=228.469 | | E(DIHE)=840.471 E(IMPR)=66.502 E(VDW )=720.726 E(ELEC)=-18619.308 | | E(HARM)=1.496 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=51.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16364.797 grad(E)=2.423 E(BOND)=373.369 E(ANGL)=230.376 | | E(DIHE)=839.828 E(IMPR)=67.134 E(VDW )=723.161 E(ELEC)=-18656.978 | | E(HARM)=3.198 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=50.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16364.804 grad(E)=2.464 E(BOND)=373.778 E(ANGL)=230.498 | | E(DIHE)=839.818 E(IMPR)=67.148 E(VDW )=723.210 E(ELEC)=-18657.625 | | E(HARM)=3.236 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=50.518 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16396.627 grad(E)=2.036 E(BOND)=373.698 E(ANGL)=231.184 | | E(DIHE)=839.126 E(IMPR)=67.950 E(VDW )=730.315 E(ELEC)=-18696.890 | | E(HARM)=5.872 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=47.337 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16399.646 grad(E)=2.683 E(BOND)=380.352 E(ANGL)=233.557 | | E(DIHE)=838.851 E(IMPR)=68.376 E(VDW )=733.723 E(ELEC)=-18713.321 | | E(HARM)=7.307 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=46.123 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16439.278 grad(E)=2.465 E(BOND)=377.909 E(ANGL)=232.948 | | E(DIHE)=838.246 E(IMPR)=69.475 E(VDW )=747.694 E(ELEC)=-18764.971 | | E(HARM)=13.458 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=43.603 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16440.128 grad(E)=2.834 E(BOND)=381.316 E(ANGL)=233.919 | | E(DIHE)=838.153 E(IMPR)=69.714 E(VDW )=750.254 E(ELEC)=-18773.699 | | E(HARM)=14.735 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=43.229 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16478.614 grad(E)=2.804 E(BOND)=386.813 E(ANGL)=244.899 | | E(DIHE)=836.476 E(IMPR)=71.066 E(VDW )=762.114 E(ELEC)=-18852.975 | | E(HARM)=25.560 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=45.847 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-16478.724 grad(E)=2.655 E(BOND)=385.052 E(ANGL)=243.952 | | E(DIHE)=836.558 E(IMPR)=70.983 E(VDW )=761.450 E(ELEC)=-18848.919 | | E(HARM)=24.918 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=45.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16515.838 grad(E)=2.524 E(BOND)=384.951 E(ANGL)=246.317 | | E(DIHE)=835.004 E(IMPR)=71.782 E(VDW )=768.550 E(ELEC)=-18910.175 | | E(HARM)=36.445 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=50.337 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-16516.234 grad(E)=2.797 E(BOND)=387.637 E(ANGL)=247.259 | | E(DIHE)=834.831 E(IMPR)=71.896 E(VDW )=769.586 E(ELEC)=-18917.284 | | E(HARM)=37.957 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=50.919 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16556.118 grad(E)=2.543 E(BOND)=383.304 E(ANGL)=244.833 | | E(DIHE)=833.025 E(IMPR)=72.677 E(VDW )=782.656 E(ELEC)=-18982.367 | | E(HARM)=53.779 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=54.730 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-16556.238 grad(E)=2.684 E(BOND)=384.536 E(ANGL)=245.107 | | E(DIHE)=832.924 E(IMPR)=72.738 E(VDW )=783.525 E(ELEC)=-18986.178 | | E(HARM)=54.808 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=54.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-16588.930 grad(E)=2.930 E(BOND)=392.784 E(ANGL)=252.193 | | E(DIHE)=830.126 E(IMPR)=72.561 E(VDW )=800.034 E(ELEC)=-19066.485 | | E(HARM)=72.991 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=54.330 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-16589.342 grad(E)=2.627 E(BOND)=389.364 E(ANGL)=250.785 | | E(DIHE)=830.402 E(IMPR)=72.557 E(VDW )=798.255 E(ELEC)=-19058.381 | | E(HARM)=71.009 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=54.365 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-16627.812 grad(E)=2.199 E(BOND)=383.234 E(ANGL)=252.806 | | E(DIHE)=828.229 E(IMPR)=71.765 E(VDW )=814.043 E(ELEC)=-19117.301 | | E(HARM)=87.805 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=49.125 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16629.575 grad(E)=2.687 E(BOND)=387.150 E(ANGL)=255.043 | | E(DIHE)=827.666 E(IMPR)=71.636 E(VDW )=818.630 E(ELEC)=-19133.024 | | E(HARM)=92.691 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=47.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-16656.914 grad(E)=3.299 E(BOND)=390.494 E(ANGL)=256.475 | | E(DIHE)=825.604 E(IMPR)=70.246 E(VDW )=840.896 E(ELEC)=-19202.429 | | E(HARM)=116.895 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=41.745 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-16660.104 grad(E)=2.415 E(BOND)=382.551 E(ANGL)=254.623 | | E(DIHE)=826.093 E(IMPR)=70.505 E(VDW )=835.148 E(ELEC)=-19185.469 | | E(HARM)=110.622 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=43.123 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-16691.449 grad(E)=1.943 E(BOND)=383.268 E(ANGL)=253.175 | | E(DIHE)=824.673 E(IMPR)=70.144 E(VDW )=842.359 E(ELEC)=-19236.865 | | E(HARM)=125.650 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=42.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16694.111 grad(E)=2.522 E(BOND)=390.046 E(ANGL)=254.415 | | E(DIHE)=824.138 E(IMPR)=70.089 E(VDW )=845.475 E(ELEC)=-19256.965 | | E(HARM)=131.923 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=42.777 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-16725.234 grad(E)=2.753 E(BOND)=395.004 E(ANGL)=250.109 | | E(DIHE)=822.361 E(IMPR)=69.755 E(VDW )=851.210 E(ELEC)=-19317.988 | | E(HARM)=154.065 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=46.635 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-16725.462 grad(E)=2.533 E(BOND)=392.814 E(ANGL)=249.928 | | E(DIHE)=822.497 E(IMPR)=69.760 E(VDW )=850.649 E(ELEC)=-19313.166 | | E(HARM)=152.218 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=46.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16758.655 grad(E)=2.355 E(BOND)=395.982 E(ANGL)=245.240 | | E(DIHE)=821.017 E(IMPR)=69.577 E(VDW )=856.963 E(ELEC)=-19373.484 | | E(HARM)=173.172 E(CDIH)=2.433 E(NCS )=0.000 E(NOE )=50.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16758.784 grad(E)=2.499 E(BOND)=397.584 E(ANGL)=245.296 | | E(DIHE)=820.922 E(IMPR)=69.584 E(VDW )=857.466 E(ELEC)=-19377.482 | | E(HARM)=174.642 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=50.741 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-16786.517 grad(E)=2.646 E(BOND)=404.611 E(ANGL)=244.976 | | E(DIHE)=818.882 E(IMPR)=70.719 E(VDW )=865.470 E(ELEC)=-19443.225 | | E(HARM)=197.289 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=52.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-16787.089 grad(E)=2.298 E(BOND)=400.844 E(ANGL)=244.288 | | E(DIHE)=819.130 E(IMPR)=70.546 E(VDW )=864.378 E(ELEC)=-19434.995 | | E(HARM)=194.313 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=52.476 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16811.516 grad(E)=2.119 E(BOND)=395.502 E(ANGL)=242.153 | | E(DIHE)=817.543 E(IMPR)=71.670 E(VDW )=872.398 E(ELEC)=-19472.944 | | E(HARM)=210.496 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=50.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16811.538 grad(E)=2.181 E(BOND)=395.855 E(ANGL)=242.216 | | E(DIHE)=817.495 E(IMPR)=71.710 E(VDW )=872.669 E(ELEC)=-19474.129 | | E(HARM)=211.025 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=50.288 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-16835.212 grad(E)=2.029 E(BOND)=392.067 E(ANGL)=245.148 | | E(DIHE)=815.995 E(IMPR)=73.828 E(VDW )=878.981 E(ELEC)=-19515.492 | | E(HARM)=225.793 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=46.422 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-16835.337 grad(E)=2.178 E(BOND)=392.988 E(ANGL)=245.670 | | E(DIHE)=815.881 E(IMPR)=74.005 E(VDW )=879.550 E(ELEC)=-19518.733 | | E(HARM)=227.007 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=46.139 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-16858.042 grad(E)=2.225 E(BOND)=394.555 E(ANGL)=255.357 | | E(DIHE)=814.059 E(IMPR)=76.443 E(VDW )=880.045 E(ELEC)=-19567.331 | | E(HARM)=242.875 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=43.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-16858.088 grad(E)=2.129 E(BOND)=393.737 E(ANGL)=254.763 | | E(DIHE)=814.136 E(IMPR)=76.330 E(VDW )=879.993 E(ELEC)=-19565.235 | | E(HARM)=242.157 E(CDIH)=2.105 E(NCS )=0.000 E(NOE )=43.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-16881.391 grad(E)=2.001 E(BOND)=392.955 E(ANGL)=260.996 | | E(DIHE)=812.483 E(IMPR)=78.660 E(VDW )=874.608 E(ELEC)=-19603.491 | | E(HARM)=255.832 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=44.852 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16788 -2.97546 16.46316 velocity [A/ps] : 0.00439 -0.00637 -0.00042 ang. mom. [amu A/ps] : 32316.36705-143736.34410 112416.82221 kin. ener. [Kcal/mol] : 0.02065 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16788 -2.97546 16.46316 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15457.583 E(kin)=1679.641 temperature=97.862 | | Etotal =-17137.224 grad(E)=2.101 E(BOND)=392.955 E(ANGL)=260.996 | | E(DIHE)=812.483 E(IMPR)=78.660 E(VDW )=874.608 E(ELEC)=-19603.491 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=44.852 | | 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 555247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13846.646 E(kin)=1508.842 temperature=87.911 | | Etotal =-15355.488 grad(E)=16.253 E(BOND)=941.861 E(ANGL)=643.162 | | E(DIHE)=804.611 E(IMPR)=101.703 E(VDW )=829.888 E(ELEC)=-19305.318 | | E(HARM)=575.737 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=49.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14455.326 E(kin)=1456.376 temperature=84.854 | | Etotal =-15911.701 grad(E)=13.457 E(BOND)=729.072 E(ANGL)=533.213 | | E(DIHE)=809.334 E(IMPR)=89.860 E(VDW )=909.225 E(ELEC)=-19470.257 | | E(HARM)=434.234 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=49.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=505.005 E(kin)=171.377 temperature=9.985 | | Etotal =411.610 grad(E)=2.305 E(BOND)=95.710 E(ANGL)=87.221 | | E(DIHE)=3.075 E(IMPR)=5.731 E(VDW )=45.869 E(ELEC)=120.526 | | E(HARM)=200.265 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=3.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14078.366 E(kin)=1730.056 temperature=100.799 | | Etotal =-15808.422 grad(E)=15.487 E(BOND)=724.955 E(ANGL)=615.186 | | E(DIHE)=800.751 E(IMPR)=94.547 E(VDW )=940.183 E(ELEC)=-19539.067 | | E(HARM)=498.377 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=52.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13925.668 E(kin)=1762.522 temperature=102.691 | | Etotal =-15688.190 grad(E)=14.720 E(BOND)=773.822 E(ANGL)=594.137 | | E(DIHE)=801.677 E(IMPR)=101.500 E(VDW )=877.717 E(ELEC)=-19457.711 | | E(HARM)=566.044 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=50.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.284 E(kin)=116.302 temperature=6.776 | | Etotal =143.931 grad(E)=1.493 E(BOND)=83.487 E(ANGL)=62.030 | | E(DIHE)=1.915 E(IMPR)=2.912 E(VDW )=33.932 E(ELEC)=100.420 | | E(HARM)=32.974 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=4.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14190.497 E(kin)=1609.449 temperature=93.772 | | Etotal =-15799.946 grad(E)=14.088 E(BOND)=751.447 E(ANGL)=563.675 | | E(DIHE)=805.505 E(IMPR)=95.680 E(VDW )=893.471 E(ELEC)=-19463.984 | | E(HARM)=500.139 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=50.235 | | 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 100 steps ----------------------- | E(kin)+E(total)=448.278 E(kin)=211.848 temperature=12.343 | | Etotal =327.962 grad(E)=2.042 E(BOND)=92.552 E(ANGL)=81.582 | | E(DIHE)=4.607 E(IMPR)=7.385 E(VDW )=43.312 E(ELEC)=111.107 | | E(HARM)=157.925 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=3.832 | | 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 555193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14032.667 E(kin)=1817.453 temperature=105.891 | | Etotal =-15850.120 grad(E)=13.329 E(BOND)=706.719 E(ANGL)=529.016 | | E(DIHE)=813.432 E(IMPR)=91.156 E(VDW )=865.454 E(ELEC)=-19424.317 | | E(HARM)=514.850 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=50.528 | | 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)=-14056.815 E(kin)=1711.318 temperature=99.708 | | Etotal =-15768.132 grad(E)=14.346 E(BOND)=754.606 E(ANGL)=576.495 | | E(DIHE)=804.638 E(IMPR)=92.867 E(VDW )=909.627 E(ELEC)=-19462.619 | | E(HARM)=499.754 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=52.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.869 E(kin)=99.495 temperature=5.797 | | Etotal =97.070 grad(E)=1.316 E(BOND)=74.538 E(ANGL)=43.587 | | E(DIHE)=3.550 E(IMPR)=1.260 E(VDW )=21.421 E(ELEC)=32.295 | | E(HARM)=21.209 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14145.936 E(kin)=1643.405 temperature=95.751 | | Etotal =-15789.341 grad(E)=14.174 E(BOND)=752.500 E(ANGL)=567.948 | | E(DIHE)=805.216 E(IMPR)=94.743 E(VDW )=898.857 E(ELEC)=-19463.529 | | E(HARM)=500.011 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=50.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=371.658 E(kin)=188.482 temperature=10.982 | | Etotal =273.992 grad(E)=1.836 E(BOND)=86.976 E(ANGL)=71.462 | | E(DIHE)=4.303 E(IMPR)=6.217 E(VDW )=38.230 E(ELEC)=92.617 | | E(HARM)=129.525 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=3.871 | | 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 555327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14131.642 E(kin)=1662.927 temperature=96.888 | | Etotal =-15794.570 grad(E)=14.682 E(BOND)=789.749 E(ANGL)=566.603 | | E(DIHE)=815.431 E(IMPR)=92.008 E(VDW )=885.111 E(ELEC)=-19521.330 | | E(HARM)=516.741 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=57.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14089.242 E(kin)=1731.017 temperature=100.855 | | Etotal =-15820.259 grad(E)=14.338 E(BOND)=741.643 E(ANGL)=565.647 | | E(DIHE)=815.946 E(IMPR)=91.739 E(VDW )=884.996 E(ELEC)=-19489.403 | | E(HARM)=514.084 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=51.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.940 E(kin)=70.136 temperature=4.086 | | Etotal =67.664 grad(E)=0.728 E(BOND)=62.913 E(ANGL)=27.409 | | E(DIHE)=1.196 E(IMPR)=1.308 E(VDW )=12.334 E(ELEC)=36.731 | | E(HARM)=3.196 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=4.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14131.762 E(kin)=1665.308 temperature=97.027 | | Etotal =-15797.071 grad(E)=14.215 E(BOND)=749.786 E(ANGL)=567.373 | | E(DIHE)=807.899 E(IMPR)=93.992 E(VDW )=895.391 E(ELEC)=-19469.998 | | E(HARM)=503.529 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=50.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=323.004 E(kin)=171.211 temperature=9.975 | | Etotal =240.058 grad(E)=1.633 E(BOND)=81.763 E(ANGL)=63.395 | | E(DIHE)=5.986 E(IMPR)=5.577 E(VDW )=34.208 E(ELEC)=83.044 | | E(HARM)=112.349 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=4.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16449 -2.97432 16.46321 velocity [A/ps] : -0.00835 -0.02666 -0.00874 ang. mom. [amu A/ps] : 18309.15075-154491.18348 -43440.03345 kin. ener. [Kcal/mol] : 0.29483 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16449 -2.97432 16.46321 velocity [A/ps] : 0.01817 0.02498 -0.03090 ang. mom. [amu A/ps] : 99038.04000 12327.08869 70506.21600 kin. ener. [Kcal/mol] : 0.65685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16449 -2.97432 16.46321 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12846.388 E(kin)=3464.923 temperature=201.879 | | Etotal =-16311.311 grad(E)=14.422 E(BOND)=789.749 E(ANGL)=566.603 | | E(DIHE)=815.431 E(IMPR)=92.008 E(VDW )=885.111 E(ELEC)=-19521.330 | | E(HARM)=0.000 E(CDIH)=3.650 E(NCS )=0.000 E(NOE )=57.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10618.520 E(kin)=3233.757 temperature=188.410 | | Etotal =-13852.277 grad(E)=23.363 E(BOND)=1479.662 E(ANGL)=1016.390 | | E(DIHE)=807.119 E(IMPR)=113.452 E(VDW )=810.889 E(ELEC)=-19134.624 | | E(HARM)=998.158 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=50.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11487.225 E(kin)=3068.190 temperature=178.764 | | Etotal =-14555.415 grad(E)=21.266 E(BOND)=1234.311 E(ANGL)=900.498 | | E(DIHE)=809.839 E(IMPR)=102.487 E(VDW )=911.672 E(ELEC)=-19360.418 | | E(HARM)=784.267 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=56.223 | | 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)=725.471 E(kin)=217.387 temperature=12.666 | | Etotal =605.047 grad(E)=1.827 E(BOND)=123.693 E(ANGL)=111.067 | | E(DIHE)=4.176 E(IMPR)=5.698 E(VDW )=71.700 E(ELEC)=153.157 | | E(HARM)=338.786 E(CDIH)=1.414 E(NCS )=0.000 E(NOE )=4.793 | | 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 556401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10719.672 E(kin)=3430.646 temperature=199.882 | | Etotal =-14150.318 grad(E)=23.408 E(BOND)=1308.484 E(ANGL)=1021.519 | | E(DIHE)=811.901 E(IMPR)=102.428 E(VDW )=979.301 E(ELEC)=-19315.758 | | E(HARM)=874.450 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=62.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10630.857 E(kin)=3456.175 temperature=201.369 | | Etotal =-14087.031 grad(E)=22.761 E(BOND)=1340.726 E(ANGL)=979.620 | | E(DIHE)=803.698 E(IMPR)=110.187 E(VDW )=885.384 E(ELEC)=-19217.487 | | E(HARM)=947.718 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=56.664 | | 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)=43.382 E(kin)=118.445 temperature=6.901 | | Etotal =125.994 grad(E)=1.047 E(BOND)=85.741 E(ANGL)=67.222 | | E(DIHE)=3.031 E(IMPR)=3.770 E(VDW )=49.336 E(ELEC)=68.597 | | E(HARM)=31.792 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=4.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11059.041 E(kin)=3262.182 temperature=190.067 | | Etotal =-14321.223 grad(E)=22.014 E(BOND)=1287.519 E(ANGL)=940.059 | | E(DIHE)=806.768 E(IMPR)=106.337 E(VDW )=898.528 E(ELEC)=-19288.952 | | E(HARM)=865.993 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=56.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=668.907 E(kin)=261.297 temperature=15.224 | | Etotal =495.806 grad(E)=1.666 E(BOND)=118.982 E(ANGL)=99.962 | | E(DIHE)=4.769 E(IMPR)=6.178 E(VDW )=62.930 E(ELEC)=138.523 | | E(HARM)=254.111 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10637.479 E(kin)=3442.404 temperature=200.567 | | Etotal =-14079.882 grad(E)=22.317 E(BOND)=1313.542 E(ANGL)=943.889 | | E(DIHE)=835.156 E(IMPR)=107.639 E(VDW )=867.477 E(ELEC)=-19172.588 | | E(HARM)=968.733 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=49.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10697.172 E(kin)=3418.122 temperature=199.152 | | Etotal =-14115.294 grad(E)=22.598 E(BOND)=1329.344 E(ANGL)=961.697 | | E(DIHE)=818.882 E(IMPR)=104.769 E(VDW )=903.560 E(ELEC)=-19206.831 | | E(HARM)=907.572 E(CDIH)=7.079 E(NCS )=0.000 E(NOE )=58.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.226 E(kin)=100.264 temperature=5.842 | | Etotal =102.052 grad(E)=0.915 E(BOND)=75.473 E(ANGL)=50.985 | | E(DIHE)=7.667 E(IMPR)=3.564 E(VDW )=53.003 E(ELEC)=41.899 | | E(HARM)=40.572 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=6.469 | | 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)=-10938.418 E(kin)=3314.162 temperature=193.095 | | Etotal =-14252.580 grad(E)=22.208 E(BOND)=1301.461 E(ANGL)=947.272 | | E(DIHE)=810.806 E(IMPR)=105.814 E(VDW )=900.205 E(ELEC)=-19261.579 | | E(HARM)=879.852 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=57.174 | | 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 150 steps ----------------------- | E(kin)+E(total)=572.366 E(kin)=232.964 temperature=13.573 | | Etotal =420.449 grad(E)=1.485 E(BOND)=108.284 E(ANGL)=87.362 | | E(DIHE)=8.207 E(IMPR)=5.498 E(VDW )=59.851 E(ELEC)=121.968 | | E(HARM)=209.717 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=5.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10741.428 E(kin)=3524.019 temperature=205.322 | | Etotal =-14265.447 grad(E)=21.685 E(BOND)=1263.746 E(ANGL)=901.092 | | E(DIHE)=835.250 E(IMPR)=106.486 E(VDW )=966.776 E(ELEC)=-19235.855 | | E(HARM)=834.931 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=56.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10686.681 E(kin)=3452.977 temperature=201.183 | | Etotal =-14139.658 grad(E)=22.581 E(BOND)=1326.035 E(ANGL)=971.294 | | E(DIHE)=834.172 E(IMPR)=108.381 E(VDW )=920.507 E(ELEC)=-19271.348 | | E(HARM)=908.004 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=57.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.508 E(kin)=77.591 temperature=4.521 | | Etotal =80.042 grad(E)=0.628 E(BOND)=71.234 E(ANGL)=37.068 | | E(DIHE)=4.205 E(IMPR)=3.040 E(VDW )=35.181 E(ELEC)=55.990 | | E(HARM)=41.272 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=4.424 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10875.484 E(kin)=3348.866 temperature=195.117 | | Etotal =-14224.349 grad(E)=22.302 E(BOND)=1307.604 E(ANGL)=953.277 | | E(DIHE)=816.647 E(IMPR)=106.456 E(VDW )=905.281 E(ELEC)=-19264.021 | | E(HARM)=886.890 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=57.257 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=507.757 E(kin)=214.062 temperature=12.472 | | Etotal =369.562 grad(E)=1.334 E(BOND)=100.875 E(ANGL)=78.587 | | E(DIHE)=12.542 E(IMPR)=5.120 E(VDW )=55.438 E(ELEC)=109.356 | | E(HARM)=183.195 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=5.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16065 -2.97444 16.46353 velocity [A/ps] : -0.00482 0.01533 0.04134 ang. mom. [amu A/ps] :-105141.61372 88703.15215-191239.09001 kin. ener. [Kcal/mol] : 0.67677 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16065 -2.97444 16.46353 velocity [A/ps] : -0.00693 0.01312 0.01656 ang. mom. [amu A/ps] : -80876.62767 172325.39719 47900.91273 kin. ener. [Kcal/mol] : 0.17009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16065 -2.97444 16.46353 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9946.630 E(kin)=5153.748 temperature=300.276 | | Etotal =-15100.378 grad(E)=21.250 E(BOND)=1263.746 E(ANGL)=901.092 | | E(DIHE)=835.250 E(IMPR)=106.486 E(VDW )=966.776 E(ELEC)=-19235.855 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=56.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7100.088 E(kin)=4978.250 temperature=290.051 | | Etotal =-12078.338 grad(E)=29.265 E(BOND)=1987.225 E(ANGL)=1431.043 | | E(DIHE)=836.521 E(IMPR)=124.817 E(VDW )=828.910 E(ELEC)=-18789.646 | | E(HARM)=1442.760 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=54.551 | | 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)=-8251.528 E(kin)=4683.480 temperature=272.877 | | Etotal =-12935.008 grad(E)=27.180 E(BOND)=1763.259 E(ANGL)=1286.343 | | E(DIHE)=833.904 E(IMPR)=117.308 E(VDW )=946.829 E(ELEC)=-19079.208 | | E(HARM)=1122.099 E(CDIH)=8.272 E(NCS )=0.000 E(NOE )=66.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=937.575 E(kin)=246.759 temperature=14.377 | | Etotal =799.866 grad(E)=1.712 E(BOND)=145.617 E(ANGL)=121.520 | | E(DIHE)=3.977 E(IMPR)=7.300 E(VDW )=93.891 E(ELEC)=206.355 | | E(HARM)=484.042 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=8.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7279.503 E(kin)=5166.818 temperature=301.037 | | Etotal =-12446.320 grad(E)=29.106 E(BOND)=1928.611 E(ANGL)=1413.968 | | E(DIHE)=809.736 E(IMPR)=124.734 E(VDW )=978.701 E(ELEC)=-19078.686 | | E(HARM)=1293.866 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=72.864 | | 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)=-7153.967 E(kin)=5183.990 temperature=302.038 | | Etotal =-12337.956 grad(E)=28.715 E(BOND)=1921.262 E(ANGL)=1401.724 | | E(DIHE)=822.804 E(IMPR)=126.380 E(VDW )=901.682 E(ELEC)=-18940.595 | | E(HARM)=1356.510 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=62.571 | | 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)=60.475 E(kin)=96.259 temperature=5.608 | | Etotal =117.848 grad(E)=0.709 E(BOND)=76.367 E(ANGL)=66.453 | | E(DIHE)=7.418 E(IMPR)=2.805 E(VDW )=44.963 E(ELEC)=81.771 | | E(HARM)=31.235 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=7.836 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7702.747 E(kin)=4933.735 temperature=287.457 | | Etotal =-12636.482 grad(E)=27.948 E(BOND)=1842.261 E(ANGL)=1344.034 | | E(DIHE)=828.354 E(IMPR)=121.844 E(VDW )=924.255 E(ELEC)=-19009.902 | | E(HARM)=1239.304 E(CDIH)=8.989 E(NCS )=0.000 E(NOE )=64.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=861.692 E(kin)=312.579 temperature=18.212 | | Etotal =644.946 grad(E)=1.519 E(BOND)=140.568 E(ANGL)=113.665 | | E(DIHE)=8.138 E(IMPR)=7.153 E(VDW )=76.994 E(ELEC)=171.575 | | E(HARM)=362.455 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=8.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7206.176 E(kin)=5158.690 temperature=300.564 | | Etotal =-12364.865 grad(E)=28.843 E(BOND)=1915.609 E(ANGL)=1393.186 | | E(DIHE)=811.966 E(IMPR)=114.851 E(VDW )=968.563 E(ELEC)=-18964.427 | | E(HARM)=1328.682 E(CDIH)=12.660 E(NCS )=0.000 E(NOE )=54.046 | | 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)=-7249.813 E(kin)=5136.356 temperature=299.263 | | Etotal =-12386.169 grad(E)=28.567 E(BOND)=1902.493 E(ANGL)=1377.386 | | E(DIHE)=813.265 E(IMPR)=119.642 E(VDW )=953.293 E(ELEC)=-18931.481 | | E(HARM)=1305.504 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=64.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.577 E(kin)=69.297 temperature=4.038 | | Etotal =78.143 grad(E)=0.499 E(BOND)=70.096 E(ANGL)=45.974 | | E(DIHE)=3.301 E(IMPR)=3.463 E(VDW )=21.284 E(ELEC)=64.175 | | E(HARM)=8.463 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=6.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7551.769 E(kin)=5001.275 temperature=291.392 | | Etotal =-12553.044 grad(E)=28.154 E(BOND)=1862.338 E(ANGL)=1355.151 | | E(DIHE)=823.324 E(IMPR)=121.110 E(VDW )=933.935 E(ELEC)=-18983.762 | | E(HARM)=1261.371 E(CDIH)=9.145 E(NCS )=0.000 E(NOE )=64.343 | | 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 150 steps ----------------------- | E(kin)+E(total)=735.626 E(kin)=275.429 temperature=16.047 | | Etotal =541.537 grad(E)=1.306 E(BOND)=124.968 E(ANGL)=97.800 | | E(DIHE)=9.919 E(IMPR)=6.260 E(VDW )=65.502 E(ELEC)=149.548 | | E(HARM)=297.624 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=7.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7339.017 E(kin)=5249.185 temperature=305.837 | | Etotal =-12588.202 grad(E)=28.025 E(BOND)=1862.213 E(ANGL)=1317.732 | | E(DIHE)=827.436 E(IMPR)=115.536 E(VDW )=929.319 E(ELEC)=-18977.185 | | E(HARM)=1259.194 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=70.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7272.665 E(kin)=5172.528 temperature=301.370 | | Etotal =-12445.193 grad(E)=28.574 E(BOND)=1904.600 E(ANGL)=1376.654 | | E(DIHE)=821.776 E(IMPR)=120.464 E(VDW )=926.990 E(ELEC)=-18958.692 | | E(HARM)=1290.496 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=62.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.890 E(kin)=60.006 temperature=3.496 | | Etotal =73.161 grad(E)=0.465 E(BOND)=63.615 E(ANGL)=35.908 | | E(DIHE)=4.489 E(IMPR)=2.562 E(VDW )=22.415 E(ELEC)=47.268 | | E(HARM)=39.284 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=5.935 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7481.993 E(kin)=5044.088 temperature=293.887 | | Etotal =-12526.082 grad(E)=28.259 E(BOND)=1872.904 E(ANGL)=1360.527 | | E(DIHE)=822.937 E(IMPR)=120.948 E(VDW )=932.198 E(ELEC)=-18977.494 | | E(HARM)=1268.652 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=63.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=648.788 E(kin)=251.585 temperature=14.658 | | Etotal =472.722 grad(E)=1.169 E(BOND)=114.277 E(ANGL)=87.079 | | E(DIHE)=8.903 E(IMPR)=5.577 E(VDW )=57.901 E(ELEC)=132.098 | | E(HARM)=258.805 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=7.381 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15944 -2.97230 16.46084 velocity [A/ps] : -0.00957 0.01392 -0.04130 ang. mom. [amu A/ps] : -23071.65864 -98013.65534 67597.32931 kin. ener. [Kcal/mol] : 0.68501 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15944 -2.97230 16.46084 velocity [A/ps] : 0.04077 -0.01164 -0.01399 ang. mom. [amu A/ps] :-458470.60879 245857.44859 436010.48573 kin. ener. [Kcal/mol] : 0.68590 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15944 -2.97230 16.46084 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7044.709 E(kin)=6802.687 temperature=396.349 | | Etotal =-13847.395 grad(E)=27.591 E(BOND)=1862.213 E(ANGL)=1317.732 | | E(DIHE)=827.436 E(IMPR)=115.536 E(VDW )=929.319 E(ELEC)=-18977.185 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=70.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3581.724 E(kin)=6656.941 temperature=387.857 | | Etotal =-10238.665 grad(E)=35.002 E(BOND)=2671.860 E(ANGL)=1862.494 | | E(DIHE)=821.755 E(IMPR)=139.744 E(VDW )=768.885 E(ELEC)=-18438.532 | | E(HARM)=1844.316 E(CDIH)=18.921 E(NCS )=0.000 E(NOE )=71.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5046.659 E(kin)=6297.646 temperature=366.924 | | Etotal =-11344.305 grad(E)=32.552 E(BOND)=2355.480 E(ANGL)=1684.566 | | E(DIHE)=826.706 E(IMPR)=129.071 E(VDW )=887.209 E(ELEC)=-18735.980 | | E(HARM)=1426.574 E(CDIH)=12.145 E(NCS )=0.000 E(NOE )=69.925 | | 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)=1140.797 E(kin)=269.254 temperature=15.688 | | Etotal =1001.822 grad(E)=1.665 E(BOND)=188.378 E(ANGL)=149.045 | | E(DIHE)=3.510 E(IMPR)=6.406 E(VDW )=101.038 E(ELEC)=210.990 | | E(HARM)=622.590 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=5.801 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3681.570 E(kin)=6783.076 temperature=395.207 | | Etotal =-10464.646 grad(E)=35.025 E(BOND)=2610.101 E(ANGL)=1892.637 | | E(DIHE)=814.261 E(IMPR)=136.223 E(VDW )=1002.285 E(ELEC)=-18664.639 | | E(HARM)=1653.796 E(CDIH)=10.888 E(NCS )=0.000 E(NOE )=79.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3616.444 E(kin)=6886.363 temperature=401.224 | | Etotal =-10502.807 grad(E)=34.385 E(BOND)=2572.203 E(ANGL)=1840.866 | | E(DIHE)=822.187 E(IMPR)=141.673 E(VDW )=878.776 E(ELEC)=-18510.333 | | E(HARM)=1662.392 E(CDIH)=13.282 E(NCS )=0.000 E(NOE )=76.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.482 E(kin)=102.866 temperature=5.993 | | Etotal =110.463 grad(E)=0.632 E(BOND)=96.867 E(ANGL)=58.185 | | E(DIHE)=5.648 E(IMPR)=4.912 E(VDW )=63.116 E(ELEC)=92.889 | | E(HARM)=53.409 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=6.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4331.552 E(kin)=6592.005 temperature=384.074 | | Etotal =-10923.556 grad(E)=33.469 E(BOND)=2463.841 E(ANGL)=1762.716 | | E(DIHE)=824.447 E(IMPR)=135.372 E(VDW )=882.993 E(ELEC)=-18623.157 | | E(HARM)=1544.483 E(CDIH)=12.713 E(NCS )=0.000 E(NOE )=73.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1078.593 E(kin)=358.032 temperature=20.860 | | Etotal =827.619 grad(E)=1.557 E(BOND)=184.870 E(ANGL)=137.504 | | E(DIHE)=5.217 E(IMPR)=8.502 E(VDW )=84.344 E(ELEC)=198.247 | | E(HARM)=457.316 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=6.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3794.856 E(kin)=6911.087 temperature=402.665 | | Etotal =-10705.943 grad(E)=33.616 E(BOND)=2421.352 E(ANGL)=1774.957 | | E(DIHE)=827.120 E(IMPR)=138.815 E(VDW )=796.375 E(ELEC)=-18346.865 | | E(HARM)=1606.190 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=68.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3750.083 E(kin)=6884.943 temperature=401.142 | | Etotal =-10635.025 grad(E)=34.135 E(BOND)=2532.608 E(ANGL)=1811.093 | | E(DIHE)=814.795 E(IMPR)=126.778 E(VDW )=906.909 E(ELEC)=-18550.830 | | E(HARM)=1639.197 E(CDIH)=12.101 E(NCS )=0.000 E(NOE )=72.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.071 E(kin)=71.889 temperature=4.189 | | Etotal =75.943 grad(E)=0.518 E(BOND)=73.674 E(ANGL)=46.325 | | E(DIHE)=5.683 E(IMPR)=4.510 E(VDW )=79.432 E(ELEC)=89.457 | | E(HARM)=22.962 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=8.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4137.729 E(kin)=6689.651 temperature=389.763 | | Etotal =-10827.379 grad(E)=33.691 E(BOND)=2486.763 E(ANGL)=1778.841 | | E(DIHE)=821.230 E(IMPR)=132.507 E(VDW )=890.965 E(ELEC)=-18599.048 | | E(HARM)=1576.054 E(CDIH)=12.509 E(NCS )=0.000 E(NOE )=72.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=922.601 E(kin)=325.960 temperature=18.992 | | Etotal =690.694 grad(E)=1.343 E(BOND)=160.140 E(ANGL)=117.645 | | E(DIHE)=7.043 E(IMPR)=8.449 E(VDW )=83.504 E(ELEC)=173.295 | | E(HARM)=376.291 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3763.216 E(kin)=7001.882 temperature=407.955 | | Etotal =-10765.098 grad(E)=33.255 E(BOND)=2443.764 E(ANGL)=1726.457 | | E(DIHE)=826.236 E(IMPR)=132.269 E(VDW )=967.230 E(ELEC)=-18529.220 | | E(HARM)=1571.433 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=85.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3782.153 E(kin)=6862.227 temperature=399.818 | | Etotal =-10644.380 grad(E)=34.005 E(BOND)=2521.537 E(ANGL)=1805.554 | | E(DIHE)=820.535 E(IMPR)=137.981 E(VDW )=876.382 E(ELEC)=-18504.962 | | E(HARM)=1613.416 E(CDIH)=12.016 E(NCS )=0.000 E(NOE )=73.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.437 E(kin)=72.369 temperature=4.216 | | Etotal =72.485 grad(E)=0.448 E(BOND)=84.855 E(ANGL)=53.241 | | E(DIHE)=7.875 E(IMPR)=6.195 E(VDW )=64.374 E(ELEC)=105.426 | | E(HARM)=22.599 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=7.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4048.835 E(kin)=6732.795 temperature=392.277 | | Etotal =-10781.629 grad(E)=33.769 E(BOND)=2495.457 E(ANGL)=1785.520 | | E(DIHE)=821.056 E(IMPR)=133.876 E(VDW )=887.319 E(ELEC)=-18575.526 | | E(HARM)=1585.395 E(CDIH)=12.386 E(NCS )=0.000 E(NOE )=72.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=813.766 E(kin)=294.247 temperature=17.144 | | Etotal =604.472 grad(E)=1.193 E(BOND)=145.810 E(ANGL)=105.937 | | E(DIHE)=7.266 E(IMPR)=8.291 E(VDW )=79.408 E(ELEC)=164.201 | | E(HARM)=326.474 E(CDIH)=2.981 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.15861 -2.96935 16.46014 velocity [A/ps] : 0.01006 0.02867 0.01451 ang. mom. [amu A/ps] :-158075.21687 109381.47450 -96614.58651 kin. ener. [Kcal/mol] : 0.39001 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.15861 -2.96935 16.46014 velocity [A/ps] : -0.05555 0.01910 -0.01076 ang. mom. [amu A/ps] : -67480.22318-112752.67330-103138.01795 kin. ener. [Kcal/mol] : 1.22707 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.15861 -2.96935 16.46014 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3799.432 E(kin)=8537.100 temperature=497.402 | | Etotal =-12336.532 grad(E)=32.747 E(BOND)=2443.764 E(ANGL)=1726.457 | | E(DIHE)=826.236 E(IMPR)=132.269 E(VDW )=967.230 E(ELEC)=-18529.220 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=85.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4.994 E(kin)=8366.827 temperature=487.482 | | Etotal =-8371.820 grad(E)=38.574 E(BOND)=3077.835 E(ANGL)=2351.545 | | E(DIHE)=830.099 E(IMPR)=155.579 E(VDW )=652.988 E(ELEC)=-17853.318 | | E(HARM)=2331.195 E(CDIH)=9.290 E(NCS )=0.000 E(NOE )=72.967 | | 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)=-1657.561 E(kin)=7956.515 temperature=463.575 | | Etotal =-9614.077 grad(E)=36.739 E(BOND)=2892.273 E(ANGL)=2132.694 | | E(DIHE)=823.226 E(IMPR)=135.343 E(VDW )=863.644 E(ELEC)=-18257.426 | | E(HARM)=1696.400 E(CDIH)=14.701 E(NCS )=0.000 E(NOE )=85.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1284.293 E(kin)=296.503 temperature=17.275 | | Etotal =1160.194 grad(E)=1.561 E(BOND)=192.619 E(ANGL)=150.244 | | E(DIHE)=5.889 E(IMPR)=7.128 E(VDW )=151.502 E(ELEC)=232.991 | | E(HARM)=773.402 E(CDIH)=5.586 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 558323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-152.016 E(kin)=8555.345 temperature=498.465 | | Etotal =-8707.361 grad(E)=38.925 E(BOND)=3200.382 E(ANGL)=2274.728 | | E(DIHE)=827.031 E(IMPR)=137.994 E(VDW )=1070.525 E(ELEC)=-18324.834 | | E(HARM)=1997.620 E(CDIH)=20.480 E(NCS )=0.000 E(NOE )=88.712 | | 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)=-18.618 E(kin)=8612.203 temperature=501.778 | | Etotal =-8630.821 grad(E)=38.634 E(BOND)=3154.683 E(ANGL)=2303.072 | | E(DIHE)=821.534 E(IMPR)=147.067 E(VDW )=836.692 E(ELEC)=-18055.796 | | E(HARM)=2076.114 E(CDIH)=14.087 E(NCS )=0.000 E(NOE )=71.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.622 E(kin)=115.106 temperature=6.707 | | Etotal =153.360 grad(E)=0.657 E(BOND)=83.042 E(ANGL)=70.389 | | E(DIHE)=6.651 E(IMPR)=5.055 E(VDW )=155.210 E(ELEC)=139.294 | | E(HARM)=94.071 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=8.972 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-838.090 E(kin)=8284.359 temperature=482.677 | | Etotal =-9122.449 grad(E)=37.686 E(BOND)=3023.478 E(ANGL)=2217.883 | | E(DIHE)=822.380 E(IMPR)=141.205 E(VDW )=850.168 E(ELEC)=-18156.611 | | E(HARM)=1886.257 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=78.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1225.076 E(kin)=397.572 temperature=23.164 | | Etotal =962.540 grad(E)=1.527 E(BOND)=198.025 E(ANGL)=144.986 | | E(DIHE)=6.338 E(IMPR)=8.517 E(VDW )=153.958 E(ELEC)=216.812 | | E(HARM)=582.705 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=11.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-243.383 E(kin)=8564.985 temperature=499.027 | | Etotal =-8808.368 grad(E)=38.569 E(BOND)=3096.941 E(ANGL)=2280.702 | | E(DIHE)=816.309 E(IMPR)=151.505 E(VDW )=860.864 E(ELEC)=-18093.049 | | E(HARM)=1985.849 E(CDIH)=15.202 E(NCS )=0.000 E(NOE )=77.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-258.115 E(kin)=8596.640 temperature=500.871 | | Etotal =-8854.754 grad(E)=38.312 E(BOND)=3110.928 E(ANGL)=2282.210 | | E(DIHE)=820.635 E(IMPR)=140.141 E(VDW )=940.693 E(ELEC)=-18229.230 | | E(HARM)=1982.711 E(CDIH)=16.077 E(NCS )=0.000 E(NOE )=81.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.755 E(kin)=79.348 temperature=4.623 | | Etotal =74.747 grad(E)=0.382 E(BOND)=70.322 E(ANGL)=44.369 | | E(DIHE)=5.543 E(IMPR)=5.676 E(VDW )=78.089 E(ELEC)=79.682 | | E(HARM)=12.210 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=7.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-644.765 E(kin)=8388.453 temperature=488.742 | | Etotal =-9033.217 grad(E)=37.895 E(BOND)=3052.628 E(ANGL)=2239.325 | | E(DIHE)=821.798 E(IMPR)=140.850 E(VDW )=880.343 E(ELEC)=-18180.817 | | E(HARM)=1918.408 E(CDIH)=14.955 E(NCS )=0.000 E(NOE )=79.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1037.255 E(kin)=359.368 temperature=20.938 | | Etotal =797.146 grad(E)=1.300 E(BOND)=171.728 E(ANGL)=124.859 | | E(DIHE)=6.140 E(IMPR)=7.704 E(VDW )=140.199 E(ELEC)=186.082 | | E(HARM)=477.997 E(CDIH)=4.856 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 | ------------------------------------------------------------------------------- NBONDS: found 556483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-205.362 E(kin)=8752.474 temperature=509.951 | | Etotal =-8957.836 grad(E)=37.707 E(BOND)=3050.274 E(ANGL)=2221.713 | | E(DIHE)=832.076 E(IMPR)=151.133 E(VDW )=847.446 E(ELEC)=-18101.028 | | E(HARM)=1943.587 E(CDIH)=13.952 E(NCS )=0.000 E(NOE )=83.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-219.897 E(kin)=8578.675 temperature=499.825 | | Etotal =-8798.572 grad(E)=38.318 E(BOND)=3107.073 E(ANGL)=2273.526 | | E(DIHE)=822.246 E(IMPR)=154.046 E(VDW )=841.042 E(ELEC)=-18123.503 | | E(HARM)=2030.840 E(CDIH)=14.532 E(NCS )=0.000 E(NOE )=81.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.361 E(kin)=73.079 temperature=4.258 | | Etotal =76.878 grad(E)=0.448 E(BOND)=71.393 E(ANGL)=51.370 | | E(DIHE)=4.904 E(IMPR)=4.044 E(VDW )=14.060 E(ELEC)=44.093 | | E(HARM)=45.293 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=8.350 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-538.548 E(kin)=8436.008 temperature=491.512 | | Etotal =-8974.556 grad(E)=38.001 E(BOND)=3066.239 E(ANGL)=2247.875 | | E(DIHE)=821.910 E(IMPR)=144.149 E(VDW )=870.518 E(ELEC)=-18166.489 | | E(HARM)=1946.516 E(CDIH)=14.849 E(NCS )=0.000 E(NOE )=79.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=917.061 E(kin)=324.004 temperature=18.878 | | Etotal =698.844 grad(E)=1.162 E(BOND)=154.751 E(ANGL)=112.122 | | E(DIHE)=5.859 E(IMPR)=9.014 E(VDW )=122.804 E(ELEC)=164.535 | | E(HARM)=417.425 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=9.826 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.03539 0.01136 0.06722 ang. mom. [amu A/ps] : 66521.24756 491331.18705-253696.08594 kin. ener. [Kcal/mol] : 2.02974 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.00153 -0.01621 0.00997 ang. mom. [amu A/ps] :-227081.86002-671935.80580 -91440.16791 kin. ener. [Kcal/mol] : 0.12534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/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 14836 exclusions, 5043 interactions(1-4) and 9793 GB exclusions NBONDS: found 557458 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)=-556.334 E(kin)=8680.938 temperature=505.783 | | Etotal =-9237.272 grad(E)=37.254 E(BOND)=3050.274 E(ANGL)=2221.713 | | E(DIHE)=2496.227 E(IMPR)=151.133 E(VDW )=847.446 E(ELEC)=-18101.028 | | E(HARM)=0.000 E(CDIH)=13.952 E(NCS )=0.000 E(NOE )=83.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-494.683 E(kin)=8688.709 temperature=506.236 | | Etotal =-9183.392 grad(E)=37.303 E(BOND)=2922.428 E(ANGL)=2429.481 | | E(DIHE)=2130.829 E(IMPR)=193.012 E(VDW )=690.446 E(ELEC)=-17658.580 | | E(HARM)=0.000 E(CDIH)=25.496 E(NCS )=0.000 E(NOE )=83.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-532.149 E(kin)=8575.834 temperature=499.659 | | Etotal =-9107.983 grad(E)=36.925 E(BOND)=2948.241 E(ANGL)=2383.079 | | E(DIHE)=2251.043 E(IMPR)=170.550 E(VDW )=833.754 E(ELEC)=-17804.165 | | E(HARM)=0.000 E(CDIH)=17.665 E(NCS )=0.000 E(NOE )=91.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.074 E(kin)=113.861 temperature=6.634 | | Etotal =144.886 grad(E)=0.232 E(BOND)=80.504 E(ANGL)=60.303 | | E(DIHE)=90.369 E(IMPR)=9.611 E(VDW )=73.248 E(ELEC)=179.404 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=11.726 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-969.326 E(kin)=8590.073 temperature=500.489 | | Etotal =-9559.399 grad(E)=36.933 E(BOND)=2868.169 E(ANGL)=2514.991 | | E(DIHE)=2011.860 E(IMPR)=193.123 E(VDW )=567.716 E(ELEC)=-17828.365 | | E(HARM)=0.000 E(CDIH)=23.275 E(NCS )=0.000 E(NOE )=89.832 | | 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)=-808.110 E(kin)=8639.485 temperature=503.368 | | Etotal =-9447.595 grad(E)=36.522 E(BOND)=2886.388 E(ANGL)=2432.729 | | E(DIHE)=2045.668 E(IMPR)=189.216 E(VDW )=580.819 E(ELEC)=-17700.885 | | E(HARM)=0.000 E(CDIH)=18.396 E(NCS )=0.000 E(NOE )=100.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.124 E(kin)=110.494 temperature=6.438 | | Etotal =162.552 grad(E)=0.673 E(BOND)=73.521 E(ANGL)=65.084 | | E(DIHE)=32.116 E(IMPR)=4.256 E(VDW )=53.440 E(ELEC)=50.541 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=12.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-670.129 E(kin)=8607.660 temperature=501.513 | | Etotal =-9277.789 grad(E)=36.723 E(BOND)=2917.315 E(ANGL)=2407.904 | | E(DIHE)=2148.356 E(IMPR)=179.883 E(VDW )=707.287 E(ELEC)=-17752.525 | | E(HARM)=0.000 E(CDIH)=18.030 E(NCS )=0.000 E(NOE )=95.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.173 E(kin)=116.617 temperature=6.795 | | Etotal =229.219 grad(E)=0.542 E(BOND)=83.063 E(ANGL)=67.471 | | E(DIHE)=123.060 E(IMPR)=11.931 E(VDW )=141.791 E(ELEC)=141.551 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=12.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1208.616 E(kin)=8661.272 temperature=504.637 | | Etotal =-9869.888 grad(E)=36.276 E(BOND)=2762.363 E(ANGL)=2405.684 | | E(DIHE)=1967.526 E(IMPR)=180.249 E(VDW )=699.664 E(ELEC)=-18002.274 | | E(HARM)=0.000 E(CDIH)=18.038 E(NCS )=0.000 E(NOE )=98.861 | | 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)=-1103.178 E(kin)=8612.524 temperature=501.797 | | Etotal =-9715.702 grad(E)=36.165 E(BOND)=2828.107 E(ANGL)=2445.030 | | E(DIHE)=2001.795 E(IMPR)=193.250 E(VDW )=630.427 E(ELEC)=-17930.082 | | E(HARM)=0.000 E(CDIH)=18.916 E(NCS )=0.000 E(NOE )=96.855 | | 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)=60.653 E(kin)=81.332 temperature=4.739 | | Etotal =104.380 grad(E)=0.523 E(BOND)=70.445 E(ANGL)=58.208 | | E(DIHE)=17.524 E(IMPR)=8.500 E(VDW )=41.757 E(ELEC)=65.271 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=9.350 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-814.479 E(kin)=8609.281 temperature=501.608 | | Etotal =-9423.760 grad(E)=36.537 E(BOND)=2887.579 E(ANGL)=2420.279 | | E(DIHE)=2099.502 E(IMPR)=184.339 E(VDW )=681.667 E(ELEC)=-17811.711 | | E(HARM)=0.000 E(CDIH)=18.325 E(NCS )=0.000 E(NOE )=96.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=257.887 E(kin)=106.191 temperature=6.187 | | Etotal =285.087 grad(E)=0.597 E(BOND)=89.567 E(ANGL)=66.863 | | E(DIHE)=122.358 E(IMPR)=12.597 E(VDW )=123.681 E(ELEC)=147.593 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=11.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1425.403 E(kin)=8724.655 temperature=508.330 | | Etotal =-10150.058 grad(E)=35.261 E(BOND)=2708.391 E(ANGL)=2373.369 | | E(DIHE)=1968.125 E(IMPR)=194.512 E(VDW )=623.191 E(ELEC)=-18131.332 | | E(HARM)=0.000 E(CDIH)=25.519 E(NCS )=0.000 E(NOE )=88.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1296.887 E(kin)=8608.197 temperature=501.545 | | Etotal =-9905.084 grad(E)=36.010 E(BOND)=2809.831 E(ANGL)=2442.036 | | E(DIHE)=1976.865 E(IMPR)=189.709 E(VDW )=695.378 E(ELEC)=-18143.038 | | E(HARM)=0.000 E(CDIH)=18.505 E(NCS )=0.000 E(NOE )=105.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.356 E(kin)=87.303 temperature=5.087 | | Etotal =109.296 grad(E)=0.548 E(BOND)=63.187 E(ANGL)=51.587 | | E(DIHE)=6.567 E(IMPR)=3.522 E(VDW )=31.661 E(ELEC)=62.141 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=13.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-935.081 E(kin)=8609.010 temperature=501.592 | | Etotal =-9544.091 grad(E)=36.405 E(BOND)=2868.142 E(ANGL)=2425.719 | | E(DIHE)=2068.843 E(IMPR)=185.681 E(VDW )=685.095 E(ELEC)=-17894.542 | | E(HARM)=0.000 E(CDIH)=18.370 E(NCS )=0.000 E(NOE )=98.602 | | 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)=306.716 E(kin)=101.799 temperature=5.931 | | Etotal =327.690 grad(E)=0.628 E(BOND)=90.268 E(ANGL)=64.086 | | E(DIHE)=118.572 E(IMPR)=11.293 E(VDW )=108.437 E(ELEC)=194.645 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=12.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1606.059 E(kin)=8636.842 temperature=503.214 | | Etotal =-10242.902 grad(E)=34.942 E(BOND)=2665.466 E(ANGL)=2466.628 | | E(DIHE)=1954.572 E(IMPR)=191.185 E(VDW )=672.476 E(ELEC)=-18300.715 | | E(HARM)=0.000 E(CDIH)=19.586 E(NCS )=0.000 E(NOE )=87.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1495.487 E(kin)=8600.821 temperature=501.115 | | Etotal =-10096.309 grad(E)=35.779 E(BOND)=2783.816 E(ANGL)=2456.975 | | E(DIHE)=1968.592 E(IMPR)=193.619 E(VDW )=660.589 E(ELEC)=-18274.846 | | E(HARM)=0.000 E(CDIH)=18.160 E(NCS )=0.000 E(NOE )=96.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.883 E(kin)=61.573 temperature=3.587 | | Etotal =89.243 grad(E)=0.454 E(BOND)=62.964 E(ANGL)=54.180 | | E(DIHE)=8.882 E(IMPR)=4.479 E(VDW )=30.745 E(ELEC)=64.628 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=7.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1047.162 E(kin)=8607.372 temperature=501.497 | | Etotal =-9654.535 grad(E)=36.280 E(BOND)=2851.277 E(ANGL)=2431.970 | | E(DIHE)=2048.793 E(IMPR)=187.269 E(VDW )=680.193 E(ELEC)=-17970.603 | | E(HARM)=0.000 E(CDIH)=18.328 E(NCS )=0.000 E(NOE )=98.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=355.121 E(kin)=95.181 temperature=5.546 | | Etotal =369.173 grad(E)=0.648 E(BOND)=91.920 E(ANGL)=63.474 | | E(DIHE)=113.452 E(IMPR)=10.776 E(VDW )=98.448 E(ELEC)=232.993 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=11.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1766.404 E(kin)=8618.742 temperature=502.159 | | Etotal =-10385.146 grad(E)=35.029 E(BOND)=2773.987 E(ANGL)=2374.051 | | E(DIHE)=1917.004 E(IMPR)=223.500 E(VDW )=569.049 E(ELEC)=-18376.146 | | E(HARM)=0.000 E(CDIH)=20.503 E(NCS )=0.000 E(NOE )=112.907 | | 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)=-1692.710 E(kin)=8601.076 temperature=501.130 | | Etotal =-10293.786 grad(E)=35.582 E(BOND)=2759.482 E(ANGL)=2460.777 | | E(DIHE)=1923.328 E(IMPR)=199.981 E(VDW )=618.629 E(ELEC)=-18382.614 | | E(HARM)=0.000 E(CDIH)=24.398 E(NCS )=0.000 E(NOE )=102.232 | | 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)=58.774 E(kin)=60.628 temperature=3.532 | | Etotal =82.727 grad(E)=0.459 E(BOND)=47.411 E(ANGL)=50.212 | | E(DIHE)=9.360 E(IMPR)=11.367 E(VDW )=32.064 E(ELEC)=36.022 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=9.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1154.754 E(kin)=8606.323 temperature=501.436 | | Etotal =-9761.077 grad(E)=36.164 E(BOND)=2835.978 E(ANGL)=2436.771 | | E(DIHE)=2027.882 E(IMPR)=189.387 E(VDW )=669.933 E(ELEC)=-18039.272 | | E(HARM)=0.000 E(CDIH)=19.340 E(NCS )=0.000 E(NOE )=98.905 | | 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 300 steps ----------------------- | E(kin)+E(total)=404.410 E(kin)=90.375 temperature=5.266 | | Etotal =414.090 grad(E)=0.673 E(BOND)=92.661 E(ANGL)=62.394 | | E(DIHE)=113.697 E(IMPR)=11.863 E(VDW )=93.672 E(ELEC)=262.738 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=11.561 | | 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 587810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1852.744 E(kin)=8652.479 temperature=504.125 | | Etotal =-10505.224 grad(E)=35.112 E(BOND)=2756.678 E(ANGL)=2393.077 | | E(DIHE)=1917.584 E(IMPR)=207.299 E(VDW )=624.412 E(ELEC)=-18541.238 | | E(HARM)=0.000 E(CDIH)=29.323 E(NCS )=0.000 E(NOE )=107.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.436 E(kin)=8593.512 temperature=500.689 | | Etotal =-10358.948 grad(E)=35.517 E(BOND)=2749.667 E(ANGL)=2447.480 | | E(DIHE)=1927.415 E(IMPR)=210.121 E(VDW )=595.332 E(ELEC)=-18413.000 | | E(HARM)=0.000 E(CDIH)=20.974 E(NCS )=0.000 E(NOE )=103.063 | | 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)=32.552 E(kin)=60.843 temperature=3.545 | | Etotal =76.999 grad(E)=0.472 E(BOND)=43.710 E(ANGL)=50.023 | | E(DIHE)=11.477 E(IMPR)=4.392 E(VDW )=33.571 E(ELEC)=44.233 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=9.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1241.994 E(kin)=8604.493 temperature=501.329 | | Etotal =-9846.487 grad(E)=36.071 E(BOND)=2823.647 E(ANGL)=2438.301 | | E(DIHE)=2013.530 E(IMPR)=192.349 E(VDW )=659.275 E(ELEC)=-18092.661 | | E(HARM)=0.000 E(CDIH)=19.573 E(NCS )=0.000 E(NOE )=99.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=431.278 E(kin)=86.889 temperature=5.062 | | Etotal =437.711 grad(E)=0.686 E(BOND)=92.437 E(ANGL)=60.896 | | E(DIHE)=111.063 E(IMPR)=13.268 E(VDW )=91.452 E(ELEC)=276.680 | | E(HARM)=0.000 E(CDIH)=5.280 E(NCS )=0.000 E(NOE )=11.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1959.793 E(kin)=8614.668 temperature=501.922 | | Etotal =-10574.461 grad(E)=35.304 E(BOND)=2765.981 E(ANGL)=2463.294 | | E(DIHE)=1920.632 E(IMPR)=209.916 E(VDW )=586.106 E(ELEC)=-18641.825 | | E(HARM)=0.000 E(CDIH)=13.769 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1934.103 E(kin)=8595.019 temperature=500.777 | | Etotal =-10529.123 grad(E)=35.314 E(BOND)=2721.472 E(ANGL)=2443.821 | | E(DIHE)=1923.105 E(IMPR)=208.667 E(VDW )=664.338 E(ELEC)=-18614.619 | | E(HARM)=0.000 E(CDIH)=20.830 E(NCS )=0.000 E(NOE )=103.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.396 E(kin)=50.795 temperature=2.960 | | Etotal =56.509 grad(E)=0.392 E(BOND)=50.423 E(ANGL)=56.669 | | E(DIHE)=7.462 E(IMPR)=3.993 E(VDW )=43.274 E(ELEC)=43.999 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=9.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1328.508 E(kin)=8603.309 temperature=501.260 | | Etotal =-9931.816 grad(E)=35.977 E(BOND)=2810.875 E(ANGL)=2438.991 | | E(DIHE)=2002.226 E(IMPR)=194.389 E(VDW )=659.908 E(ELEC)=-18157.906 | | E(HARM)=0.000 E(CDIH)=19.730 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 400 steps ----------------------- | E(kin)+E(total)=464.003 E(kin)=83.297 temperature=4.853 | | Etotal =467.984 grad(E)=0.703 E(BOND)=94.531 E(ANGL)=60.412 | | E(DIHE)=108.141 E(IMPR)=13.607 E(VDW )=86.919 E(ELEC)=311.485 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=11.183 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2080.584 E(kin)=8576.460 temperature=499.696 | | Etotal =-10657.043 grad(E)=35.725 E(BOND)=2746.636 E(ANGL)=2435.583 | | E(DIHE)=1905.738 E(IMPR)=222.228 E(VDW )=634.539 E(ELEC)=-18726.219 | | E(HARM)=0.000 E(CDIH)=22.206 E(NCS )=0.000 E(NOE )=102.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2076.445 E(kin)=8598.038 temperature=500.953 | | Etotal =-10674.483 grad(E)=35.218 E(BOND)=2714.433 E(ANGL)=2427.208 | | E(DIHE)=1931.391 E(IMPR)=211.450 E(VDW )=634.331 E(ELEC)=-18712.056 | | E(HARM)=0.000 E(CDIH)=21.654 E(NCS )=0.000 E(NOE )=97.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.327 E(kin)=49.430 temperature=2.880 | | Etotal =58.224 grad(E)=0.323 E(BOND)=44.475 E(ANGL)=47.260 | | E(DIHE)=10.614 E(IMPR)=8.837 E(VDW )=22.666 E(ELEC)=55.252 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=8.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1411.612 E(kin)=8602.723 temperature=501.226 | | Etotal =-10014.335 grad(E)=35.892 E(BOND)=2800.160 E(ANGL)=2437.682 | | E(DIHE)=1994.356 E(IMPR)=196.285 E(VDW )=657.066 E(ELEC)=-18219.478 | | E(HARM)=0.000 E(CDIH)=19.944 E(NCS )=0.000 E(NOE )=99.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=496.934 E(kin)=80.260 temperature=4.676 | | Etotal =499.526 grad(E)=0.712 E(BOND)=95.298 E(ANGL)=59.211 | | E(DIHE)=104.418 E(IMPR)=14.213 E(VDW )=82.687 E(ELEC)=341.922 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=10.951 | | 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 616050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2139.646 E(kin)=8514.840 temperature=496.105 | | Etotal =-10654.486 grad(E)=35.712 E(BOND)=2775.580 E(ANGL)=2450.709 | | E(DIHE)=1925.990 E(IMPR)=207.069 E(VDW )=631.933 E(ELEC)=-18768.693 | | E(HARM)=0.000 E(CDIH)=25.157 E(NCS )=0.000 E(NOE )=97.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.775 E(kin)=8587.905 temperature=500.362 | | Etotal =-10726.681 grad(E)=35.120 E(BOND)=2704.943 E(ANGL)=2406.393 | | E(DIHE)=1920.046 E(IMPR)=205.674 E(VDW )=619.940 E(ELEC)=-18703.560 | | E(HARM)=0.000 E(CDIH)=21.782 E(NCS )=0.000 E(NOE )=98.101 | | 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)=22.111 E(kin)=62.165 temperature=3.622 | | Etotal =67.187 grad(E)=0.512 E(BOND)=48.872 E(ANGL)=40.998 | | E(DIHE)=11.160 E(IMPR)=5.270 E(VDW )=31.428 E(ELEC)=40.398 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=8.554 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1484.328 E(kin)=8601.241 temperature=501.139 | | Etotal =-10085.569 grad(E)=35.815 E(BOND)=2790.638 E(ANGL)=2434.553 | | E(DIHE)=1986.925 E(IMPR)=197.224 E(VDW )=653.354 E(ELEC)=-18267.887 | | E(HARM)=0.000 E(CDIH)=20.128 E(NCS )=0.000 E(NOE )=99.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=519.506 E(kin)=78.764 temperature=4.589 | | Etotal =520.283 grad(E)=0.732 E(BOND)=96.064 E(ANGL)=58.408 | | E(DIHE)=101.599 E(IMPR)=13.875 E(VDW )=79.851 E(ELEC)=355.631 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=10.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2193.374 E(kin)=8428.441 temperature=491.071 | | Etotal =-10621.815 grad(E)=35.940 E(BOND)=2858.499 E(ANGL)=2583.037 | | E(DIHE)=1899.161 E(IMPR)=206.081 E(VDW )=604.214 E(ELEC)=-18891.360 | | E(HARM)=0.000 E(CDIH)=26.158 E(NCS )=0.000 E(NOE )=92.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2170.376 E(kin)=8586.987 temperature=500.309 | | Etotal =-10757.362 grad(E)=35.121 E(BOND)=2703.650 E(ANGL)=2458.350 | | E(DIHE)=1915.116 E(IMPR)=206.081 E(VDW )=558.221 E(ELEC)=-18727.269 | | E(HARM)=0.000 E(CDIH)=23.918 E(NCS )=0.000 E(NOE )=104.571 | | 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)=40.042 E(kin)=49.837 temperature=2.904 | | Etotal =63.466 grad(E)=0.360 E(BOND)=52.437 E(ANGL)=52.799 | | E(DIHE)=5.852 E(IMPR)=4.833 E(VDW )=39.497 E(ELEC)=53.057 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=8.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1546.696 E(kin)=8599.945 temperature=501.064 | | Etotal =-10146.641 grad(E)=35.752 E(BOND)=2782.730 E(ANGL)=2436.716 | | E(DIHE)=1980.397 E(IMPR)=198.029 E(VDW )=644.705 E(ELEC)=-18309.649 | | E(HARM)=0.000 E(CDIH)=20.472 E(NCS )=0.000 E(NOE )=99.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=533.287 E(kin)=76.696 temperature=4.469 | | Etotal =532.682 grad(E)=0.734 E(BOND)=96.253 E(ANGL)=58.323 | | E(DIHE)=99.061 E(IMPR)=13.550 E(VDW )=81.770 E(ELEC)=364.242 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=10.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2336.399 E(kin)=8538.713 temperature=497.496 | | Etotal =-10875.112 grad(E)=35.059 E(BOND)=2680.178 E(ANGL)=2414.900 | | E(DIHE)=1890.863 E(IMPR)=190.269 E(VDW )=614.512 E(ELEC)=-18804.265 | | E(HARM)=0.000 E(CDIH)=21.645 E(NCS )=0.000 E(NOE )=116.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2289.415 E(kin)=8599.254 temperature=501.024 | | Etotal =-10888.668 grad(E)=35.084 E(BOND)=2705.043 E(ANGL)=2413.151 | | E(DIHE)=1905.791 E(IMPR)=193.851 E(VDW )=593.932 E(ELEC)=-18824.223 | | E(HARM)=0.000 E(CDIH)=24.142 E(NCS )=0.000 E(NOE )=99.643 | | 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)=68.921 E(kin)=43.872 temperature=2.556 | | Etotal =70.030 grad(E)=0.219 E(BOND)=51.073 E(ANGL)=51.266 | | E(DIHE)=10.549 E(IMPR)=7.700 E(VDW )=28.392 E(ELEC)=34.122 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=9.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1608.589 E(kin)=8599.888 temperature=501.061 | | Etotal =-10208.477 grad(E)=35.696 E(BOND)=2776.256 E(ANGL)=2434.752 | | E(DIHE)=1974.180 E(IMPR)=197.681 E(VDW )=640.474 E(ELEC)=-18352.530 | | E(HARM)=0.000 E(CDIH)=20.778 E(NCS )=0.000 E(NOE )=99.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=550.663 E(kin)=74.516 temperature=4.342 | | Etotal =550.066 grad(E)=0.730 E(BOND)=95.766 E(ANGL)=58.134 | | E(DIHE)=97.107 E(IMPR)=13.213 E(VDW )=79.958 E(ELEC)=376.749 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=10.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2249.121 E(kin)=8525.037 temperature=496.699 | | Etotal =-10774.158 grad(E)=35.164 E(BOND)=2705.095 E(ANGL)=2474.399 | | E(DIHE)=1931.274 E(IMPR)=199.735 E(VDW )=606.313 E(ELEC)=-18828.036 | | E(HARM)=0.000 E(CDIH)=17.572 E(NCS )=0.000 E(NOE )=119.489 | | 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)=-2280.803 E(kin)=8571.728 temperature=499.420 | | Etotal =-10852.531 grad(E)=35.049 E(BOND)=2685.079 E(ANGL)=2431.654 | | E(DIHE)=1915.896 E(IMPR)=202.066 E(VDW )=588.850 E(ELEC)=-18802.820 | | E(HARM)=0.000 E(CDIH)=19.375 E(NCS )=0.000 E(NOE )=107.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.523 E(kin)=49.896 temperature=2.907 | | Etotal =58.093 grad(E)=0.175 E(BOND)=50.863 E(ANGL)=46.044 | | E(DIHE)=10.142 E(IMPR)=5.125 E(VDW )=45.341 E(ELEC)=51.493 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=8.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1660.298 E(kin)=8597.722 temperature=500.934 | | Etotal =-10258.020 grad(E)=35.647 E(BOND)=2769.242 E(ANGL)=2434.514 | | E(DIHE)=1969.696 E(IMPR)=198.018 E(VDW )=636.503 E(ELEC)=-18387.167 | | E(HARM)=0.000 E(CDIH)=20.670 E(NCS )=0.000 E(NOE )=100.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=558.658 E(kin)=73.303 temperature=4.271 | | Etotal =555.888 grad(E)=0.724 E(BOND)=96.202 E(ANGL)=57.301 | | E(DIHE)=94.623 E(IMPR)=12.827 E(VDW )=79.050 E(ELEC)=381.605 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=10.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2308.256 E(kin)=8618.767 temperature=502.161 | | Etotal =-10927.022 grad(E)=35.271 E(BOND)=2673.483 E(ANGL)=2440.942 | | E(DIHE)=1920.541 E(IMPR)=179.187 E(VDW )=421.277 E(ELEC)=-18701.023 | | E(HARM)=0.000 E(CDIH)=25.637 E(NCS )=0.000 E(NOE )=112.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.104 E(kin)=8592.773 temperature=500.646 | | Etotal =-10888.876 grad(E)=35.038 E(BOND)=2684.288 E(ANGL)=2451.804 | | E(DIHE)=1920.506 E(IMPR)=187.324 E(VDW )=496.516 E(ELEC)=-18753.740 | | E(HARM)=0.000 E(CDIH)=20.093 E(NCS )=0.000 E(NOE )=104.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.188 E(kin)=44.126 temperature=2.571 | | Etotal =51.512 grad(E)=0.214 E(BOND)=49.465 E(ANGL)=35.185 | | E(DIHE)=7.151 E(IMPR)=8.377 E(VDW )=70.051 E(ELEC)=80.772 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=8.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1705.713 E(kin)=8597.368 temperature=500.914 | | Etotal =-10303.081 grad(E)=35.603 E(BOND)=2763.174 E(ANGL)=2435.749 | | E(DIHE)=1966.183 E(IMPR)=197.254 E(VDW )=626.504 E(ELEC)=-18413.351 | | E(HARM)=0.000 E(CDIH)=20.629 E(NCS )=0.000 E(NOE )=100.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=562.767 E(kin)=71.625 temperature=4.173 | | Etotal =559.933 grad(E)=0.717 E(BOND)=96.163 E(ANGL)=56.188 | | E(DIHE)=92.077 E(IMPR)=12.860 E(VDW )=86.329 E(ELEC)=380.263 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=10.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2312.045 E(kin)=8511.309 temperature=495.900 | | Etotal =-10823.354 grad(E)=35.466 E(BOND)=2756.653 E(ANGL)=2485.138 | | E(DIHE)=1877.366 E(IMPR)=210.574 E(VDW )=606.071 E(ELEC)=-18874.755 | | E(HARM)=0.000 E(CDIH)=23.766 E(NCS )=0.000 E(NOE )=91.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.534 E(kin)=8578.870 temperature=499.836 | | Etotal =-10903.404 grad(E)=35.057 E(BOND)=2688.421 E(ANGL)=2434.230 | | E(DIHE)=1898.091 E(IMPR)=200.966 E(VDW )=559.251 E(ELEC)=-18799.281 | | E(HARM)=0.000 E(CDIH)=23.834 E(NCS )=0.000 E(NOE )=91.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.524 E(kin)=39.033 temperature=2.274 | | Etotal =40.748 grad(E)=0.190 E(BOND)=48.325 E(ANGL)=31.984 | | E(DIHE)=18.672 E(IMPR)=10.140 E(VDW )=52.164 E(ELEC)=52.275 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=9.533 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1746.967 E(kin)=8596.135 temperature=500.842 | | Etotal =-10343.102 grad(E)=35.567 E(BOND)=2758.191 E(ANGL)=2435.648 | | E(DIHE)=1961.643 E(IMPR)=197.502 E(VDW )=622.021 E(ELEC)=-18439.080 | | E(HARM)=0.000 E(CDIH)=20.843 E(NCS )=0.000 E(NOE )=100.131 | | 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 750 steps ----------------------- | E(kin)+E(total)=565.187 E(kin)=70.079 temperature=4.083 | | Etotal =561.389 grad(E)=0.708 E(BOND)=95.573 E(ANGL)=54.909 | | E(DIHE)=90.690 E(IMPR)=12.731 E(VDW )=86.132 E(ELEC)=380.012 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=10.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2465.641 E(kin)=8686.283 temperature=506.094 | | Etotal =-11151.924 grad(E)=34.753 E(BOND)=2648.880 E(ANGL)=2370.853 | | E(DIHE)=1867.136 E(IMPR)=198.172 E(VDW )=421.907 E(ELEC)=-18783.141 | | E(HARM)=0.000 E(CDIH)=21.407 E(NCS )=0.000 E(NOE )=102.861 | | 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)=-2386.061 E(kin)=8604.003 temperature=501.300 | | Etotal =-10990.064 grad(E)=35.007 E(BOND)=2684.610 E(ANGL)=2403.002 | | E(DIHE)=1888.985 E(IMPR)=204.019 E(VDW )=540.170 E(ELEC)=-18836.587 | | E(HARM)=0.000 E(CDIH)=23.159 E(NCS )=0.000 E(NOE )=102.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.857 E(kin)=59.806 temperature=3.484 | | Etotal =86.709 grad(E)=0.300 E(BOND)=55.216 E(ANGL)=34.692 | | E(DIHE)=10.575 E(IMPR)=4.972 E(VDW )=64.914 E(ELEC)=45.303 | | E(HARM)=0.000 E(CDIH)=5.298 E(NCS )=0.000 E(NOE )=7.030 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1786.911 E(kin)=8596.627 temperature=500.871 | | Etotal =-10383.538 grad(E)=35.532 E(BOND)=2753.592 E(ANGL)=2433.607 | | E(DIHE)=1957.102 E(IMPR)=197.909 E(VDW )=616.905 E(ELEC)=-18463.924 | | E(HARM)=0.000 E(CDIH)=20.987 E(NCS )=0.000 E(NOE )=100.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=568.910 E(kin)=69.507 temperature=4.050 | | Etotal =566.088 grad(E)=0.702 E(BOND)=95.242 E(ANGL)=54.445 | | E(DIHE)=89.593 E(IMPR)=12.489 E(VDW )=87.241 E(ELEC)=380.487 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=10.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2355.553 E(kin)=8412.811 temperature=490.161 | | Etotal =-10768.364 grad(E)=35.666 E(BOND)=2746.930 E(ANGL)=2437.194 | | E(DIHE)=1886.435 E(IMPR)=202.727 E(VDW )=577.608 E(ELEC)=-18764.159 | | E(HARM)=0.000 E(CDIH)=29.741 E(NCS )=0.000 E(NOE )=115.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2460.443 E(kin)=8562.903 temperature=498.906 | | Etotal =-11023.345 grad(E)=34.933 E(BOND)=2679.061 E(ANGL)=2429.403 | | E(DIHE)=1866.377 E(IMPR)=200.383 E(VDW )=495.403 E(ELEC)=-18808.136 | | E(HARM)=0.000 E(CDIH)=19.270 E(NCS )=0.000 E(NOE )=94.895 | | 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)=37.039 E(kin)=67.485 temperature=3.932 | | Etotal =85.409 grad(E)=0.355 E(BOND)=56.580 E(ANGL)=49.856 | | E(DIHE)=9.022 E(IMPR)=6.719 E(VDW )=37.508 E(ELEC)=53.497 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=7.768 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1826.530 E(kin)=8594.643 temperature=500.755 | | Etotal =-10421.173 grad(E)=35.497 E(BOND)=2749.208 E(ANGL)=2433.360 | | E(DIHE)=1951.765 E(IMPR)=198.055 E(VDW )=609.758 E(ELEC)=-18484.172 | | E(HARM)=0.000 E(CDIH)=20.886 E(NCS )=0.000 E(NOE )=99.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=574.296 E(kin)=69.842 temperature=4.069 | | Etotal =569.822 grad(E)=0.701 E(BOND)=95.044 E(ANGL)=54.194 | | E(DIHE)=89.528 E(IMPR)=12.239 E(VDW )=89.796 E(ELEC)=378.130 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=10.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2177.408 E(kin)=8695.367 temperature=506.624 | | Etotal =-10872.775 grad(E)=35.259 E(BOND)=2671.939 E(ANGL)=2443.721 | | E(DIHE)=1880.269 E(IMPR)=190.899 E(VDW )=418.605 E(ELEC)=-18597.414 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=104.711 | | 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)=-2246.598 E(kin)=8565.791 temperature=499.074 | | Etotal =-10812.389 grad(E)=35.261 E(BOND)=2700.783 E(ANGL)=2456.012 | | E(DIHE)=1878.945 E(IMPR)=199.348 E(VDW )=484.689 E(ELEC)=-18655.645 | | E(HARM)=0.000 E(CDIH)=17.914 E(NCS )=0.000 E(NOE )=105.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.792 E(kin)=67.266 temperature=3.919 | | Etotal =77.567 grad(E)=0.334 E(BOND)=50.466 E(ANGL)=43.154 | | E(DIHE)=9.548 E(IMPR)=8.585 E(VDW )=55.996 E(ELEC)=79.602 | | E(HARM)=0.000 E(CDIH)=3.477 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 900 steps ----------------------------- | E(kin)+E(total)=-1849.867 E(kin)=8593.040 temperature=500.662 | | Etotal =-10442.907 grad(E)=35.483 E(BOND)=2746.517 E(ANGL)=2434.619 | | E(DIHE)=1947.720 E(IMPR)=198.126 E(VDW )=602.810 E(ELEC)=-18493.698 | | E(HARM)=0.000 E(CDIH)=20.721 E(NCS )=0.000 E(NOE )=100.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=566.486 E(kin)=70.014 temperature=4.079 | | Etotal =561.270 grad(E)=0.688 E(BOND)=93.787 E(ANGL)=53.891 | | E(DIHE)=88.619 E(IMPR)=12.069 E(VDW )=92.792 E(ELEC)=370.046 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=10.374 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2488.345 E(kin)=8574.839 temperature=499.601 | | Etotal =-11063.184 grad(E)=35.042 E(BOND)=2631.725 E(ANGL)=2374.666 | | E(DIHE)=1902.648 E(IMPR)=206.885 E(VDW )=376.886 E(ELEC)=-18687.801 | | E(HARM)=0.000 E(CDIH)=31.545 E(NCS )=0.000 E(NOE )=100.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2387.733 E(kin)=8618.258 temperature=502.131 | | Etotal =-11005.991 grad(E)=35.130 E(BOND)=2677.816 E(ANGL)=2435.164 | | E(DIHE)=1883.358 E(IMPR)=201.231 E(VDW )=383.769 E(ELEC)=-18711.131 | | E(HARM)=0.000 E(CDIH)=20.657 E(NCS )=0.000 E(NOE )=103.144 | | 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)=100.165 E(kin)=58.946 temperature=3.434 | | Etotal =97.684 grad(E)=0.282 E(BOND)=57.435 E(ANGL)=39.576 | | E(DIHE)=7.968 E(IMPR)=5.419 E(VDW )=15.115 E(ELEC)=68.513 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=7.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1878.176 E(kin)=8594.367 temperature=500.739 | | Etotal =-10472.543 grad(E)=35.465 E(BOND)=2742.902 E(ANGL)=2434.647 | | E(DIHE)=1944.332 E(IMPR)=198.290 E(VDW )=591.281 E(ELEC)=-18505.142 | | E(HARM)=0.000 E(CDIH)=20.718 E(NCS )=0.000 E(NOE )=100.428 | | 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 950 steps ----------------------- | E(kin)+E(total)=564.773 E(kin)=69.703 temperature=4.061 | | Etotal =561.030 grad(E)=0.677 E(BOND)=93.499 E(ANGL)=53.234 | | E(DIHE)=87.463 E(IMPR)=11.833 E(VDW )=102.769 E(ELEC)=363.774 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=10.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2379.486 E(kin)=8563.953 temperature=498.967 | | Etotal =-10943.439 grad(E)=35.501 E(BOND)=2663.090 E(ANGL)=2339.087 | | E(DIHE)=1907.139 E(IMPR)=205.644 E(VDW )=391.830 E(ELEC)=-18576.508 | | E(HARM)=0.000 E(CDIH)=22.553 E(NCS )=0.000 E(NOE )=103.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2390.235 E(kin)=8568.225 temperature=499.216 | | Etotal =-10958.459 grad(E)=35.154 E(BOND)=2685.938 E(ANGL)=2394.516 | | E(DIHE)=1900.453 E(IMPR)=200.656 E(VDW )=451.078 E(ELEC)=-18714.218 | | E(HARM)=0.000 E(CDIH)=19.695 E(NCS )=0.000 E(NOE )=103.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.764 E(kin)=43.559 temperature=2.538 | | Etotal =54.381 grad(E)=0.233 E(BOND)=40.056 E(ANGL)=42.377 | | E(DIHE)=7.978 E(IMPR)=4.596 E(VDW )=40.176 E(ELEC)=38.400 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=10.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1903.779 E(kin)=8593.060 temperature=500.663 | | Etotal =-10496.839 grad(E)=35.449 E(BOND)=2740.053 E(ANGL)=2432.641 | | E(DIHE)=1942.138 E(IMPR)=198.408 E(VDW )=584.271 E(ELEC)=-18515.596 | | E(HARM)=0.000 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=100.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=561.791 E(kin)=68.869 temperature=4.013 | | Etotal =557.118 grad(E)=0.666 E(BOND)=92.408 E(ANGL)=53.464 | | E(DIHE)=85.802 E(IMPR)=11.590 E(VDW )=105.109 E(ELEC)=357.582 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=10.268 | | 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 670020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2440.131 E(kin)=8486.768 temperature=494.470 | | Etotal =-10926.899 grad(E)=35.477 E(BOND)=2682.297 E(ANGL)=2434.140 | | E(DIHE)=1870.799 E(IMPR)=195.360 E(VDW )=515.932 E(ELEC)=-18754.866 | | E(HARM)=0.000 E(CDIH)=22.422 E(NCS )=0.000 E(NOE )=107.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2421.317 E(kin)=8587.465 temperature=500.337 | | Etotal =-11008.782 grad(E)=35.132 E(BOND)=2678.572 E(ANGL)=2372.067 | | E(DIHE)=1869.785 E(IMPR)=203.327 E(VDW )=466.157 E(ELEC)=-18719.595 | | E(HARM)=0.000 E(CDIH)=20.315 E(NCS )=0.000 E(NOE )=100.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.254 E(kin)=35.956 temperature=2.095 | | Etotal =47.940 grad(E)=0.228 E(BOND)=48.172 E(ANGL)=37.310 | | E(DIHE)=10.136 E(IMPR)=5.076 E(VDW )=60.164 E(ELEC)=80.542 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=7.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1928.424 E(kin)=8592.794 temperature=500.647 | | Etotal =-10521.217 grad(E)=35.434 E(BOND)=2737.126 E(ANGL)=2429.756 | | E(DIHE)=1938.693 E(IMPR)=198.642 E(VDW )=578.646 E(ELEC)=-18525.310 | | E(HARM)=0.000 E(CDIH)=20.650 E(NCS )=0.000 E(NOE )=100.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=559.273 E(kin)=67.676 temperature=3.943 | | Etotal =554.613 grad(E)=0.655 E(BOND)=91.731 E(ANGL)=54.360 | | E(DIHE)=85.169 E(IMPR)=11.413 E(VDW )=106.427 E(ELEC)=352.097 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=10.148 | | 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 672723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2442.220 E(kin)=8549.587 temperature=498.130 | | Etotal =-10991.807 grad(E)=35.126 E(BOND)=2665.359 E(ANGL)=2410.094 | | E(DIHE)=1877.968 E(IMPR)=187.174 E(VDW )=391.208 E(ELEC)=-18641.555 | | E(HARM)=0.000 E(CDIH)=25.196 E(NCS )=0.000 E(NOE )=92.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2418.009 E(kin)=8582.672 temperature=500.058 | | Etotal =-11000.681 grad(E)=35.137 E(BOND)=2675.382 E(ANGL)=2387.932 | | E(DIHE)=1877.064 E(IMPR)=188.048 E(VDW )=460.796 E(ELEC)=-18712.960 | | E(HARM)=0.000 E(CDIH)=22.711 E(NCS )=0.000 E(NOE )=100.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.752 E(kin)=49.379 temperature=2.877 | | Etotal =55.261 grad(E)=0.257 E(BOND)=39.463 E(ANGL)=43.605 | | E(DIHE)=4.627 E(IMPR)=4.951 E(VDW )=33.510 E(ELEC)=48.479 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=8.169 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1950.678 E(kin)=8592.334 temperature=500.620 | | Etotal =-10543.011 grad(E)=35.421 E(BOND)=2734.319 E(ANGL)=2427.855 | | E(DIHE)=1935.892 E(IMPR)=198.161 E(VDW )=573.290 E(ELEC)=-18533.840 | | E(HARM)=0.000 E(CDIH)=20.744 E(NCS )=0.000 E(NOE )=100.568 | | 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 1100 steps ----------------------- | E(kin)+E(total)=555.888 E(kin)=66.986 temperature=3.903 | | Etotal =551.115 grad(E)=0.645 E(BOND)=90.930 E(ANGL)=54.617 | | E(DIHE)=84.201 E(IMPR)=11.416 E(VDW )=107.077 E(ELEC)=346.369 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=10.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2405.564 E(kin)=8598.662 temperature=500.989 | | Etotal =-11004.226 grad(E)=35.086 E(BOND)=2693.232 E(ANGL)=2421.363 | | E(DIHE)=1903.281 E(IMPR)=213.432 E(VDW )=331.115 E(ELEC)=-18674.801 | | E(HARM)=0.000 E(CDIH)=16.958 E(NCS )=0.000 E(NOE )=91.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2394.694 E(kin)=8578.451 temperature=499.812 | | Etotal =-10973.145 grad(E)=35.155 E(BOND)=2672.321 E(ANGL)=2430.732 | | E(DIHE)=1896.535 E(IMPR)=207.346 E(VDW )=424.144 E(ELEC)=-18721.210 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=96.124 | | 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)=29.098 E(kin)=49.751 temperature=2.899 | | Etotal =55.875 grad(E)=0.355 E(BOND)=44.944 E(ANGL)=31.860 | | E(DIHE)=13.367 E(IMPR)=10.100 E(VDW )=35.552 E(ELEC)=51.468 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=7.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1969.983 E(kin)=8591.730 temperature=500.585 | | Etotal =-10561.713 grad(E)=35.409 E(BOND)=2731.624 E(ANGL)=2427.980 | | E(DIHE)=1934.180 E(IMPR)=198.560 E(VDW )=566.805 E(ELEC)=-18541.986 | | E(HARM)=0.000 E(CDIH)=20.749 E(NCS )=0.000 E(NOE )=100.375 | | 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 1150 steps ----------------------- | E(kin)+E(total)=551.192 E(kin)=66.391 temperature=3.868 | | Etotal =546.216 grad(E)=0.638 E(BOND)=90.313 E(ANGL)=53.831 | | E(DIHE)=82.787 E(IMPR)=11.516 E(VDW )=109.303 E(ELEC)=341.073 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=10.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2511.133 E(kin)=8592.567 temperature=500.634 | | Etotal =-11103.700 grad(E)=34.920 E(BOND)=2672.940 E(ANGL)=2337.247 | | E(DIHE)=1886.515 E(IMPR)=206.283 E(VDW )=412.762 E(ELEC)=-18730.803 | | E(HARM)=0.000 E(CDIH)=16.084 E(NCS )=0.000 E(NOE )=95.271 | | 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)=-2456.248 E(kin)=8594.646 temperature=500.755 | | Etotal =-11050.894 grad(E)=35.088 E(BOND)=2658.495 E(ANGL)=2364.181 | | E(DIHE)=1884.435 E(IMPR)=200.367 E(VDW )=376.122 E(ELEC)=-18655.675 | | E(HARM)=0.000 E(CDIH)=18.241 E(NCS )=0.000 E(NOE )=102.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.544 E(kin)=43.542 temperature=2.537 | | Etotal =53.534 grad(E)=0.211 E(BOND)=35.968 E(ANGL)=38.893 | | E(DIHE)=5.623 E(IMPR)=3.753 E(VDW )=45.094 E(ELEC)=65.553 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=9.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1990.244 E(kin)=8591.852 temperature=500.592 | | Etotal =-10582.095 grad(E)=35.396 E(BOND)=2728.577 E(ANGL)=2425.322 | | E(DIHE)=1932.108 E(IMPR)=198.635 E(VDW )=558.860 E(ELEC)=-18546.723 | | E(HARM)=0.000 E(CDIH)=20.644 E(NCS )=0.000 E(NOE )=100.482 | | 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 1200 steps ----------------------- | E(kin)+E(total)=548.311 E(kin)=65.600 temperature=3.822 | | Etotal =543.687 grad(E)=0.629 E(BOND)=89.911 E(ANGL)=54.796 | | E(DIHE)=81.660 E(IMPR)=11.305 E(VDW )=113.956 E(ELEC)=334.931 | | E(HARM)=0.000 E(CDIH)=5.572 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 675083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2393.186 E(kin)=8564.473 temperature=498.997 | | Etotal =-10957.659 grad(E)=35.157 E(BOND)=2657.829 E(ANGL)=2379.172 | | E(DIHE)=1889.569 E(IMPR)=186.953 E(VDW )=400.635 E(ELEC)=-18605.822 | | E(HARM)=0.000 E(CDIH)=20.419 E(NCS )=0.000 E(NOE )=113.586 | | 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)=-2433.915 E(kin)=8566.093 temperature=499.092 | | Etotal =-11000.008 grad(E)=35.133 E(BOND)=2667.180 E(ANGL)=2403.008 | | E(DIHE)=1894.086 E(IMPR)=195.682 E(VDW )=404.766 E(ELEC)=-18681.463 | | E(HARM)=0.000 E(CDIH)=18.316 E(NCS )=0.000 E(NOE )=98.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.234 E(kin)=40.859 temperature=2.381 | | Etotal =66.864 grad(E)=0.252 E(BOND)=37.536 E(ANGL)=26.860 | | E(DIHE)=7.915 E(IMPR)=9.389 E(VDW )=20.138 E(ELEC)=42.288 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=11.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2007.991 E(kin)=8590.821 temperature=500.532 | | Etotal =-10598.812 grad(E)=35.385 E(BOND)=2726.121 E(ANGL)=2424.429 | | E(DIHE)=1930.587 E(IMPR)=198.517 E(VDW )=552.696 E(ELEC)=-18552.113 | | E(HARM)=0.000 E(CDIH)=20.551 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 1250 steps ----------------------- | E(kin)+E(total)=544.351 E(kin)=64.989 temperature=3.786 | | Etotal =539.126 grad(E)=0.621 E(BOND)=89.229 E(ANGL)=54.134 | | E(DIHE)=80.371 E(IMPR)=11.249 E(VDW )=115.735 E(ELEC)=329.333 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=10.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2398.978 E(kin)=8600.826 temperature=501.115 | | Etotal =-10999.804 grad(E)=35.002 E(BOND)=2676.399 E(ANGL)=2307.624 | | E(DIHE)=1889.036 E(IMPR)=188.121 E(VDW )=444.672 E(ELEC)=-18618.349 | | E(HARM)=0.000 E(CDIH)=21.863 E(NCS )=0.000 E(NOE )=90.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2416.240 E(kin)=8583.434 temperature=500.102 | | Etotal =-10999.674 grad(E)=35.129 E(BOND)=2668.485 E(ANGL)=2386.045 | | E(DIHE)=1887.133 E(IMPR)=188.693 E(VDW )=407.751 E(ELEC)=-18656.282 | | E(HARM)=0.000 E(CDIH)=19.212 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 50 steps ----------------------- | E(kin)+E(total)=32.412 E(kin)=36.928 temperature=2.152 | | Etotal =45.677 grad(E)=0.164 E(BOND)=28.750 E(ANGL)=35.119 | | E(DIHE)=11.168 E(IMPR)=6.315 E(VDW )=27.369 E(ELEC)=22.026 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=11.498 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2023.692 E(kin)=8590.537 temperature=500.516 | | Etotal =-10614.230 grad(E)=35.375 E(BOND)=2723.904 E(ANGL)=2422.953 | | E(DIHE)=1928.916 E(IMPR)=198.139 E(VDW )=547.121 E(ELEC)=-18556.119 | | E(HARM)=0.000 E(CDIH)=20.500 E(NCS )=0.000 E(NOE )=100.357 | | 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 1300 steps ----------------------- | E(kin)+E(total)=539.561 E(kin)=64.152 temperature=3.738 | | Etotal =534.323 grad(E)=0.612 E(BOND)=88.375 E(ANGL)=54.034 | | E(DIHE)=79.283 E(IMPR)=11.260 E(VDW )=116.983 E(ELEC)=323.587 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=10.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2452.365 E(kin)=8546.540 temperature=497.952 | | Etotal =-10998.905 grad(E)=35.410 E(BOND)=2700.649 E(ANGL)=2361.776 | | E(DIHE)=1910.438 E(IMPR)=190.959 E(VDW )=232.329 E(ELEC)=-18530.554 | | E(HARM)=0.000 E(CDIH)=29.060 E(NCS )=0.000 E(NOE )=106.438 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2369.732 E(kin)=8588.018 temperature=500.369 | | Etotal =-10957.750 grad(E)=35.270 E(BOND)=2680.270 E(ANGL)=2367.156 | | E(DIHE)=1885.756 E(IMPR)=190.749 E(VDW )=300.335 E(ELEC)=-18507.316 | | E(HARM)=0.000 E(CDIH)=20.303 E(NCS )=0.000 E(NOE )=104.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.241 E(kin)=54.975 temperature=3.203 | | Etotal =68.886 grad(E)=0.335 E(BOND)=37.771 E(ANGL)=40.667 | | E(DIHE)=9.372 E(IMPR)=6.896 E(VDW )=59.240 E(ELEC)=40.921 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=9.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2036.509 E(kin)=8590.444 temperature=500.510 | | Etotal =-10626.953 grad(E)=35.371 E(BOND)=2722.288 E(ANGL)=2420.887 | | E(DIHE)=1927.317 E(IMPR)=197.866 E(VDW )=537.981 E(ELEC)=-18554.312 | | E(HARM)=0.000 E(CDIH)=20.492 E(NCS )=0.000 E(NOE )=100.528 | | 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 1350 steps ----------------------- | E(kin)+E(total)=533.538 E(kin)=63.838 temperature=3.719 | | Etotal =528.499 grad(E)=0.604 E(BOND)=87.417 E(ANGL)=54.625 | | E(DIHE)=78.247 E(IMPR)=11.216 E(VDW )=124.420 E(ELEC)=317.770 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=10.146 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 675784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2468.421 E(kin)=8635.386 temperature=503.129 | | Etotal =-11103.807 grad(E)=34.853 E(BOND)=2669.845 E(ANGL)=2316.737 | | E(DIHE)=1875.665 E(IMPR)=190.291 E(VDW )=515.776 E(ELEC)=-18803.230 | | E(HARM)=0.000 E(CDIH)=11.335 E(NCS )=0.000 E(NOE )=119.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2434.990 E(kin)=8584.749 temperature=500.179 | | Etotal =-11019.739 grad(E)=35.207 E(BOND)=2675.067 E(ANGL)=2383.738 | | E(DIHE)=1891.924 E(IMPR)=187.514 E(VDW )=398.892 E(ELEC)=-18688.183 | | E(HARM)=0.000 E(CDIH)=19.751 E(NCS )=0.000 E(NOE )=111.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.575 E(kin)=52.238 temperature=3.044 | | Etotal =56.969 grad(E)=0.325 E(BOND)=30.442 E(ANGL)=49.982 | | E(DIHE)=9.479 E(IMPR)=5.032 E(VDW )=76.361 E(ELEC)=88.335 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=11.039 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2050.740 E(kin)=8590.240 temperature=500.499 | | Etotal =-10640.981 grad(E)=35.366 E(BOND)=2720.601 E(ANGL)=2419.560 | | E(DIHE)=1926.053 E(IMPR)=197.496 E(VDW )=533.014 E(ELEC)=-18559.093 | | E(HARM)=0.000 E(CDIH)=20.466 E(NCS )=0.000 E(NOE )=100.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=529.136 E(kin)=63.469 temperature=3.698 | | Etotal =524.180 grad(E)=0.597 E(BOND)=86.479 E(ANGL)=54.900 | | E(DIHE)=77.138 E(IMPR)=11.220 E(VDW )=125.706 E(ELEC)=313.476 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=10.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2450.885 E(kin)=8535.381 temperature=497.302 | | Etotal =-10986.267 grad(E)=35.196 E(BOND)=2700.512 E(ANGL)=2448.822 | | E(DIHE)=1898.178 E(IMPR)=185.508 E(VDW )=347.194 E(ELEC)=-18701.378 | | E(HARM)=0.000 E(CDIH)=19.686 E(NCS )=0.000 E(NOE )=115.211 | | 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)=-2502.673 E(kin)=8578.338 temperature=499.805 | | Etotal =-11081.012 grad(E)=35.112 E(BOND)=2668.347 E(ANGL)=2376.070 | | E(DIHE)=1881.211 E(IMPR)=187.071 E(VDW )=384.311 E(ELEC)=-18712.432 | | E(HARM)=0.000 E(CDIH)=19.102 E(NCS )=0.000 E(NOE )=115.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.267 E(kin)=44.313 temperature=2.582 | | Etotal =56.909 grad(E)=0.271 E(BOND)=34.905 E(ANGL)=48.252 | | E(DIHE)=7.798 E(IMPR)=6.611 E(VDW )=47.155 E(ELEC)=37.416 | | E(HARM)=0.000 E(CDIH)=3.933 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 1450 steps ----------------------------- | E(kin)+E(total)=-2066.324 E(kin)=8589.830 temperature=500.475 | | Etotal =-10656.154 grad(E)=35.357 E(BOND)=2718.800 E(ANGL)=2418.060 | | E(DIHE)=1924.507 E(IMPR)=197.137 E(VDW )=527.886 E(ELEC)=-18564.380 | | E(HARM)=0.000 E(CDIH)=20.419 E(NCS )=0.000 E(NOE )=101.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=526.467 E(kin)=62.943 temperature=3.667 | | Etotal =521.391 grad(E)=0.591 E(BOND)=85.754 E(ANGL)=55.257 | | E(DIHE)=76.251 E(IMPR)=11.255 E(VDW )=126.767 E(ELEC)=309.370 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=10.636 | | 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 678260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2375.598 E(kin)=8512.006 temperature=495.940 | | Etotal =-10887.604 grad(E)=35.414 E(BOND)=2746.211 E(ANGL)=2490.147 | | E(DIHE)=1875.750 E(IMPR)=189.174 E(VDW )=425.414 E(ELEC)=-18735.093 | | E(HARM)=0.000 E(CDIH)=21.440 E(NCS )=0.000 E(NOE )=99.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2448.313 E(kin)=8572.354 temperature=499.456 | | Etotal =-11020.668 grad(E)=35.073 E(BOND)=2670.546 E(ANGL)=2416.654 | | E(DIHE)=1902.585 E(IMPR)=189.151 E(VDW )=359.777 E(ELEC)=-18682.884 | | E(HARM)=0.000 E(CDIH)=19.752 E(NCS )=0.000 E(NOE )=103.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.230 E(kin)=49.255 temperature=2.870 | | Etotal =61.672 grad(E)=0.162 E(BOND)=28.976 E(ANGL)=50.573 | | E(DIHE)=14.683 E(IMPR)=5.123 E(VDW )=44.358 E(ELEC)=19.060 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=8.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2079.057 E(kin)=8589.247 temperature=500.441 | | Etotal =-10668.305 grad(E)=35.347 E(BOND)=2717.191 E(ANGL)=2418.013 | | E(DIHE)=1923.776 E(IMPR)=196.870 E(VDW )=522.282 E(ELEC)=-18568.331 | | E(HARM)=0.000 E(CDIH)=20.397 E(NCS )=0.000 E(NOE )=101.496 | | 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 1500 steps ----------------------- | E(kin)+E(total)=522.178 E(kin)=62.614 temperature=3.648 | | Etotal =516.909 grad(E)=0.584 E(BOND)=84.921 E(ANGL)=55.108 | | E(DIHE)=75.120 E(IMPR)=11.198 E(VDW )=128.493 E(ELEC)=304.933 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=10.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2574.679 E(kin)=8647.946 temperature=503.861 | | Etotal =-11222.625 grad(E)=34.892 E(BOND)=2654.652 E(ANGL)=2379.670 | | E(DIHE)=1863.527 E(IMPR)=195.512 E(VDW )=352.204 E(ELEC)=-18803.995 | | E(HARM)=0.000 E(CDIH)=23.511 E(NCS )=0.000 E(NOE )=112.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2470.773 E(kin)=8609.477 temperature=501.619 | | Etotal =-11080.250 grad(E)=35.032 E(BOND)=2669.314 E(ANGL)=2420.687 | | E(DIHE)=1871.552 E(IMPR)=194.680 E(VDW )=392.570 E(ELEC)=-18745.652 | | E(HARM)=0.000 E(CDIH)=20.994 E(NCS )=0.000 E(NOE )=95.605 | | 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)=60.717 E(kin)=59.021 temperature=3.439 | | Etotal =82.007 grad(E)=0.251 E(BOND)=31.327 E(ANGL)=46.453 | | E(DIHE)=5.821 E(IMPR)=3.670 E(VDW )=23.222 E(ELEC)=38.543 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=5.206 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2091.693 E(kin)=8589.900 temperature=500.479 | | Etotal =-10681.593 grad(E)=35.337 E(BOND)=2715.647 E(ANGL)=2418.100 | | E(DIHE)=1922.091 E(IMPR)=196.800 E(VDW )=518.098 E(ELEC)=-18574.051 | | E(HARM)=0.000 E(CDIH)=20.416 E(NCS )=0.000 E(NOE )=101.306 | | 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 1550 steps ----------------------- | E(kin)+E(total)=518.443 E(kin)=62.603 temperature=3.647 | | Etotal =513.897 grad(E)=0.579 E(BOND)=84.156 E(ANGL)=54.852 | | E(DIHE)=74.480 E(IMPR)=11.042 E(VDW )=128.532 E(ELEC)=301.685 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=10.492 | | 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 680996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2612.528 E(kin)=8612.920 temperature=501.820 | | Etotal =-11225.447 grad(E)=34.866 E(BOND)=2666.412 E(ANGL)=2340.895 | | E(DIHE)=1864.073 E(IMPR)=188.002 E(VDW )=387.561 E(ELEC)=-18797.222 | | E(HARM)=0.000 E(CDIH)=13.599 E(NCS )=0.000 E(NOE )=111.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2562.847 E(kin)=8585.092 temperature=500.199 | | Etotal =-11147.938 grad(E)=34.914 E(BOND)=2655.052 E(ANGL)=2360.287 | | E(DIHE)=1872.472 E(IMPR)=187.456 E(VDW )=404.759 E(ELEC)=-18756.970 | | E(HARM)=0.000 E(CDIH)=20.096 E(NCS )=0.000 E(NOE )=108.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.413 E(kin)=50.594 temperature=2.948 | | Etotal =70.212 grad(E)=0.213 E(BOND)=27.012 E(ANGL)=29.503 | | E(DIHE)=11.860 E(IMPR)=4.211 E(VDW )=37.152 E(ELEC)=31.093 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=8.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2106.417 E(kin)=8589.750 temperature=500.470 | | Etotal =-10696.166 grad(E)=35.324 E(BOND)=2713.753 E(ANGL)=2416.293 | | E(DIHE)=1920.541 E(IMPR)=196.508 E(VDW )=514.556 E(ELEC)=-18579.767 | | E(HARM)=0.000 E(CDIH)=20.406 E(NCS )=0.000 E(NOE )=101.544 | | 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 1600 steps ----------------------- | E(kin)+E(total)=516.901 E(kin)=62.269 temperature=3.628 | | Etotal =512.421 grad(E)=0.575 E(BOND)=83.635 E(ANGL)=55.165 | | E(DIHE)=73.843 E(IMPR)=11.014 E(VDW )=128.204 E(ELEC)=298.686 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=10.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2538.679 E(kin)=8541.136 temperature=497.638 | | Etotal =-11079.816 grad(E)=34.862 E(BOND)=2675.630 E(ANGL)=2381.440 | | E(DIHE)=1833.307 E(IMPR)=198.476 E(VDW )=391.763 E(ELEC)=-18680.305 | | E(HARM)=0.000 E(CDIH)=18.521 E(NCS )=0.000 E(NOE )=101.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2586.680 E(kin)=8570.393 temperature=499.342 | | Etotal =-11157.073 grad(E)=34.857 E(BOND)=2648.629 E(ANGL)=2372.993 | | E(DIHE)=1849.241 E(IMPR)=193.133 E(VDW )=374.198 E(ELEC)=-18708.663 | | E(HARM)=0.000 E(CDIH)=19.028 E(NCS )=0.000 E(NOE )=94.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.817 E(kin)=41.118 temperature=2.396 | | Etotal =51.177 grad(E)=0.227 E(BOND)=24.257 E(ANGL)=47.949 | | E(DIHE)=7.309 E(IMPR)=8.485 E(VDW )=13.838 E(ELEC)=52.536 | | E(HARM)=0.000 E(CDIH)=5.198 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 1650 steps ----------------------------- | E(kin)+E(total)=-2120.970 E(kin)=8589.163 temperature=500.436 | | Etotal =-10710.133 grad(E)=35.310 E(BOND)=2711.780 E(ANGL)=2414.981 | | E(DIHE)=1918.380 E(IMPR)=196.405 E(VDW )=510.303 E(ELEC)=-18583.673 | | E(HARM)=0.000 E(CDIH)=20.364 E(NCS )=0.000 E(NOE )=101.326 | | 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 1650 steps ----------------------- | E(kin)+E(total)=515.651 E(kin)=61.823 temperature=3.602 | | Etotal =510.823 grad(E)=0.574 E(BOND)=83.218 E(ANGL)=55.459 | | E(DIHE)=73.747 E(IMPR)=10.962 E(VDW )=128.542 E(ELEC)=295.096 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=10.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2466.500 E(kin)=8556.717 temperature=498.545 | | Etotal =-11023.217 grad(E)=34.969 E(BOND)=2677.809 E(ANGL)=2383.257 | | E(DIHE)=1858.388 E(IMPR)=208.441 E(VDW )=330.331 E(ELEC)=-18596.383 | | E(HARM)=0.000 E(CDIH)=30.276 E(NCS )=0.000 E(NOE )=84.664 | | 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)=-2478.514 E(kin)=8572.746 temperature=499.479 | | Etotal =-11051.260 grad(E)=35.061 E(BOND)=2660.678 E(ANGL)=2373.644 | | E(DIHE)=1846.011 E(IMPR)=194.940 E(VDW )=329.494 E(ELEC)=-18586.449 | | E(HARM)=0.000 E(CDIH)=21.285 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.913 E(kin)=43.425 temperature=2.530 | | Etotal =48.590 grad(E)=0.268 E(BOND)=30.118 E(ANGL)=40.810 | | E(DIHE)=8.681 E(IMPR)=8.407 E(VDW )=20.849 E(ELEC)=29.294 | | E(HARM)=0.000 E(CDIH)=7.149 E(NCS )=0.000 E(NOE )=13.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2131.486 E(kin)=8588.680 temperature=500.408 | | Etotal =-10720.166 grad(E)=35.303 E(BOND)=2710.277 E(ANGL)=2413.765 | | E(DIHE)=1916.252 E(IMPR)=196.362 E(VDW )=504.985 E(ELEC)=-18583.754 | | E(HARM)=0.000 E(CDIH)=20.391 E(NCS )=0.000 E(NOE )=101.556 | | 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 1700 steps ----------------------- | E(kin)+E(total)=511.618 E(kin)=61.424 temperature=3.579 | | Etotal =506.613 grad(E)=0.569 E(BOND)=82.601 E(ANGL)=55.525 | | E(DIHE)=73.691 E(IMPR)=10.898 E(VDW )=130.319 E(ELEC)=290.767 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=10.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2296.691 E(kin)=8579.436 temperature=499.869 | | Etotal =-10876.127 grad(E)=34.809 E(BOND)=2662.007 E(ANGL)=2394.069 | | E(DIHE)=1849.834 E(IMPR)=189.523 E(VDW )=306.377 E(ELEC)=-18401.174 | | E(HARM)=0.000 E(CDIH)=14.703 E(NCS )=0.000 E(NOE )=108.534 | | 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)=-2415.039 E(kin)=8561.049 temperature=498.798 | | Etotal =-10976.088 grad(E)=35.100 E(BOND)=2665.009 E(ANGL)=2380.101 | | E(DIHE)=1854.428 E(IMPR)=193.885 E(VDW )=342.923 E(ELEC)=-18529.246 | | E(HARM)=0.000 E(CDIH)=19.910 E(NCS )=0.000 E(NOE )=96.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.790 E(kin)=51.888 temperature=3.023 | | Etotal =85.223 grad(E)=0.306 E(BOND)=31.452 E(ANGL)=39.711 | | E(DIHE)=10.544 E(IMPR)=4.721 E(VDW )=19.123 E(ELEC)=96.396 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=9.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2139.588 E(kin)=8587.891 temperature=500.362 | | Etotal =-10727.479 grad(E)=35.297 E(BOND)=2708.983 E(ANGL)=2412.803 | | E(DIHE)=1914.485 E(IMPR)=196.292 E(VDW )=500.355 E(ELEC)=-18582.197 | | E(HARM)=0.000 E(CDIH)=20.378 E(NCS )=0.000 E(NOE )=101.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=506.552 E(kin)=61.345 temperature=3.574 | | Etotal =501.347 grad(E)=0.564 E(BOND)=81.933 E(ANGL)=55.420 | | E(DIHE)=73.379 E(IMPR)=10.779 E(VDW )=131.290 E(ELEC)=287.190 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=10.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2391.288 E(kin)=8644.846 temperature=503.680 | | Etotal =-11036.134 grad(E)=34.788 E(BOND)=2642.655 E(ANGL)=2373.255 | | E(DIHE)=1852.507 E(IMPR)=193.281 E(VDW )=319.988 E(ELEC)=-18554.341 | | E(HARM)=0.000 E(CDIH)=19.999 E(NCS )=0.000 E(NOE )=116.522 | | 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)=-2293.733 E(kin)=8595.869 temperature=500.826 | | Etotal =-10889.602 grad(E)=35.166 E(BOND)=2678.794 E(ANGL)=2404.804 | | E(DIHE)=1862.393 E(IMPR)=190.926 E(VDW )=322.178 E(ELEC)=-18477.119 | | E(HARM)=0.000 E(CDIH)=18.109 E(NCS )=0.000 E(NOE )=110.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.764 E(kin)=50.854 temperature=2.963 | | Etotal =73.399 grad(E)=0.296 E(BOND)=44.387 E(ANGL)=37.079 | | E(DIHE)=12.822 E(IMPR)=2.179 E(VDW )=27.254 E(ELEC)=41.486 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=7.115 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2143.869 E(kin)=8588.113 temperature=500.375 | | Etotal =-10731.982 grad(E)=35.293 E(BOND)=2708.145 E(ANGL)=2412.581 | | E(DIHE)=1913.038 E(IMPR)=196.143 E(VDW )=495.405 E(ELEC)=-18579.278 | | E(HARM)=0.000 E(CDIH)=20.314 E(NCS )=0.000 E(NOE )=101.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=500.158 E(kin)=61.092 temperature=3.559 | | Etotal =495.204 grad(E)=0.558 E(BOND)=81.277 E(ANGL)=55.009 | | E(DIHE)=72.889 E(IMPR)=10.670 E(VDW )=132.802 E(ELEC)=283.783 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=10.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2585.659 E(kin)=8646.694 temperature=503.788 | | Etotal =-11232.354 grad(E)=34.663 E(BOND)=2616.469 E(ANGL)=2353.446 | | E(DIHE)=1864.383 E(IMPR)=213.067 E(VDW )=281.606 E(ELEC)=-18679.591 | | E(HARM)=0.000 E(CDIH)=23.120 E(NCS )=0.000 E(NOE )=95.146 | | 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)=-2502.006 E(kin)=8605.802 temperature=501.405 | | Etotal =-11107.808 grad(E)=34.868 E(BOND)=2652.914 E(ANGL)=2411.363 | | E(DIHE)=1833.496 E(IMPR)=202.612 E(VDW )=337.338 E(ELEC)=-18667.324 | | E(HARM)=0.000 E(CDIH)=20.036 E(NCS )=0.000 E(NOE )=101.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.975 E(kin)=54.992 temperature=3.204 | | Etotal =74.458 grad(E)=0.225 E(BOND)=33.269 E(ANGL)=54.429 | | E(DIHE)=11.717 E(IMPR)=6.890 E(VDW )=27.345 E(ELEC)=54.076 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=9.063 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2153.549 E(kin)=8588.591 temperature=500.402 | | Etotal =-10742.139 grad(E)=35.282 E(BOND)=2706.652 E(ANGL)=2412.548 | | E(DIHE)=1910.889 E(IMPR)=196.317 E(VDW )=491.133 E(ELEC)=-18581.658 | | E(HARM)=0.000 E(CDIH)=20.307 E(NCS )=0.000 E(NOE )=101.672 | | 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 1850 steps ----------------------- | E(kin)+E(total)=496.857 E(kin)=61.002 temperature=3.554 | | Etotal =492.405 grad(E)=0.556 E(BOND)=80.855 E(ANGL)=54.994 | | E(DIHE)=73.070 E(IMPR)=10.638 E(VDW )=133.555 E(ELEC)=280.427 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=10.707 | | 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 676949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2354.831 E(kin)=8540.056 temperature=497.575 | | Etotal =-10894.887 grad(E)=35.295 E(BOND)=2706.245 E(ANGL)=2356.653 | | E(DIHE)=1878.959 E(IMPR)=214.396 E(VDW )=211.285 E(ELEC)=-18388.206 | | E(HARM)=0.000 E(CDIH)=18.454 E(NCS )=0.000 E(NOE )=107.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2454.591 E(kin)=8552.041 temperature=498.273 | | Etotal =-11006.633 grad(E)=34.905 E(BOND)=2655.756 E(ANGL)=2373.918 | | E(DIHE)=1866.712 E(IMPR)=208.064 E(VDW )=288.547 E(ELEC)=-18518.901 | | E(HARM)=0.000 E(CDIH)=19.670 E(NCS )=0.000 E(NOE )=99.603 | | 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)=69.642 E(kin)=48.504 temperature=2.826 | | Etotal =74.864 grad(E)=0.292 E(BOND)=30.201 E(ANGL)=38.049 | | E(DIHE)=6.929 E(IMPR)=5.432 E(VDW )=32.871 E(ELEC)=65.136 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=8.708 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2161.471 E(kin)=8587.629 temperature=500.346 | | Etotal =-10749.100 grad(E)=35.272 E(BOND)=2705.313 E(ANGL)=2411.531 | | E(DIHE)=1909.726 E(IMPR)=196.626 E(VDW )=485.802 E(ELEC)=-18580.006 | | E(HARM)=0.000 E(CDIH)=20.290 E(NCS )=0.000 E(NOE )=101.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=492.768 E(kin)=60.988 temperature=3.553 | | Etotal =487.875 grad(E)=0.554 E(BOND)=80.348 E(ANGL)=54.964 | | E(DIHE)=72.457 E(IMPR)=10.700 E(VDW )=135.822 E(ELEC)=277.096 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=10.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2384.696 E(kin)=8643.377 temperature=503.594 | | Etotal =-11028.073 grad(E)=35.107 E(BOND)=2603.812 E(ANGL)=2379.998 | | E(DIHE)=1869.717 E(IMPR)=199.188 E(VDW )=278.046 E(ELEC)=-18473.005 | | E(HARM)=0.000 E(CDIH)=17.049 E(NCS )=0.000 E(NOE )=97.123 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2345.126 E(kin)=8588.981 temperature=500.425 | | Etotal =-10934.107 grad(E)=34.917 E(BOND)=2658.376 E(ANGL)=2384.430 | | E(DIHE)=1869.608 E(IMPR)=195.413 E(VDW )=273.108 E(ELEC)=-18433.552 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=100.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.365 E(kin)=51.022 temperature=2.973 | | Etotal =56.940 grad(E)=0.322 E(BOND)=35.123 E(ANGL)=48.875 | | E(DIHE)=5.667 E(IMPR)=6.616 E(VDW )=37.595 E(ELEC)=51.306 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=10.467 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2166.180 E(kin)=8587.663 temperature=500.348 | | Etotal =-10753.844 grad(E)=35.263 E(BOND)=2704.109 E(ANGL)=2410.837 | | E(DIHE)=1908.697 E(IMPR)=196.595 E(VDW )=480.348 E(ELEC)=-18576.251 | | E(HARM)=0.000 E(CDIH)=20.239 E(NCS )=0.000 E(NOE )=101.582 | | 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 1950 steps ----------------------- | E(kin)+E(total)=487.283 E(kin)=60.753 temperature=3.540 | | Etotal =482.553 grad(E)=0.552 E(BOND)=79.856 E(ANGL)=54.984 | | E(DIHE)=71.808 E(IMPR)=10.617 E(VDW )=138.351 E(ELEC)=274.622 | | E(HARM)=0.000 E(CDIH)=5.319 E(NCS )=0.000 E(NOE )=10.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2395.805 E(kin)=8550.166 temperature=498.164 | | Etotal =-10945.971 grad(E)=35.174 E(BOND)=2646.677 E(ANGL)=2450.028 | | E(DIHE)=1872.897 E(IMPR)=190.826 E(VDW )=425.661 E(ELEC)=-18630.296 | | E(HARM)=0.000 E(CDIH)=18.675 E(NCS )=0.000 E(NOE )=79.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.347 E(kin)=8580.652 temperature=499.940 | | Etotal =-10968.999 grad(E)=34.868 E(BOND)=2651.039 E(ANGL)=2423.751 | | E(DIHE)=1873.739 E(IMPR)=197.768 E(VDW )=376.711 E(ELEC)=-18617.522 | | E(HARM)=0.000 E(CDIH)=20.763 E(NCS )=0.000 E(NOE )=104.753 | | 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)=20.196 E(kin)=45.360 temperature=2.643 | | Etotal =48.859 grad(E)=0.311 E(BOND)=37.231 E(ANGL)=52.871 | | E(DIHE)=8.291 E(IMPR)=9.262 E(VDW )=49.631 E(ELEC)=61.609 | | E(HARM)=0.000 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=13.005 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2171.734 E(kin)=8587.488 temperature=500.338 | | Etotal =-10759.222 grad(E)=35.253 E(BOND)=2702.782 E(ANGL)=2411.159 | | E(DIHE)=1907.823 E(IMPR)=196.625 E(VDW )=477.757 E(ELEC)=-18577.283 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=101.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=482.413 E(kin)=60.426 temperature=3.521 | | Etotal =477.728 grad(E)=0.551 E(BOND)=79.504 E(ANGL)=54.969 | | E(DIHE)=71.127 E(IMPR)=10.587 E(VDW )=137.789 E(ELEC)=271.418 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=10.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.03673 -0.02269 -0.00017 ang. mom. [amu A/ps] : 130796.17075 150133.55443 -24784.96685 kin. ener. [Kcal/mol] : 0.64127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/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 14836 exclusions, 5043 interactions(1-4) and 9793 GB exclusions NBONDS: found 675298 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)=-1097.927 E(kin)=8498.688 temperature=495.164 | | Etotal =-9596.615 grad(E)=34.718 E(BOND)=2601.056 E(ANGL)=2520.076 | | E(DIHE)=3121.495 E(IMPR)=267.156 E(VDW )=425.661 E(ELEC)=-18630.296 | | E(HARM)=0.000 E(CDIH)=18.675 E(NCS )=0.000 E(NOE )=79.560 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1123.254 E(kin)=8637.395 temperature=503.246 | | Etotal =-9760.649 grad(E)=35.538 E(BOND)=2691.426 E(ANGL)=2432.257 | | E(DIHE)=2907.946 E(IMPR)=237.527 E(VDW )=365.894 E(ELEC)=-18519.749 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=103.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1090.384 E(kin)=8590.112 temperature=500.491 | | Etotal =-9680.496 grad(E)=35.504 E(BOND)=2702.192 E(ANGL)=2503.838 | | E(DIHE)=2972.056 E(IMPR)=242.707 E(VDW )=340.072 E(ELEC)=-18566.458 | | E(HARM)=0.000 E(CDIH)=20.651 E(NCS )=0.000 E(NOE )=104.446 | | 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)=40.106 E(kin)=63.064 temperature=3.674 | | Etotal =73.802 grad(E)=0.368 E(BOND)=52.911 E(ANGL)=37.167 | | E(DIHE)=59.004 E(IMPR)=7.862 E(VDW )=57.982 E(ELEC)=72.554 | | E(HARM)=0.000 E(CDIH)=7.167 E(NCS )=0.000 E(NOE )=9.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1266.241 E(kin)=8572.690 temperature=499.476 | | Etotal =-9838.931 grad(E)=35.545 E(BOND)=2617.954 E(ANGL)=2493.502 | | E(DIHE)=2928.845 E(IMPR)=232.074 E(VDW )=344.473 E(ELEC)=-18596.085 | | E(HARM)=0.000 E(CDIH)=28.261 E(NCS )=0.000 E(NOE )=112.044 | | 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)=-1233.060 E(kin)=8597.468 temperature=500.920 | | Etotal =-9830.528 grad(E)=35.412 E(BOND)=2692.394 E(ANGL)=2432.058 | | E(DIHE)=2921.161 E(IMPR)=233.127 E(VDW )=332.410 E(ELEC)=-18569.800 | | E(HARM)=0.000 E(CDIH)=19.271 E(NCS )=0.000 E(NOE )=108.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.978 E(kin)=51.886 temperature=3.023 | | Etotal =63.644 grad(E)=0.222 E(BOND)=42.965 E(ANGL)=34.675 | | E(DIHE)=17.102 E(IMPR)=7.008 E(VDW )=18.656 E(ELEC)=49.471 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=8.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1161.722 E(kin)=8593.790 temperature=500.705 | | Etotal =-9755.512 grad(E)=35.458 E(BOND)=2697.293 E(ANGL)=2467.948 | | E(DIHE)=2946.609 E(IMPR)=237.917 E(VDW )=336.241 E(ELEC)=-18568.129 | | E(HARM)=0.000 E(CDIH)=19.961 E(NCS )=0.000 E(NOE )=106.648 | | 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)=85.733 E(kin)=57.863 temperature=3.371 | | Etotal =101.863 grad(E)=0.307 E(BOND)=48.443 E(ANGL)=50.793 | | E(DIHE)=50.345 E(IMPR)=8.854 E(VDW )=43.240 E(ELEC)=62.117 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=9.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1277.959 E(kin)=8622.466 temperature=502.376 | | Etotal =-9900.425 grad(E)=35.415 E(BOND)=2664.762 E(ANGL)=2462.499 | | E(DIHE)=2922.086 E(IMPR)=246.577 E(VDW )=352.967 E(ELEC)=-18678.155 | | E(HARM)=0.000 E(CDIH)=30.025 E(NCS )=0.000 E(NOE )=98.813 | | 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)=-1221.870 E(kin)=8584.653 temperature=500.173 | | Etotal =-9806.523 grad(E)=35.423 E(BOND)=2689.515 E(ANGL)=2434.347 | | E(DIHE)=2930.293 E(IMPR)=232.102 E(VDW )=383.083 E(ELEC)=-18604.569 | | E(HARM)=0.000 E(CDIH)=20.827 E(NCS )=0.000 E(NOE )=107.879 | | 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)=24.493 E(kin)=48.124 temperature=2.804 | | Etotal =53.199 grad(E)=0.187 E(BOND)=34.645 E(ANGL)=33.984 | | E(DIHE)=8.446 E(IMPR)=6.646 E(VDW )=35.113 E(ELEC)=69.460 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=7.636 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1181.771 E(kin)=8590.745 temperature=500.528 | | Etotal =-9772.516 grad(E)=35.446 E(BOND)=2694.700 E(ANGL)=2456.748 | | E(DIHE)=2941.170 E(IMPR)=235.978 E(VDW )=351.855 E(ELEC)=-18580.276 | | E(HARM)=0.000 E(CDIH)=20.250 E(NCS )=0.000 E(NOE )=107.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=76.837 E(kin)=54.978 temperature=3.203 | | Etotal =91.864 grad(E)=0.274 E(BOND)=44.475 E(ANGL)=48.537 | | E(DIHE)=42.103 E(IMPR)=8.632 E(VDW )=46.314 E(ELEC)=66.900 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=8.833 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1300.659 E(kin)=8593.295 temperature=500.676 | | Etotal =-9893.954 grad(E)=34.983 E(BOND)=2653.077 E(ANGL)=2409.165 | | E(DIHE)=2953.363 E(IMPR)=237.890 E(VDW )=401.352 E(ELEC)=-18680.550 | | E(HARM)=0.000 E(CDIH)=24.352 E(NCS )=0.000 E(NOE )=107.397 | | 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)=-1283.167 E(kin)=8582.750 temperature=500.062 | | Etotal =-9865.917 grad(E)=35.324 E(BOND)=2677.343 E(ANGL)=2434.984 | | E(DIHE)=2933.472 E(IMPR)=239.386 E(VDW )=401.485 E(ELEC)=-18682.586 | | E(HARM)=0.000 E(CDIH)=21.581 E(NCS )=0.000 E(NOE )=108.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.453 E(kin)=38.460 temperature=2.241 | | Etotal =38.749 grad(E)=0.209 E(BOND)=48.636 E(ANGL)=33.370 | | E(DIHE)=12.631 E(IMPR)=8.846 E(VDW )=33.161 E(ELEC)=50.699 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=5.889 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1207.120 E(kin)=8588.746 temperature=500.411 | | Etotal =-9795.866 grad(E)=35.416 E(BOND)=2690.361 E(ANGL)=2451.307 | | E(DIHE)=2939.246 E(IMPR)=236.830 E(VDW )=364.262 E(ELEC)=-18605.853 | | E(HARM)=0.000 E(CDIH)=20.583 E(NCS )=0.000 E(NOE )=107.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.928 E(kin)=51.466 temperature=2.999 | | Etotal =91.325 grad(E)=0.264 E(BOND)=46.167 E(ANGL)=46.196 | | E(DIHE)=37.155 E(IMPR)=8.810 E(VDW )=48.431 E(ELEC)=77.214 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=8.218 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.02579 0.06851 0.03851 ang. mom. [amu A/ps] : 108041.16473 34787.40511-155462.76076 kin. ener. [Kcal/mol] : 2.35386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1568.187 E(kin)=8214.654 temperature=478.615 | | Etotal =-9782.841 grad(E)=34.505 E(BOND)=2604.081 E(ANGL)=2474.117 | | E(DIHE)=2953.363 E(IMPR)=333.047 E(VDW )=401.352 E(ELEC)=-18680.550 | | E(HARM)=0.000 E(CDIH)=24.352 E(NCS )=0.000 E(NOE )=107.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1982.912 E(kin)=8137.435 temperature=474.116 | | Etotal =-10120.346 grad(E)=34.352 E(BOND)=2564.657 E(ANGL)=2339.787 | | E(DIHE)=2897.911 E(IMPR)=273.564 E(VDW )=428.869 E(ELEC)=-18756.558 | | E(HARM)=0.000 E(CDIH)=21.011 E(NCS )=0.000 E(NOE )=110.413 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1858.391 E(kin)=8202.208 temperature=477.890 | | Etotal =-10060.599 grad(E)=34.546 E(BOND)=2601.322 E(ANGL)=2353.700 | | E(DIHE)=2913.426 E(IMPR)=298.415 E(VDW )=372.330 E(ELEC)=-18737.269 | | E(HARM)=0.000 E(CDIH)=20.549 E(NCS )=0.000 E(NOE )=116.929 | | 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)=156.253 E(kin)=76.722 temperature=4.470 | | Etotal =140.786 grad(E)=0.352 E(BOND)=40.786 E(ANGL)=59.896 | | E(DIHE)=24.100 E(IMPR)=21.242 E(VDW )=33.242 E(ELEC)=32.171 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=7.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1941.189 E(kin)=8256.894 temperature=481.077 | | Etotal =-10198.083 grad(E)=34.537 E(BOND)=2577.074 E(ANGL)=2310.332 | | E(DIHE)=2917.137 E(IMPR)=275.685 E(VDW )=320.543 E(ELEC)=-18729.574 | | E(HARM)=0.000 E(CDIH)=13.272 E(NCS )=0.000 E(NOE )=117.446 | | 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)=-1980.677 E(kin)=8151.708 temperature=474.948 | | Etotal =-10132.385 grad(E)=34.476 E(BOND)=2593.515 E(ANGL)=2290.912 | | E(DIHE)=2921.072 E(IMPR)=265.189 E(VDW )=375.784 E(ELEC)=-18702.799 | | E(HARM)=0.000 E(CDIH)=18.166 E(NCS )=0.000 E(NOE )=105.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.185 E(kin)=51.383 temperature=2.994 | | Etotal =72.455 grad(E)=0.148 E(BOND)=33.398 E(ANGL)=39.053 | | E(DIHE)=7.603 E(IMPR)=10.818 E(VDW )=37.209 E(ELEC)=51.426 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=10.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1919.534 E(kin)=8176.958 temperature=476.419 | | Etotal =-10096.492 grad(E)=34.511 E(BOND)=2597.418 E(ANGL)=2322.306 | | E(DIHE)=2917.249 E(IMPR)=281.802 E(VDW )=374.057 E(ELEC)=-18720.034 | | E(HARM)=0.000 E(CDIH)=19.358 E(NCS )=0.000 E(NOE )=111.353 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.593 E(kin)=70.006 temperature=4.079 | | Etotal =117.573 grad(E)=0.272 E(BOND)=37.480 E(ANGL)=59.514 | | E(DIHE)=18.274 E(IMPR)=23.667 E(VDW )=35.323 E(ELEC)=46.226 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=10.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2065.214 E(kin)=8220.205 temperature=478.939 | | Etotal =-10285.419 grad(E)=34.052 E(BOND)=2529.924 E(ANGL)=2265.539 | | E(DIHE)=2932.181 E(IMPR)=265.417 E(VDW )=484.324 E(ELEC)=-18882.681 | | E(HARM)=0.000 E(CDIH)=14.950 E(NCS )=0.000 E(NOE )=104.928 | | 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)=-2065.294 E(kin)=8165.341 temperature=475.742 | | Etotal =-10230.635 grad(E)=34.417 E(BOND)=2583.582 E(ANGL)=2316.652 | | E(DIHE)=2923.352 E(IMPR)=264.681 E(VDW )=409.775 E(ELEC)=-18859.997 | | E(HARM)=0.000 E(CDIH)=15.248 E(NCS )=0.000 E(NOE )=116.071 | | 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)=45.388 E(kin)=43.643 temperature=2.543 | | Etotal =47.721 grad(E)=0.147 E(BOND)=27.814 E(ANGL)=31.767 | | E(DIHE)=10.514 E(IMPR)=7.108 E(VDW )=54.283 E(ELEC)=55.516 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=9.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1968.121 E(kin)=8173.085 temperature=476.194 | | Etotal =-10141.206 grad(E)=34.479 E(BOND)=2592.806 E(ANGL)=2320.421 | | E(DIHE)=2919.284 E(IMPR)=276.095 E(VDW )=385.963 E(ELEC)=-18766.688 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=112.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.877 E(kin)=62.707 temperature=3.654 | | Etotal =118.210 grad(E)=0.242 E(BOND)=35.169 E(ANGL)=52.007 | | E(DIHE)=16.363 E(IMPR)=21.340 E(VDW )=45.799 E(ELEC)=82.493 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=10.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2255.438 E(kin)=8205.503 temperature=478.082 | | Etotal =-10460.941 grad(E)=33.988 E(BOND)=2529.136 E(ANGL)=2295.325 | | E(DIHE)=2913.876 E(IMPR)=259.492 E(VDW )=411.394 E(ELEC)=-18995.829 | | E(HARM)=0.000 E(CDIH)=19.812 E(NCS )=0.000 E(NOE )=105.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2126.397 E(kin)=8176.413 temperature=476.387 | | Etotal =-10302.810 grad(E)=34.378 E(BOND)=2578.488 E(ANGL)=2322.228 | | E(DIHE)=2916.875 E(IMPR)=258.131 E(VDW )=413.211 E(ELEC)=-18920.709 | | E(HARM)=0.000 E(CDIH)=17.373 E(NCS )=0.000 E(NOE )=111.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.130 E(kin)=51.399 temperature=2.995 | | Etotal =89.539 grad(E)=0.306 E(BOND)=39.720 E(ANGL)=34.360 | | E(DIHE)=7.435 E(IMPR)=9.052 E(VDW )=54.786 E(ELEC)=60.344 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=11.535 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2007.690 E(kin)=8173.917 temperature=476.242 | | Etotal =-10181.607 grad(E)=34.454 E(BOND)=2589.227 E(ANGL)=2320.873 | | E(DIHE)=2918.681 E(IMPR)=271.604 E(VDW )=392.775 E(ELEC)=-18805.194 | | E(HARM)=0.000 E(CDIH)=17.834 E(NCS )=0.000 E(NOE )=112.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.162 E(kin)=60.097 temperature=3.501 | | Etotal =131.838 grad(E)=0.263 E(BOND)=36.885 E(ANGL)=48.211 | | E(DIHE)=14.687 E(IMPR)=20.556 E(VDW )=49.626 E(ELEC)=102.285 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=10.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.04290 -0.03504 0.00594 ang. mom. [amu A/ps] : 298668.98961 -14744.60811-176740.87083 kin. ener. [Kcal/mol] : 1.06753 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2600.952 E(kin)=7737.789 temperature=450.832 | | Etotal =-10338.742 grad(E)=33.599 E(BOND)=2483.573 E(ANGL)=2359.290 | | E(DIHE)=2913.876 E(IMPR)=363.289 E(VDW )=411.394 E(ELEC)=-18995.829 | | E(HARM)=0.000 E(CDIH)=19.812 E(NCS )=0.000 E(NOE )=105.853 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2912.823 E(kin)=7728.502 temperature=450.290 | | Etotal =-10641.325 grad(E)=33.242 E(BOND)=2491.230 E(ANGL)=2177.561 | | E(DIHE)=2903.166 E(IMPR)=301.261 E(VDW )=455.868 E(ELEC)=-19074.587 | | E(HARM)=0.000 E(CDIH)=10.848 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2772.832 E(kin)=7761.160 temperature=452.193 | | Etotal =-10533.992 grad(E)=33.487 E(BOND)=2507.377 E(ANGL)=2232.148 | | E(DIHE)=2909.810 E(IMPR)=303.680 E(VDW )=444.729 E(ELEC)=-19061.449 | | E(HARM)=0.000 E(CDIH)=18.756 E(NCS )=0.000 E(NOE )=110.955 | | 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)=99.306 E(kin)=61.204 temperature=3.566 | | Etotal =106.775 grad(E)=0.350 E(BOND)=43.007 E(ANGL)=61.172 | | E(DIHE)=7.411 E(IMPR)=15.778 E(VDW )=18.171 E(ELEC)=20.730 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=11.901 | | 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 677684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2986.116 E(kin)=7815.977 temperature=455.387 | | Etotal =-10802.093 grad(E)=32.540 E(BOND)=2414.151 E(ANGL)=2133.468 | | E(DIHE)=2909.336 E(IMPR)=305.626 E(VDW )=377.974 E(ELEC)=-19068.418 | | E(HARM)=0.000 E(CDIH)=20.951 E(NCS )=0.000 E(NOE )=104.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2930.634 E(kin)=7733.069 temperature=450.557 | | Etotal =-10663.703 grad(E)=33.250 E(BOND)=2479.181 E(ANGL)=2161.456 | | E(DIHE)=2915.903 E(IMPR)=289.412 E(VDW )=421.428 E(ELEC)=-19052.843 | | E(HARM)=0.000 E(CDIH)=15.963 E(NCS )=0.000 E(NOE )=105.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.229 E(kin)=43.944 temperature=2.560 | | Etotal =52.374 grad(E)=0.299 E(BOND)=48.415 E(ANGL)=36.064 | | E(DIHE)=12.039 E(IMPR)=9.267 E(VDW )=19.642 E(ELEC)=42.508 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=9.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2851.733 E(kin)=7747.115 temperature=451.375 | | Etotal =-10598.848 grad(E)=33.368 E(BOND)=2493.279 E(ANGL)=2196.802 | | E(DIHE)=2912.857 E(IMPR)=296.546 E(VDW )=433.078 E(ELEC)=-19057.146 | | E(HARM)=0.000 E(CDIH)=17.360 E(NCS )=0.000 E(NOE )=108.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.003 E(kin)=55.098 temperature=3.210 | | Etotal =106.199 grad(E)=0.347 E(BOND)=47.912 E(ANGL)=61.406 | | E(DIHE)=10.451 E(IMPR)=14.775 E(VDW )=22.220 E(ELEC)=33.717 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=11.002 | | 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 678715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3116.581 E(kin)=7763.403 temperature=452.324 | | Etotal =-10879.984 grad(E)=32.794 E(BOND)=2416.296 E(ANGL)=2124.808 | | E(DIHE)=2914.558 E(IMPR)=296.332 E(VDW )=397.113 E(ELEC)=-19148.376 | | E(HARM)=0.000 E(CDIH)=22.506 E(NCS )=0.000 E(NOE )=96.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3010.615 E(kin)=7739.468 temperature=450.929 | | Etotal =-10750.083 grad(E)=33.168 E(BOND)=2473.200 E(ANGL)=2148.776 | | E(DIHE)=2914.451 E(IMPR)=289.948 E(VDW )=399.361 E(ELEC)=-19098.305 | | E(HARM)=0.000 E(CDIH)=20.176 E(NCS )=0.000 E(NOE )=102.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.136 E(kin)=52.911 temperature=3.083 | | Etotal =80.923 grad(E)=0.318 E(BOND)=41.909 E(ANGL)=55.315 | | E(DIHE)=8.975 E(IMPR)=8.242 E(VDW )=21.032 E(ELEC)=41.238 | | E(HARM)=0.000 E(CDIH)=4.186 E(NCS )=0.000 E(NOE )=9.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2904.694 E(kin)=7744.566 temperature=451.226 | | Etotal =-10649.259 grad(E)=33.302 E(BOND)=2486.586 E(ANGL)=2180.793 | | E(DIHE)=2913.388 E(IMPR)=294.347 E(VDW )=421.839 E(ELEC)=-19070.865 | | E(HARM)=0.000 E(CDIH)=18.298 E(NCS )=0.000 E(NOE )=106.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.096 E(kin)=54.498 temperature=3.175 | | Etotal =121.591 grad(E)=0.350 E(BOND)=46.962 E(ANGL)=63.610 | | E(DIHE)=10.011 E(IMPR)=13.336 E(VDW )=27.004 E(ELEC)=41.245 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=10.801 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3081.917 E(kin)=7670.774 temperature=446.927 | | Etotal =-10752.691 grad(E)=33.316 E(BOND)=2549.735 E(ANGL)=2168.724 | | E(DIHE)=2905.858 E(IMPR)=293.966 E(VDW )=394.742 E(ELEC)=-19193.533 | | E(HARM)=0.000 E(CDIH)=14.207 E(NCS )=0.000 E(NOE )=113.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3135.693 E(kin)=7719.394 temperature=449.760 | | Etotal =-10855.087 grad(E)=32.983 E(BOND)=2454.026 E(ANGL)=2146.998 | | E(DIHE)=2907.660 E(IMPR)=294.912 E(VDW )=414.003 E(ELEC)=-19194.517 | | E(HARM)=0.000 E(CDIH)=18.639 E(NCS )=0.000 E(NOE )=103.192 | | 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)=22.250 E(kin)=37.529 temperature=2.187 | | Etotal =45.939 grad(E)=0.218 E(BOND)=39.782 E(ANGL)=33.647 | | E(DIHE)=9.455 E(IMPR)=14.533 E(VDW )=34.538 E(ELEC)=53.763 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=7.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2962.443 E(kin)=7738.273 temperature=450.860 | | Etotal =-10700.716 grad(E)=33.222 E(BOND)=2478.446 E(ANGL)=2172.345 | | E(DIHE)=2911.956 E(IMPR)=294.488 E(VDW )=419.880 E(ELEC)=-19101.778 | | E(HARM)=0.000 E(CDIH)=18.384 E(NCS )=0.000 E(NOE )=105.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.107 E(kin)=51.947 temperature=3.027 | | Etotal =139.855 grad(E)=0.351 E(BOND)=47.418 E(ANGL)=59.429 | | E(DIHE)=10.182 E(IMPR)=13.647 E(VDW )=29.269 E(ELEC)=69.752 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=10.222 | | 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] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.01366 0.02683 0.03375 ang. mom. [amu A/ps] : 146077.16119 174628.91162 32147.15756 kin. ener. [Kcal/mol] : 0.70373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3359.585 E(kin)=7262.011 temperature=423.111 | | Etotal =-10621.595 grad(E)=32.992 E(BOND)=2503.556 E(ANGL)=2228.412 | | E(DIHE)=2905.858 E(IMPR)=411.552 E(VDW )=394.742 E(ELEC)=-19193.533 | | E(HARM)=0.000 E(CDIH)=14.207 E(NCS )=0.000 E(NOE )=113.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3764.354 E(kin)=7379.941 temperature=429.982 | | Etotal =-11144.296 grad(E)=32.295 E(BOND)=2307.161 E(ANGL)=2088.868 | | E(DIHE)=2866.897 E(IMPR)=297.233 E(VDW )=333.089 E(ELEC)=-19167.925 | | E(HARM)=0.000 E(CDIH)=20.881 E(NCS )=0.000 E(NOE )=109.500 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3592.381 E(kin)=7346.368 temperature=428.026 | | Etotal =-10938.749 grad(E)=32.598 E(BOND)=2391.380 E(ANGL)=2080.535 | | E(DIHE)=2881.717 E(IMPR)=334.068 E(VDW )=376.471 E(ELEC)=-19128.067 | | E(HARM)=0.000 E(CDIH)=17.271 E(NCS )=0.000 E(NOE )=107.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.785 E(kin)=41.726 temperature=2.431 | | Etotal =111.093 grad(E)=0.216 E(BOND)=43.482 E(ANGL)=47.795 | | E(DIHE)=12.308 E(IMPR)=25.362 E(VDW )=47.768 E(ELEC)=44.887 | | E(HARM)=0.000 E(CDIH)=4.952 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 681392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3946.326 E(kin)=7219.607 temperature=420.640 | | Etotal =-11165.933 grad(E)=32.530 E(BOND)=2355.054 E(ANGL)=2063.211 | | E(DIHE)=2902.987 E(IMPR)=316.734 E(VDW )=416.508 E(ELEC)=-19347.749 | | E(HARM)=0.000 E(CDIH)=19.995 E(NCS )=0.000 E(NOE )=107.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3898.650 E(kin)=7313.854 temperature=426.132 | | Etotal =-11212.504 grad(E)=32.287 E(BOND)=2358.931 E(ANGL)=2014.351 | | E(DIHE)=2888.235 E(IMPR)=296.858 E(VDW )=393.706 E(ELEC)=-19283.949 | | E(HARM)=0.000 E(CDIH)=17.343 E(NCS )=0.000 E(NOE )=102.021 | | 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)=53.950 E(kin)=38.243 temperature=2.228 | | Etotal =49.884 grad(E)=0.165 E(BOND)=42.378 E(ANGL)=36.754 | | E(DIHE)=9.874 E(IMPR)=13.470 E(VDW )=27.017 E(ELEC)=88.229 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=10.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3745.516 E(kin)=7330.111 temperature=427.079 | | Etotal =-11075.627 grad(E)=32.443 E(BOND)=2375.156 E(ANGL)=2047.443 | | E(DIHE)=2884.976 E(IMPR)=315.463 E(VDW )=385.089 E(ELEC)=-19206.008 | | E(HARM)=0.000 E(CDIH)=17.307 E(NCS )=0.000 E(NOE )=104.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.775 E(kin)=43.198 temperature=2.517 | | Etotal =161.711 grad(E)=0.247 E(BOND)=45.897 E(ANGL)=53.969 | | E(DIHE)=11.624 E(IMPR)=27.541 E(VDW )=39.750 E(ELEC)=104.759 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=10.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4050.894 E(kin)=7301.021 temperature=425.384 | | Etotal =-11351.915 grad(E)=31.992 E(BOND)=2341.593 E(ANGL)=2037.998 | | E(DIHE)=2891.679 E(IMPR)=278.224 E(VDW )=505.932 E(ELEC)=-19508.798 | | E(HARM)=0.000 E(CDIH)=14.488 E(NCS )=0.000 E(NOE )=86.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3992.253 E(kin)=7307.811 temperature=425.780 | | Etotal =-11300.064 grad(E)=32.191 E(BOND)=2347.810 E(ANGL)=2018.176 | | E(DIHE)=2901.542 E(IMPR)=290.444 E(VDW )=434.399 E(ELEC)=-19400.173 | | E(HARM)=0.000 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=96.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.607 E(kin)=33.159 temperature=1.932 | | Etotal =46.845 grad(E)=0.210 E(BOND)=43.321 E(ANGL)=43.342 | | E(DIHE)=8.354 E(IMPR)=6.536 E(VDW )=27.631 E(ELEC)=58.280 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=7.634 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3827.762 E(kin)=7322.678 temperature=426.646 | | Etotal =-11150.439 grad(E)=32.359 E(BOND)=2366.040 E(ANGL)=2037.687 | | E(DIHE)=2890.498 E(IMPR)=307.123 E(VDW )=401.526 E(ELEC)=-19270.730 | | E(HARM)=0.000 E(CDIH)=15.404 E(NCS )=0.000 E(NOE )=102.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.710 E(kin)=41.486 temperature=2.417 | | Etotal =171.345 grad(E)=0.264 E(BOND)=46.862 E(ANGL)=52.519 | | E(DIHE)=13.203 E(IMPR)=25.671 E(VDW )=42.991 E(ELEC)=129.716 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=10.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4158.200 E(kin)=7290.860 temperature=424.792 | | Etotal =-11449.060 grad(E)=31.730 E(BOND)=2349.768 E(ANGL)=2013.281 | | E(DIHE)=2894.841 E(IMPR)=303.785 E(VDW )=450.816 E(ELEC)=-19558.085 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=83.209 | | 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)=-4124.770 E(kin)=7307.141 temperature=425.741 | | Etotal =-11431.911 grad(E)=32.077 E(BOND)=2341.999 E(ANGL)=2020.299 | | E(DIHE)=2891.785 E(IMPR)=304.437 E(VDW )=527.343 E(ELEC)=-19632.028 | | E(HARM)=0.000 E(CDIH)=15.201 E(NCS )=0.000 E(NOE )=99.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.172 E(kin)=47.759 temperature=2.783 | | Etotal =62.513 grad(E)=0.217 E(BOND)=42.280 E(ANGL)=41.020 | | E(DIHE)=9.884 E(IMPR)=13.296 E(VDW )=35.742 E(ELEC)=57.231 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=8.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3902.014 E(kin)=7318.794 temperature=426.419 | | Etotal =-11220.807 grad(E)=32.288 E(BOND)=2360.030 E(ANGL)=2033.340 | | E(DIHE)=2890.820 E(IMPR)=306.452 E(VDW )=432.980 E(ELEC)=-19361.054 | | E(HARM)=0.000 E(CDIH)=15.353 E(NCS )=0.000 E(NOE )=101.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.918 E(kin)=43.661 temperature=2.544 | | Etotal =194.554 grad(E)=0.281 E(BOND)=46.929 E(ANGL)=50.458 | | E(DIHE)=12.469 E(IMPR)=23.234 E(VDW )=68.364 E(ELEC)=194.716 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=9.862 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.03516 -0.00425 -0.01373 ang. mom. [amu A/ps] : 171353.11821 86268.24469 -563.21225 kin. ener. [Kcal/mol] : 0.49646 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4346.469 E(kin)=6968.188 temperature=405.992 | | Etotal =-11314.657 grad(E)=31.465 E(BOND)=2306.440 E(ANGL)=2069.499 | | E(DIHE)=2894.841 E(IMPR)=425.299 E(VDW )=450.816 E(ELEC)=-19558.085 | | E(HARM)=0.000 E(CDIH)=13.326 E(NCS )=0.000 E(NOE )=83.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4983.738 E(kin)=6856.888 temperature=399.507 | | Etotal =-11840.626 grad(E)=31.342 E(BOND)=2286.945 E(ANGL)=1932.266 | | E(DIHE)=2883.288 E(IMPR)=322.535 E(VDW )=492.468 E(ELEC)=-19863.732 | | E(HARM)=0.000 E(CDIH)=13.473 E(NCS )=0.000 E(NOE )=92.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4709.515 E(kin)=6942.342 temperature=404.486 | | Etotal =-11651.858 grad(E)=31.507 E(BOND)=2295.649 E(ANGL)=1958.515 | | E(DIHE)=2891.055 E(IMPR)=357.410 E(VDW )=463.311 E(ELEC)=-19735.102 | | E(HARM)=0.000 E(CDIH)=14.599 E(NCS )=0.000 E(NOE )=102.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.234 E(kin)=65.242 temperature=3.801 | | Etotal =194.692 grad(E)=0.402 E(BOND)=59.407 E(ANGL)=72.863 | | E(DIHE)=10.397 E(IMPR)=27.756 E(VDW )=20.078 E(ELEC)=94.370 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=11.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4987.630 E(kin)=6863.803 temperature=399.910 | | Etotal =-11851.433 grad(E)=31.278 E(BOND)=2273.009 E(ANGL)=1916.055 | | E(DIHE)=2903.618 E(IMPR)=327.350 E(VDW )=459.672 E(ELEC)=-19852.361 | | E(HARM)=0.000 E(CDIH)=15.409 E(NCS )=0.000 E(NOE )=105.814 | | 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)=-4990.705 E(kin)=6867.260 temperature=400.111 | | Etotal =-11857.965 grad(E)=31.156 E(BOND)=2256.106 E(ANGL)=1886.591 | | E(DIHE)=2893.854 E(IMPR)=319.010 E(VDW )=513.637 E(ELEC)=-19833.648 | | E(HARM)=0.000 E(CDIH)=12.497 E(NCS )=0.000 E(NOE )=93.989 | | 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)=16.720 E(kin)=51.238 temperature=2.985 | | Etotal =50.990 grad(E)=0.242 E(BOND)=44.292 E(ANGL)=39.575 | | E(DIHE)=12.289 E(IMPR)=9.556 E(VDW )=28.562 E(ELEC)=31.088 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=5.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4850.110 E(kin)=6904.801 temperature=402.299 | | Etotal =-11754.911 grad(E)=31.331 E(BOND)=2275.877 E(ANGL)=1922.553 | | E(DIHE)=2892.454 E(IMPR)=338.210 E(VDW )=488.474 E(ELEC)=-19784.375 | | E(HARM)=0.000 E(CDIH)=13.548 E(NCS )=0.000 E(NOE )=98.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.911 E(kin)=69.644 temperature=4.058 | | Etotal =175.706 grad(E)=0.376 E(BOND)=56.004 E(ANGL)=68.781 | | E(DIHE)=11.468 E(IMPR)=28.275 E(VDW )=35.251 E(ELEC)=85.813 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=10.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5042.473 E(kin)=6873.014 temperature=400.447 | | Etotal =-11915.487 grad(E)=31.096 E(BOND)=2250.179 E(ANGL)=1885.390 | | E(DIHE)=2878.907 E(IMPR)=327.053 E(VDW )=448.875 E(ELEC)=-19831.023 | | E(HARM)=0.000 E(CDIH)=16.979 E(NCS )=0.000 E(NOE )=108.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5027.921 E(kin)=6871.284 temperature=400.346 | | Etotal =-11899.205 grad(E)=31.111 E(BOND)=2242.735 E(ANGL)=1890.535 | | E(DIHE)=2895.330 E(IMPR)=316.356 E(VDW )=446.780 E(ELEC)=-19805.182 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=101.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.839 E(kin)=37.868 temperature=2.206 | | Etotal =37.028 grad(E)=0.144 E(BOND)=35.530 E(ANGL)=26.037 | | E(DIHE)=9.402 E(IMPR)=10.681 E(VDW )=13.856 E(ELEC)=29.519 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=10.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4909.380 E(kin)=6893.629 temperature=401.648 | | Etotal =-11803.009 grad(E)=31.258 E(BOND)=2264.830 E(ANGL)=1911.881 | | E(DIHE)=2893.413 E(IMPR)=330.925 E(VDW )=474.576 E(ELEC)=-19791.311 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=99.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.928 E(kin)=62.938 temperature=3.667 | | Etotal =160.205 grad(E)=0.334 E(BOND)=52.496 E(ANGL)=60.064 | | E(DIHE)=10.908 E(IMPR)=26.022 E(VDW )=35.759 E(ELEC)=72.773 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=10.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4998.227 E(kin)=6867.508 temperature=400.126 | | Etotal =-11865.736 grad(E)=30.961 E(BOND)=2200.563 E(ANGL)=1929.399 | | E(DIHE)=2874.262 E(IMPR)=329.140 E(VDW )=474.031 E(ELEC)=-19779.413 | | E(HARM)=0.000 E(CDIH)=16.295 E(NCS )=0.000 E(NOE )=89.987 | | 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)=-5052.858 E(kin)=6859.950 temperature=399.686 | | Etotal =-11912.807 grad(E)=31.046 E(BOND)=2240.151 E(ANGL)=1889.682 | | E(DIHE)=2869.201 E(IMPR)=324.351 E(VDW )=466.813 E(ELEC)=-19817.131 | | E(HARM)=0.000 E(CDIH)=15.516 E(NCS )=0.000 E(NOE )=98.611 | | 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)=39.012 E(kin)=38.417 temperature=2.238 | | Etotal =54.569 grad(E)=0.115 E(BOND)=32.648 E(ANGL)=20.978 | | E(DIHE)=8.493 E(IMPR)=9.707 E(VDW )=27.461 E(ELEC)=32.492 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=7.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4945.250 E(kin)=6885.209 temperature=401.157 | | Etotal =-11830.459 grad(E)=31.205 E(BOND)=2258.660 E(ANGL)=1906.331 | | E(DIHE)=2887.360 E(IMPR)=329.282 E(VDW )=472.635 E(ELEC)=-19797.766 | | E(HARM)=0.000 E(CDIH)=13.913 E(NCS )=0.000 E(NOE )=99.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.687 E(kin)=59.603 temperature=3.473 | | Etotal =149.178 grad(E)=0.309 E(BOND)=49.472 E(ANGL)=53.928 | | E(DIHE)=14.737 E(IMPR)=23.228 E(VDW )=34.042 E(ELEC)=66.037 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=9.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.02377 -0.03157 0.00453 ang. mom. [amu A/ps] :-173023.15235 39760.66315-213758.07886 kin. ener. [Kcal/mol] : 0.54423 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5188.245 E(kin)=6529.841 temperature=380.452 | | Etotal =-11718.085 grad(E)=30.827 E(BOND)=2164.465 E(ANGL)=1981.492 | | E(DIHE)=2874.262 E(IMPR)=460.796 E(VDW )=474.031 E(ELEC)=-19779.413 | | E(HARM)=0.000 E(CDIH)=16.295 E(NCS )=0.000 E(NOE )=89.987 | | 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 693150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5841.397 E(kin)=6487.166 temperature=377.966 | | Etotal =-12328.563 grad(E)=29.668 E(BOND)=2165.370 E(ANGL)=1760.236 | | E(DIHE)=2887.071 E(IMPR)=320.960 E(VDW )=468.152 E(ELEC)=-20041.546 | | E(HARM)=0.000 E(CDIH)=14.795 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5576.403 E(kin)=6515.428 temperature=379.612 | | Etotal =-12091.832 grad(E)=30.320 E(BOND)=2187.262 E(ANGL)=1829.342 | | E(DIHE)=2882.705 E(IMPR)=348.701 E(VDW )=432.978 E(ELEC)=-19885.210 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=96.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=189.971 E(kin)=48.530 temperature=2.828 | | Etotal =166.946 grad(E)=0.312 E(BOND)=39.179 E(ANGL)=47.796 | | E(DIHE)=8.223 E(IMPR)=29.090 E(VDW )=17.968 E(ELEC)=79.782 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=7.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5980.376 E(kin)=6443.802 temperature=375.439 | | Etotal =-12424.178 grad(E)=29.536 E(BOND)=2185.699 E(ANGL)=1723.560 | | E(DIHE)=2899.902 E(IMPR)=335.168 E(VDW )=601.395 E(ELEC)=-20286.533 | | E(HARM)=0.000 E(CDIH)=18.216 E(NCS )=0.000 E(NOE )=98.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5912.753 E(kin)=6452.022 temperature=375.918 | | Etotal =-12364.774 grad(E)=29.895 E(BOND)=2154.915 E(ANGL)=1776.540 | | E(DIHE)=2894.615 E(IMPR)=325.802 E(VDW )=539.162 E(ELEC)=-20165.184 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=96.431 | | 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)=46.498 E(kin)=40.070 temperature=2.335 | | Etotal =58.407 grad(E)=0.227 E(BOND)=34.872 E(ANGL)=24.198 | | E(DIHE)=7.940 E(IMPR)=8.029 E(VDW )=59.297 E(ELEC)=90.767 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=5.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5744.578 E(kin)=6483.725 temperature=377.765 | | Etotal =-12228.303 grad(E)=30.107 E(BOND)=2171.088 E(ANGL)=1802.941 | | E(DIHE)=2888.660 E(IMPR)=337.251 E(VDW )=486.070 E(ELEC)=-20025.197 | | E(HARM)=0.000 E(CDIH)=14.171 E(NCS )=0.000 E(NOE )=96.713 | | 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 100 steps ----------------------- | E(kin)+E(total)=217.735 E(kin)=54.640 temperature=3.184 | | Etotal =185.110 grad(E)=0.346 E(BOND)=40.461 E(ANGL)=46.173 | | E(DIHE)=10.039 E(IMPR)=24.216 E(VDW )=68.835 E(ELEC)=164.007 | | E(HARM)=0.000 E(CDIH)=3.702 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 | ------------------------------------------------------------------------------- NBONDS: found 696205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6076.433 E(kin)=6446.583 temperature=375.601 | | Etotal =-12523.015 grad(E)=29.480 E(BOND)=2169.537 E(ANGL)=1765.492 | | E(DIHE)=2882.743 E(IMPR)=301.305 E(VDW )=583.701 E(ELEC)=-20333.755 | | E(HARM)=0.000 E(CDIH)=18.553 E(NCS )=0.000 E(NOE )=89.410 | | 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)=-6041.468 E(kin)=6447.952 temperature=375.681 | | Etotal =-12489.420 grad(E)=29.735 E(BOND)=2144.536 E(ANGL)=1747.660 | | E(DIHE)=2883.445 E(IMPR)=314.044 E(VDW )=612.579 E(ELEC)=-20298.551 | | E(HARM)=0.000 E(CDIH)=13.546 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.670 E(kin)=35.239 temperature=2.053 | | Etotal =51.994 grad(E)=0.212 E(BOND)=33.907 E(ANGL)=40.311 | | E(DIHE)=8.390 E(IMPR)=15.517 E(VDW )=27.625 E(ELEC)=31.662 | | E(HARM)=0.000 E(CDIH)=2.928 E(NCS )=0.000 E(NOE )=4.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5843.541 E(kin)=6471.801 temperature=377.071 | | Etotal =-12315.342 grad(E)=29.983 E(BOND)=2162.237 E(ANGL)=1784.514 | | E(DIHE)=2886.921 E(IMPR)=329.516 E(VDW )=528.239 E(ELEC)=-20116.315 | | E(HARM)=0.000 E(CDIH)=13.962 E(NCS )=0.000 E(NOE )=95.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.790 E(kin)=51.852 temperature=3.021 | | Etotal =197.222 grad(E)=0.354 E(BOND)=40.390 E(ANGL)=51.401 | | E(DIHE)=9.834 E(IMPR)=24.308 E(VDW )=83.485 E(ELEC)=186.739 | | E(HARM)=0.000 E(CDIH)=3.476 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 698401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6171.984 E(kin)=6444.131 temperature=375.458 | | Etotal =-12616.114 grad(E)=29.481 E(BOND)=2136.830 E(ANGL)=1752.713 | | E(DIHE)=2927.055 E(IMPR)=338.870 E(VDW )=595.913 E(ELEC)=-20468.346 | | E(HARM)=0.000 E(CDIH)=14.889 E(NCS )=0.000 E(NOE )=85.962 | | 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)=-6141.977 E(kin)=6448.275 temperature=375.700 | | Etotal =-12590.252 grad(E)=29.594 E(BOND)=2131.852 E(ANGL)=1770.370 | | E(DIHE)=2892.275 E(IMPR)=343.831 E(VDW )=597.794 E(ELEC)=-20438.579 | | E(HARM)=0.000 E(CDIH)=14.738 E(NCS )=0.000 E(NOE )=97.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.353 E(kin)=37.002 temperature=2.156 | | Etotal =42.909 grad(E)=0.202 E(BOND)=37.387 E(ANGL)=29.835 | | E(DIHE)=16.513 E(IMPR)=15.128 E(VDW )=15.110 E(ELEC)=47.130 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=7.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5918.150 E(kin)=6465.919 temperature=376.728 | | Etotal =-12384.069 grad(E)=29.886 E(BOND)=2154.641 E(ANGL)=1780.978 | | E(DIHE)=2888.260 E(IMPR)=333.094 E(VDW )=545.628 E(ELEC)=-20196.881 | | E(HARM)=0.000 E(CDIH)=14.156 E(NCS )=0.000 E(NOE )=96.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=236.491 E(kin)=49.624 temperature=2.891 | | Etotal =209.292 grad(E)=0.364 E(BOND)=41.786 E(ANGL)=47.346 | | E(DIHE)=12.086 E(IMPR)=23.212 E(VDW )=78.686 E(ELEC)=214.899 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=6.335 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.01125 -0.00134 0.04569 ang. mom. [amu A/ps] : 26724.08286-296747.92221 85745.39070 kin. ener. [Kcal/mol] : 0.76243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6471.901 E(kin)=5993.241 temperature=349.188 | | Etotal =-12465.142 grad(E)=29.425 E(BOND)=2102.654 E(ANGL)=1802.314 | | E(DIHE)=2927.055 E(IMPR)=474.418 E(VDW )=595.913 E(ELEC)=-20468.346 | | E(HARM)=0.000 E(CDIH)=14.889 E(NCS )=0.000 E(NOE )=85.962 | | 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 701327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6970.952 E(kin)=6059.803 temperature=353.066 | | Etotal =-13030.755 grad(E)=28.796 E(BOND)=2048.695 E(ANGL)=1654.132 | | E(DIHE)=2892.214 E(IMPR)=303.362 E(VDW )=605.983 E(ELEC)=-20645.530 | | E(HARM)=0.000 E(CDIH)=14.757 E(NCS )=0.000 E(NOE )=95.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6776.667 E(kin)=6070.058 temperature=353.664 | | Etotal =-12846.725 grad(E)=29.113 E(BOND)=2075.245 E(ANGL)=1692.668 | | E(DIHE)=2896.469 E(IMPR)=344.722 E(VDW )=581.652 E(ELEC)=-20545.338 | | E(HARM)=0.000 E(CDIH)=14.397 E(NCS )=0.000 E(NOE )=93.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.161 E(kin)=46.354 temperature=2.701 | | Etotal =156.648 grad(E)=0.268 E(BOND)=42.178 E(ANGL)=38.136 | | E(DIHE)=8.772 E(IMPR)=42.120 E(VDW )=41.857 E(ELEC)=43.038 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=4.441 | | 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 702540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7062.275 E(kin)=6020.649 temperature=350.785 | | Etotal =-13082.925 grad(E)=28.848 E(BOND)=2043.135 E(ANGL)=1622.968 | | E(DIHE)=2895.578 E(IMPR)=332.331 E(VDW )=685.165 E(ELEC)=-20767.880 | | E(HARM)=0.000 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=93.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7040.863 E(kin)=6017.380 temperature=350.594 | | Etotal =-13058.243 grad(E)=28.842 E(BOND)=2049.851 E(ANGL)=1644.695 | | E(DIHE)=2885.712 E(IMPR)=315.693 E(VDW )=660.541 E(ELEC)=-20718.638 | | E(HARM)=0.000 E(CDIH)=11.149 E(NCS )=0.000 E(NOE )=92.754 | | 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)=31.646 E(kin)=27.350 temperature=1.593 | | Etotal =35.232 grad(E)=0.160 E(BOND)=24.258 E(ANGL)=34.330 | | E(DIHE)=5.489 E(IMPR)=12.254 E(VDW )=25.217 E(ELEC)=39.328 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=6.637 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6908.765 E(kin)=6043.719 temperature=352.129 | | Etotal =-12952.484 grad(E)=28.978 E(BOND)=2062.548 E(ANGL)=1668.681 | | E(DIHE)=2891.091 E(IMPR)=330.207 E(VDW )=621.097 E(ELEC)=-20631.988 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=93.107 | | 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)=182.459 E(kin)=46.283 temperature=2.697 | | Etotal =155.161 grad(E)=0.259 E(BOND)=36.673 E(ANGL)=43.495 | | E(DIHE)=9.081 E(IMPR)=34.246 E(VDW )=52.439 E(ELEC)=95.957 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=5.658 | | 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 704767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7170.983 E(kin)=5950.312 temperature=346.687 | | Etotal =-13121.294 grad(E)=29.237 E(BOND)=2065.661 E(ANGL)=1632.842 | | E(DIHE)=2878.260 E(IMPR)=298.128 E(VDW )=660.107 E(ELEC)=-20783.938 | | E(HARM)=0.000 E(CDIH)=11.645 E(NCS )=0.000 E(NOE )=116.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7127.254 E(kin)=6020.068 temperature=350.751 | | Etotal =-13147.322 grad(E)=28.782 E(BOND)=2047.845 E(ANGL)=1623.851 | | E(DIHE)=2881.287 E(IMPR)=326.305 E(VDW )=659.368 E(ELEC)=-20793.426 | | E(HARM)=0.000 E(CDIH)=12.392 E(NCS )=0.000 E(NOE )=95.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.447 E(kin)=28.918 temperature=1.685 | | Etotal =39.753 grad(E)=0.138 E(BOND)=28.545 E(ANGL)=26.447 | | E(DIHE)=9.454 E(IMPR)=13.460 E(VDW )=33.712 E(ELEC)=38.837 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=8.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6981.595 E(kin)=6035.835 temperature=351.670 | | Etotal =-13017.430 grad(E)=28.912 E(BOND)=2057.647 E(ANGL)=1653.738 | | E(DIHE)=2887.823 E(IMPR)=328.907 E(VDW )=633.854 E(ELEC)=-20685.801 | | E(HARM)=0.000 E(CDIH)=12.646 E(NCS )=0.000 E(NOE )=93.757 | | 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)=182.203 E(kin)=42.791 temperature=2.493 | | Etotal =158.154 grad(E)=0.244 E(BOND)=34.875 E(ANGL)=44.057 | | E(DIHE)=10.302 E(IMPR)=29.080 E(VDW )=50.374 E(ELEC)=111.503 | | E(HARM)=0.000 E(CDIH)=3.026 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 707112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7163.253 E(kin)=5938.790 temperature=346.015 | | Etotal =-13102.043 grad(E)=28.782 E(BOND)=2055.162 E(ANGL)=1663.828 | | E(DIHE)=2887.376 E(IMPR)=348.156 E(VDW )=725.898 E(ELEC)=-20896.920 | | E(HARM)=0.000 E(CDIH)=9.478 E(NCS )=0.000 E(NOE )=104.979 | | 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)=-7177.948 E(kin)=6004.782 temperature=349.860 | | Etotal =-13182.730 grad(E)=28.713 E(BOND)=2044.654 E(ANGL)=1607.114 | | E(DIHE)=2878.765 E(IMPR)=314.824 E(VDW )=670.552 E(ELEC)=-20812.821 | | E(HARM)=0.000 E(CDIH)=12.452 E(NCS )=0.000 E(NOE )=101.730 | | 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)=25.076 E(kin)=36.200 temperature=2.109 | | Etotal =42.190 grad(E)=0.165 E(BOND)=28.524 E(ANGL)=32.605 | | E(DIHE)=6.343 E(IMPR)=14.382 E(VDW )=25.174 E(ELEC)=39.077 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=7.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7030.683 E(kin)=6028.072 temperature=351.217 | | Etotal =-13058.755 grad(E)=28.863 E(BOND)=2054.399 E(ANGL)=1642.082 | | E(DIHE)=2885.558 E(IMPR)=325.386 E(VDW )=643.028 E(ELEC)=-20717.556 | | E(HARM)=0.000 E(CDIH)=12.597 E(NCS )=0.000 E(NOE )=95.750 | | 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)=179.680 E(kin)=43.379 temperature=2.527 | | Etotal =155.974 grad(E)=0.243 E(BOND)=33.871 E(ANGL)=46.142 | | E(DIHE)=10.249 E(IMPR)=26.891 E(VDW )=48.105 E(ELEC)=112.834 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=7.747 | | 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] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.04956 -0.01408 -0.00607 ang. mom. [amu A/ps] : 147333.89539 116791.85728 30246.45108 kin. ener. [Kcal/mol] : 0.92605 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7367.045 E(kin)=5579.796 temperature=325.099 | | Etotal =-12946.841 grad(E)=28.864 E(BOND)=2023.606 E(ANGL)=1711.323 | | E(DIHE)=2887.376 E(IMPR)=487.419 E(VDW )=725.898 E(ELEC)=-20896.920 | | E(HARM)=0.000 E(CDIH)=9.478 E(NCS )=0.000 E(NOE )=104.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7978.039 E(kin)=5549.389 temperature=323.328 | | Etotal =-13527.428 grad(E)=28.013 E(BOND)=1965.302 E(ANGL)=1580.696 | | E(DIHE)=2902.590 E(IMPR)=288.662 E(VDW )=584.344 E(ELEC)=-20966.541 | | E(HARM)=0.000 E(CDIH)=10.675 E(NCS )=0.000 E(NOE )=106.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7718.256 E(kin)=5652.709 temperature=329.347 | | Etotal =-13370.965 grad(E)=28.130 E(BOND)=1986.917 E(ANGL)=1582.091 | | E(DIHE)=2893.453 E(IMPR)=330.841 E(VDW )=608.809 E(ELEC)=-20881.771 | | E(HARM)=0.000 E(CDIH)=11.988 E(NCS )=0.000 E(NOE )=96.707 | | 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)=185.822 E(kin)=44.885 temperature=2.615 | | Etotal =167.237 grad(E)=0.311 E(BOND)=34.830 E(ANGL)=52.892 | | E(DIHE)=4.882 E(IMPR)=38.229 E(VDW )=37.295 E(ELEC)=45.953 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=9.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 709966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8138.405 E(kin)=5604.364 temperature=326.531 | | Etotal =-13742.769 grad(E)=27.496 E(BOND)=1978.683 E(ANGL)=1492.357 | | E(DIHE)=2913.961 E(IMPR)=314.771 E(VDW )=745.869 E(ELEC)=-21279.418 | | E(HARM)=0.000 E(CDIH)=11.039 E(NCS )=0.000 E(NOE )=79.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8051.496 E(kin)=5598.276 temperature=326.176 | | Etotal =-13649.772 grad(E)=27.750 E(BOND)=1951.454 E(ANGL)=1535.769 | | E(DIHE)=2910.268 E(IMPR)=295.894 E(VDW )=674.058 E(ELEC)=-21116.577 | | E(HARM)=0.000 E(CDIH)=10.612 E(NCS )=0.000 E(NOE )=88.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.611 E(kin)=43.160 temperature=2.515 | | Etotal =79.850 grad(E)=0.377 E(BOND)=26.130 E(ANGL)=36.850 | | E(DIHE)=5.561 E(IMPR)=14.696 E(VDW )=52.266 E(ELEC)=121.120 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=7.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7884.876 E(kin)=5625.493 temperature=327.762 | | Etotal =-13510.368 grad(E)=27.940 E(BOND)=1969.185 E(ANGL)=1558.930 | | E(DIHE)=2901.860 E(IMPR)=313.368 E(VDW )=641.434 E(ELEC)=-20999.174 | | E(HARM)=0.000 E(CDIH)=11.300 E(NCS )=0.000 E(NOE )=92.729 | | 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 100 steps ----------------------- | E(kin)+E(total)=217.209 E(kin)=51.764 temperature=3.016 | | Etotal =191.326 grad(E)=0.394 E(BOND)=35.530 E(ANGL)=51.129 | | E(DIHE)=9.903 E(IMPR)=33.824 E(VDW )=55.908 E(ELEC)=148.910 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=9.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8187.745 E(kin)=5606.830 temperature=326.674 | | Etotal =-13794.575 grad(E)=27.188 E(BOND)=1961.843 E(ANGL)=1488.174 | | E(DIHE)=2890.626 E(IMPR)=327.487 E(VDW )=779.518 E(ELEC)=-21353.135 | | E(HARM)=0.000 E(CDIH)=13.938 E(NCS )=0.000 E(NOE )=96.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8196.779 E(kin)=5583.463 temperature=325.313 | | Etotal =-13780.242 grad(E)=27.588 E(BOND)=1940.582 E(ANGL)=1514.875 | | E(DIHE)=2893.578 E(IMPR)=302.709 E(VDW )=819.459 E(ELEC)=-21353.576 | | E(HARM)=0.000 E(CDIH)=10.180 E(NCS )=0.000 E(NOE )=91.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.148 E(kin)=44.859 temperature=2.614 | | Etotal =51.416 grad(E)=0.438 E(BOND)=33.504 E(ANGL)=34.220 | | E(DIHE)=5.451 E(IMPR)=11.620 E(VDW )=34.750 E(ELEC)=55.432 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=8.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7988.843 E(kin)=5611.483 temperature=326.945 | | Etotal =-13600.326 grad(E)=27.823 E(BOND)=1959.651 E(ANGL)=1544.245 | | E(DIHE)=2899.100 E(IMPR)=309.815 E(VDW )=700.776 E(ELEC)=-21117.308 | | E(HARM)=0.000 E(CDIH)=10.927 E(NCS )=0.000 E(NOE )=92.470 | | 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 150 steps ----------------------- | E(kin)+E(total)=230.987 E(kin)=53.382 temperature=3.110 | | Etotal =203.641 grad(E)=0.442 E(BOND)=37.384 E(ANGL)=50.640 | | E(DIHE)=9.515 E(IMPR)=28.861 E(VDW )=97.618 E(ELEC)=209.089 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=9.185 | | 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 713665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8265.590 E(kin)=5588.731 temperature=325.620 | | Etotal =-13854.321 grad(E)=27.151 E(BOND)=1947.929 E(ANGL)=1526.854 | | E(DIHE)=2887.425 E(IMPR)=331.375 E(VDW )=835.845 E(ELEC)=-21493.140 | | E(HARM)=0.000 E(CDIH)=14.197 E(NCS )=0.000 E(NOE )=95.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8260.698 E(kin)=5587.507 temperature=325.548 | | Etotal =-13848.205 grad(E)=27.445 E(BOND)=1928.911 E(ANGL)=1520.713 | | E(DIHE)=2886.875 E(IMPR)=314.709 E(VDW )=792.550 E(ELEC)=-21402.542 | | E(HARM)=0.000 E(CDIH)=14.629 E(NCS )=0.000 E(NOE )=95.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.191 E(kin)=40.368 temperature=2.352 | | Etotal =42.214 grad(E)=0.334 E(BOND)=29.085 E(ANGL)=38.838 | | E(DIHE)=6.161 E(IMPR)=11.095 E(VDW )=22.512 E(ELEC)=37.741 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=8.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8056.807 E(kin)=5605.489 temperature=326.596 | | Etotal =-13662.296 grad(E)=27.728 E(BOND)=1951.966 E(ANGL)=1538.362 | | E(DIHE)=2896.043 E(IMPR)=311.038 E(VDW )=723.719 E(ELEC)=-21188.616 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=93.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=232.664 E(kin)=51.502 temperature=3.001 | | Etotal =207.530 grad(E)=0.448 E(BOND)=37.905 E(ANGL)=49.033 | | E(DIHE)=10.267 E(IMPR)=25.690 E(VDW )=94.089 E(ELEC)=219.999 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=9.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.02860 0.00153 -0.01355 ang. mom. [amu A/ps] : -57477.77206-174478.04378 -70791.62250 kin. ener. [Kcal/mol] : 0.34535 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8577.697 E(kin)=5132.650 temperature=299.047 | | Etotal =-13710.347 grad(E)=27.326 E(BOND)=1916.868 E(ANGL)=1572.132 | | E(DIHE)=2887.425 E(IMPR)=461.133 E(VDW )=835.845 E(ELEC)=-21493.140 | | E(HARM)=0.000 E(CDIH)=14.197 E(NCS )=0.000 E(NOE )=95.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9011.568 E(kin)=5209.732 temperature=303.538 | | Etotal =-14221.300 grad(E)=26.507 E(BOND)=1828.579 E(ANGL)=1431.714 | | E(DIHE)=2902.101 E(IMPR)=302.563 E(VDW )=722.619 E(ELEC)=-21517.415 | | E(HARM)=0.000 E(CDIH)=9.604 E(NCS )=0.000 E(NOE )=98.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8874.828 E(kin)=5203.506 temperature=303.175 | | Etotal =-14078.334 grad(E)=27.030 E(BOND)=1876.604 E(ANGL)=1482.928 | | E(DIHE)=2888.106 E(IMPR)=322.516 E(VDW )=711.134 E(ELEC)=-21463.083 | | E(HARM)=0.000 E(CDIH)=12.958 E(NCS )=0.000 E(NOE )=90.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.952 E(kin)=58.723 temperature=3.421 | | Etotal =126.966 grad(E)=0.259 E(BOND)=47.691 E(ANGL)=39.509 | | E(DIHE)=8.839 E(IMPR)=30.544 E(VDW )=44.061 E(ELEC)=36.023 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9211.416 E(kin)=5183.718 temperature=302.022 | | Etotal =-14395.134 grad(E)=26.517 E(BOND)=1828.438 E(ANGL)=1395.810 | | E(DIHE)=2903.590 E(IMPR)=306.379 E(VDW )=853.439 E(ELEC)=-21782.116 | | E(HARM)=0.000 E(CDIH)=11.169 E(NCS )=0.000 E(NOE )=88.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9120.217 E(kin)=5173.432 temperature=301.423 | | Etotal =-14293.649 grad(E)=26.760 E(BOND)=1852.879 E(ANGL)=1417.180 | | E(DIHE)=2893.066 E(IMPR)=305.400 E(VDW )=850.468 E(ELEC)=-21720.389 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=96.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.640 E(kin)=34.567 temperature=2.014 | | Etotal =57.530 grad(E)=0.265 E(BOND)=30.322 E(ANGL)=29.149 | | E(DIHE)=5.776 E(IMPR)=10.179 E(VDW )=48.826 E(ELEC)=71.458 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=7.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8997.523 E(kin)=5188.469 temperature=302.299 | | Etotal =-14185.992 grad(E)=26.895 E(BOND)=1864.741 E(ANGL)=1450.054 | | E(DIHE)=2890.586 E(IMPR)=313.958 E(VDW )=780.801 E(ELEC)=-21591.736 | | E(HARM)=0.000 E(CDIH)=12.016 E(NCS )=0.000 E(NOE )=93.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.976 E(kin)=50.475 temperature=2.941 | | Etotal =145.963 grad(E)=0.295 E(BOND)=41.685 E(ANGL)=47.812 | | E(DIHE)=7.867 E(IMPR)=24.321 E(VDW )=83.763 E(ELEC)=140.548 | | E(HARM)=0.000 E(CDIH)=3.433 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 | ------------------------------------------------------------------------------- NBONDS: found 717579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9201.821 E(kin)=5183.418 temperature=302.005 | | Etotal =-14385.238 grad(E)=26.706 E(BOND)=1844.261 E(ANGL)=1390.674 | | E(DIHE)=2884.533 E(IMPR)=297.414 E(VDW )=818.042 E(ELEC)=-21719.989 | | E(HARM)=0.000 E(CDIH)=12.462 E(NCS )=0.000 E(NOE )=87.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9211.351 E(kin)=5148.852 temperature=299.991 | | Etotal =-14360.204 grad(E)=26.621 E(BOND)=1827.189 E(ANGL)=1406.963 | | E(DIHE)=2906.630 E(IMPR)=294.505 E(VDW )=848.879 E(ELEC)=-21748.713 | | E(HARM)=0.000 E(CDIH)=11.589 E(NCS )=0.000 E(NOE )=92.753 | | 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)=9.754 E(kin)=32.470 temperature=1.892 | | Etotal =31.848 grad(E)=0.195 E(BOND)=34.403 E(ANGL)=28.419 | | E(DIHE)=11.489 E(IMPR)=11.360 E(VDW )=27.705 E(ELEC)=31.707 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=3.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9068.799 E(kin)=5175.263 temperature=301.530 | | Etotal =-14244.062 grad(E)=26.804 E(BOND)=1852.224 E(ANGL)=1435.690 | | E(DIHE)=2895.934 E(IMPR)=307.473 E(VDW )=803.494 E(ELEC)=-21644.062 | | E(HARM)=0.000 E(CDIH)=11.874 E(NCS )=0.000 E(NOE )=93.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.645 E(kin)=48.977 temperature=2.854 | | Etotal =145.897 grad(E)=0.295 E(BOND)=43.201 E(ANGL)=46.966 | | E(DIHE)=11.936 E(IMPR)=22.835 E(VDW )=77.222 E(ELEC)=137.768 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=5.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9195.044 E(kin)=5172.883 temperature=301.391 | | Etotal =-14367.928 grad(E)=26.795 E(BOND)=1861.415 E(ANGL)=1443.815 | | E(DIHE)=2872.782 E(IMPR)=289.573 E(VDW )=836.419 E(ELEC)=-21780.708 | | E(HARM)=0.000 E(CDIH)=16.082 E(NCS )=0.000 E(NOE )=92.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9221.896 E(kin)=5148.083 temperature=299.946 | | Etotal =-14369.979 grad(E)=26.583 E(BOND)=1832.387 E(ANGL)=1422.670 | | E(DIHE)=2889.865 E(IMPR)=295.329 E(VDW )=805.774 E(ELEC)=-21715.231 | | E(HARM)=0.000 E(CDIH)=12.157 E(NCS )=0.000 E(NOE )=87.069 | | 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)=17.096 E(kin)=35.850 temperature=2.089 | | Etotal =38.089 grad(E)=0.237 E(BOND)=35.927 E(ANGL)=27.527 | | E(DIHE)=5.274 E(IMPR)=11.277 E(VDW )=15.026 E(ELEC)=33.025 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=3.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9107.073 E(kin)=5168.468 temperature=301.134 | | Etotal =-14275.542 grad(E)=26.749 E(BOND)=1847.265 E(ANGL)=1432.435 | | E(DIHE)=2894.417 E(IMPR)=304.437 E(VDW )=804.064 E(ELEC)=-21661.854 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=91.750 | | 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)=161.408 E(kin)=47.527 temperature=2.769 | | Etotal =138.924 grad(E)=0.297 E(BOND)=42.382 E(ANGL)=43.308 | | E(DIHE)=10.987 E(IMPR)=21.226 E(VDW )=67.304 E(ELEC)=124.328 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=6.087 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.01906 0.01570 0.01036 ang. mom. [amu A/ps] : -96930.99501-272085.47444 -89628.33001 kin. ener. [Kcal/mol] : 0.24672 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9581.510 E(kin)=4679.111 temperature=272.622 | | Etotal =-14260.621 grad(E)=26.998 E(BOND)=1832.822 E(ANGL)=1486.713 | | E(DIHE)=2872.782 E(IMPR)=382.575 E(VDW )=836.419 E(ELEC)=-21780.708 | | E(HARM)=0.000 E(CDIH)=16.082 E(NCS )=0.000 E(NOE )=92.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10113.124 E(kin)=4825.413 temperature=281.146 | | Etotal =-14938.537 grad(E)=25.858 E(BOND)=1764.949 E(ANGL)=1269.199 | | E(DIHE)=2901.511 E(IMPR)=281.430 E(VDW )=862.938 E(ELEC)=-22121.208 | | E(HARM)=0.000 E(CDIH)=13.734 E(NCS )=0.000 E(NOE )=88.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9885.166 E(kin)=4788.193 temperature=278.977 | | Etotal =-14673.359 grad(E)=26.266 E(BOND)=1768.956 E(ANGL)=1351.410 | | E(DIHE)=2897.150 E(IMPR)=288.639 E(VDW )=803.536 E(ELEC)=-21881.398 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=87.491 | | 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 50 steps ----------------------- | E(kin)+E(total)=168.042 E(kin)=36.001 temperature=2.098 | | Etotal =155.016 grad(E)=0.265 E(BOND)=36.957 E(ANGL)=48.000 | | E(DIHE)=9.793 E(IMPR)=20.709 E(VDW )=42.918 E(ELEC)=107.245 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=4.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10247.988 E(kin)=4724.766 temperature=275.282 | | Etotal =-14972.754 grad(E)=25.643 E(BOND)=1743.181 E(ANGL)=1301.060 | | E(DIHE)=2900.567 E(IMPR)=259.065 E(VDW )=938.889 E(ELEC)=-22211.037 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=89.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10232.568 E(kin)=4733.316 temperature=275.780 | | Etotal =-14965.884 grad(E)=25.762 E(BOND)=1728.759 E(ANGL)=1330.831 | | E(DIHE)=2906.151 E(IMPR)=273.995 E(VDW )=901.875 E(ELEC)=-22204.687 | | E(HARM)=0.000 E(CDIH)=9.359 E(NCS )=0.000 E(NOE )=87.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.792 E(kin)=37.286 temperature=2.172 | | Etotal =31.399 grad(E)=0.188 E(BOND)=28.245 E(ANGL)=18.965 | | E(DIHE)=11.389 E(IMPR)=10.585 E(VDW )=19.675 E(ELEC)=37.830 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=5.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10058.867 E(kin)=4760.754 temperature=277.379 | | Etotal =-14819.621 grad(E)=26.014 E(BOND)=1748.857 E(ANGL)=1341.121 | | E(DIHE)=2901.651 E(IMPR)=281.317 E(VDW )=852.706 E(ELEC)=-22043.043 | | E(HARM)=0.000 E(CDIH)=10.108 E(NCS )=0.000 E(NOE )=87.662 | | 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)=211.728 E(kin)=45.782 temperature=2.667 | | Etotal =184.122 grad(E)=0.341 E(BOND)=38.546 E(ANGL)=37.917 | | E(DIHE)=11.535 E(IMPR)=18.002 E(VDW )=59.432 E(ELEC)=180.541 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10279.798 E(kin)=4732.316 temperature=275.722 | | Etotal =-15012.114 grad(E)=25.571 E(BOND)=1755.081 E(ANGL)=1287.542 | | E(DIHE)=2882.495 E(IMPR)=273.223 E(VDW )=914.097 E(ELEC)=-22223.647 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=88.559 | | 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)=-10268.102 E(kin)=4724.679 temperature=275.277 | | Etotal =-14992.782 grad(E)=25.702 E(BOND)=1730.931 E(ANGL)=1317.419 | | E(DIHE)=2883.952 E(IMPR)=262.101 E(VDW )=929.891 E(ELEC)=-22224.188 | | E(HARM)=0.000 E(CDIH)=11.286 E(NCS )=0.000 E(NOE )=95.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.587 E(kin)=25.248 temperature=1.471 | | Etotal =26.793 grad(E)=0.171 E(BOND)=23.060 E(ANGL)=20.317 | | E(DIHE)=7.218 E(IMPR)=10.925 E(VDW )=15.117 E(ELEC)=25.301 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=6.664 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10128.612 E(kin)=4748.729 temperature=276.678 | | Etotal =-14877.341 grad(E)=25.910 E(BOND)=1742.882 E(ANGL)=1333.220 | | E(DIHE)=2895.751 E(IMPR)=274.912 E(VDW )=878.434 E(ELEC)=-22103.425 | | E(HARM)=0.000 E(CDIH)=10.500 E(NCS )=0.000 E(NOE )=90.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.189 E(kin)=43.578 temperature=2.539 | | Etotal =171.764 grad(E)=0.330 E(BOND)=35.202 E(ANGL)=34.941 | | E(DIHE)=13.254 E(IMPR)=18.382 E(VDW )=61.277 E(ELEC)=170.984 | | E(HARM)=0.000 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=6.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10306.704 E(kin)=4760.310 temperature=277.353 | | Etotal =-15067.014 grad(E)=25.464 E(BOND)=1744.352 E(ANGL)=1309.356 | | E(DIHE)=2892.568 E(IMPR)=281.868 E(VDW )=976.648 E(ELEC)=-22373.809 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=95.618 | | 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)=-10294.249 E(kin)=4723.688 temperature=275.219 | | Etotal =-15017.937 grad(E)=25.646 E(BOND)=1733.717 E(ANGL)=1343.804 | | E(DIHE)=2884.056 E(IMPR)=271.417 E(VDW )=930.068 E(ELEC)=-22283.985 | | E(HARM)=0.000 E(CDIH)=11.368 E(NCS )=0.000 E(NOE )=91.619 | | 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)=18.148 E(kin)=27.217 temperature=1.586 | | Etotal =30.394 grad(E)=0.117 E(BOND)=30.569 E(ANGL)=33.263 | | E(DIHE)=5.766 E(IMPR)=12.607 E(VDW )=29.175 E(ELEC)=53.063 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=3.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10170.021 E(kin)=4742.469 temperature=276.313 | | Etotal =-14912.490 grad(E)=25.844 E(BOND)=1740.591 E(ANGL)=1335.866 | | E(DIHE)=2892.827 E(IMPR)=274.038 E(VDW )=891.343 E(ELEC)=-22148.565 | | E(HARM)=0.000 E(CDIH)=10.717 E(NCS )=0.000 E(NOE )=90.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.039 E(kin)=41.558 temperature=2.421 | | Etotal =161.445 grad(E)=0.313 E(BOND)=34.333 E(ANGL)=34.832 | | E(DIHE)=12.873 E(IMPR)=17.188 E(VDW )=59.404 E(ELEC)=169.539 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=6.263 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.00040 -0.00009 0.02719 ang. mom. [amu A/ps] :-266304.89537 -5660.19346 16854.72047 kin. ener. [Kcal/mol] : 0.25439 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10740.605 E(kin)=4221.695 temperature=245.971 | | Etotal =-14962.300 grad(E)=25.832 E(BOND)=1715.838 E(ANGL)=1350.298 | | E(DIHE)=2892.568 E(IMPR)=374.155 E(VDW )=976.648 E(ELEC)=-22373.809 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=95.618 | | 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 725569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11111.264 E(kin)=4312.839 temperature=251.282 | | Etotal =-15424.103 grad(E)=25.068 E(BOND)=1696.323 E(ANGL)=1225.360 | | E(DIHE)=2877.973 E(IMPR)=268.714 E(VDW )=1006.618 E(ELEC)=-22607.371 | | E(HARM)=0.000 E(CDIH)=13.156 E(NCS )=0.000 E(NOE )=95.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10960.127 E(kin)=4338.049 temperature=252.750 | | Etotal =-15298.177 grad(E)=25.176 E(BOND)=1681.024 E(ANGL)=1255.125 | | E(DIHE)=2882.492 E(IMPR)=273.910 E(VDW )=921.120 E(ELEC)=-22414.380 | | E(HARM)=0.000 E(CDIH)=11.139 E(NCS )=0.000 E(NOE )=91.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.697 E(kin)=35.597 temperature=2.074 | | Etotal =117.818 grad(E)=0.229 E(BOND)=26.567 E(ANGL)=29.727 | | E(DIHE)=7.770 E(IMPR)=17.260 E(VDW )=43.449 E(ELEC)=63.500 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=5.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11230.141 E(kin)=4341.109 temperature=252.929 | | Etotal =-15571.251 grad(E)=24.462 E(BOND)=1664.526 E(ANGL)=1226.807 | | E(DIHE)=2881.428 E(IMPR)=245.188 E(VDW )=1122.528 E(ELEC)=-22822.827 | | E(HARM)=0.000 E(CDIH)=15.481 E(NCS )=0.000 E(NOE )=95.618 | | 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)=-11182.812 E(kin)=4304.981 temperature=250.824 | | Etotal =-15487.793 grad(E)=24.868 E(BOND)=1657.917 E(ANGL)=1230.731 | | E(DIHE)=2885.326 E(IMPR)=258.484 E(VDW )=1053.606 E(ELEC)=-22681.303 | | E(HARM)=0.000 E(CDIH)=12.434 E(NCS )=0.000 E(NOE )=95.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.786 E(kin)=28.853 temperature=1.681 | | Etotal =35.946 grad(E)=0.303 E(BOND)=32.032 E(ANGL)=23.300 | | E(DIHE)=8.159 E(IMPR)=8.562 E(VDW )=42.849 E(ELEC)=68.537 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=4.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11071.470 E(kin)=4321.515 temperature=251.787 | | Etotal =-15392.985 grad(E)=25.022 E(BOND)=1669.470 E(ANGL)=1242.928 | | E(DIHE)=2883.909 E(IMPR)=266.197 E(VDW )=987.363 E(ELEC)=-22547.842 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=93.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.397 E(kin)=36.376 temperature=2.119 | | Etotal =128.745 grad(E)=0.310 E(BOND)=31.614 E(ANGL)=29.361 | | E(DIHE)=8.091 E(IMPR)=15.656 E(VDW )=79.057 E(ELEC)=148.919 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=5.330 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 727847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11345.384 E(kin)=4351.125 temperature=253.512 | | Etotal =-15696.509 grad(E)=24.492 E(BOND)=1637.507 E(ANGL)=1213.232 | | E(DIHE)=2891.070 E(IMPR)=256.421 E(VDW )=1089.445 E(ELEC)=-22889.011 | | E(HARM)=0.000 E(CDIH)=13.169 E(NCS )=0.000 E(NOE )=91.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11307.765 E(kin)=4305.724 temperature=250.867 | | Etotal =-15613.489 grad(E)=24.673 E(BOND)=1645.069 E(ANGL)=1226.150 | | E(DIHE)=2884.455 E(IMPR)=255.379 E(VDW )=1097.440 E(ELEC)=-22824.902 | | E(HARM)=0.000 E(CDIH)=9.535 E(NCS )=0.000 E(NOE )=93.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.187 E(kin)=39.408 temperature=2.296 | | Etotal =37.545 grad(E)=0.236 E(BOND)=30.014 E(ANGL)=29.850 | | E(DIHE)=8.123 E(IMPR)=7.617 E(VDW )=21.252 E(ELEC)=42.034 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=3.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11150.235 E(kin)=4316.251 temperature=251.480 | | Etotal =-15466.486 grad(E)=24.906 E(BOND)=1661.336 E(ANGL)=1237.335 | | E(DIHE)=2884.091 E(IMPR)=262.591 E(VDW )=1024.056 E(ELEC)=-22640.195 | | E(HARM)=0.000 E(CDIH)=11.036 E(NCS )=0.000 E(NOE )=93.263 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.441 E(kin)=38.147 temperature=2.223 | | Etotal =149.415 grad(E)=0.331 E(BOND)=33.149 E(ANGL)=30.566 | | E(DIHE)=8.106 E(IMPR)=14.448 E(VDW )=83.725 E(ELEC)=180.088 | | E(HARM)=0.000 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=4.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11371.957 E(kin)=4260.068 temperature=248.207 | | Etotal =-15632.025 grad(E)=24.950 E(BOND)=1708.160 E(ANGL)=1214.537 | | E(DIHE)=2884.438 E(IMPR)=263.362 E(VDW )=1046.476 E(ELEC)=-22855.730 | | E(HARM)=0.000 E(CDIH)=15.400 E(NCS )=0.000 E(NOE )=91.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11386.686 E(kin)=4293.333 temperature=250.145 | | Etotal =-15680.018 grad(E)=24.575 E(BOND)=1637.582 E(ANGL)=1211.350 | | E(DIHE)=2884.683 E(IMPR)=251.906 E(VDW )=1085.867 E(ELEC)=-22855.156 | | E(HARM)=0.000 E(CDIH)=11.075 E(NCS )=0.000 E(NOE )=92.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.824 E(kin)=31.520 temperature=1.836 | | Etotal =31.822 grad(E)=0.256 E(BOND)=31.945 E(ANGL)=22.054 | | E(DIHE)=4.524 E(IMPR)=7.698 E(VDW )=20.448 E(ELEC)=31.259 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=5.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11209.347 E(kin)=4310.522 temperature=251.147 | | Etotal =-15519.869 grad(E)=24.823 E(BOND)=1655.398 E(ANGL)=1230.839 | | E(DIHE)=2884.239 E(IMPR)=259.920 E(VDW )=1039.508 E(ELEC)=-22693.935 | | E(HARM)=0.000 E(CDIH)=11.046 E(NCS )=0.000 E(NOE )=93.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.830 E(kin)=37.925 temperature=2.210 | | Etotal =159.831 grad(E)=0.345 E(BOND)=34.425 E(ANGL)=30.804 | | E(DIHE)=7.380 E(IMPR)=13.885 E(VDW )=77.964 E(ELEC)=182.297 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=4.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00209 0.01632 -0.00878 ang. mom. [amu A/ps] : 152469.01549 77224.38321-319069.04168 kin. ener. [Kcal/mol] : 0.11970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11635.274 E(kin)=3903.524 temperature=227.433 | | Etotal =-15538.798 grad(E)=25.541 E(BOND)=1681.024 E(ANGL)=1251.006 | | E(DIHE)=2884.438 E(IMPR)=347.256 E(VDW )=1046.476 E(ELEC)=-22855.730 | | E(HARM)=0.000 E(CDIH)=15.400 E(NCS )=0.000 E(NOE )=91.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12183.307 E(kin)=3869.264 temperature=225.437 | | Etotal =-16052.572 grad(E)=23.884 E(BOND)=1607.214 E(ANGL)=1123.919 | | E(DIHE)=2894.890 E(IMPR)=251.499 E(VDW )=1094.185 E(ELEC)=-23127.731 | | E(HARM)=0.000 E(CDIH)=13.243 E(NCS )=0.000 E(NOE )=90.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11972.980 E(kin)=3927.007 temperature=228.802 | | Etotal =-15899.987 grad(E)=24.324 E(BOND)=1584.159 E(ANGL)=1155.609 | | E(DIHE)=2891.440 E(IMPR)=258.564 E(VDW )=1048.958 E(ELEC)=-22943.085 | | E(HARM)=0.000 E(CDIH)=10.712 E(NCS )=0.000 E(NOE )=93.656 | | 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)=159.401 E(kin)=37.093 temperature=2.161 | | Etotal =134.291 grad(E)=0.337 E(BOND)=36.750 E(ANGL)=39.704 | | E(DIHE)=6.276 E(IMPR)=17.739 E(VDW )=23.968 E(ELEC)=83.860 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=6.471 | | 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 731822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12284.981 E(kin)=3855.507 temperature=224.636 | | Etotal =-16140.488 grad(E)=23.836 E(BOND)=1593.186 E(ANGL)=1115.001 | | E(DIHE)=2882.331 E(IMPR)=247.668 E(VDW )=1034.242 E(ELEC)=-23120.965 | | E(HARM)=0.000 E(CDIH)=14.264 E(NCS )=0.000 E(NOE )=93.785 | | 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)=-12234.822 E(kin)=3874.262 temperature=225.729 | | Etotal =-16109.085 grad(E)=23.919 E(BOND)=1558.589 E(ANGL)=1131.200 | | E(DIHE)=2903.269 E(IMPR)=241.023 E(VDW )=1049.870 E(ELEC)=-23096.503 | | E(HARM)=0.000 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=92.444 | | 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)=35.492 E(kin)=21.000 temperature=1.224 | | Etotal =40.563 grad(E)=0.221 E(BOND)=27.261 E(ANGL)=17.798 | | E(DIHE)=6.833 E(IMPR)=8.385 E(VDW )=28.770 E(ELEC)=28.372 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=2.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12103.901 E(kin)=3900.635 temperature=227.265 | | Etotal =-16004.536 grad(E)=24.122 E(BOND)=1571.374 E(ANGL)=1143.405 | | E(DIHE)=2897.355 E(IMPR)=249.794 E(VDW )=1049.414 E(ELEC)=-23019.794 | | E(HARM)=0.000 E(CDIH)=10.867 E(NCS )=0.000 E(NOE )=93.050 | | 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 100 steps ----------------------- | E(kin)+E(total)=174.569 E(kin)=40.049 temperature=2.333 | | Etotal =144.119 grad(E)=0.350 E(BOND)=34.789 E(ANGL)=33.099 | | E(DIHE)=8.833 E(IMPR)=16.414 E(VDW )=26.482 E(ELEC)=99.010 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=5.013 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 733438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12299.411 E(kin)=3907.255 temperature=227.651 | | Etotal =-16206.667 grad(E)=23.582 E(BOND)=1573.691 E(ANGL)=1111.001 | | E(DIHE)=2861.068 E(IMPR)=221.715 E(VDW )=1198.730 E(ELEC)=-23282.079 | | E(HARM)=0.000 E(CDIH)=11.383 E(NCS )=0.000 E(NOE )=97.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12320.176 E(kin)=3863.836 temperature=225.121 | | Etotal =-16184.012 grad(E)=23.844 E(BOND)=1553.465 E(ANGL)=1116.724 | | E(DIHE)=2874.969 E(IMPR)=238.421 E(VDW )=1140.405 E(ELEC)=-23212.554 | | E(HARM)=0.000 E(CDIH)=9.945 E(NCS )=0.000 E(NOE )=94.613 | | 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)=16.204 E(kin)=26.589 temperature=1.549 | | Etotal =28.059 grad(E)=0.210 E(BOND)=23.970 E(ANGL)=18.773 | | E(DIHE)=7.587 E(IMPR)=11.766 E(VDW )=70.961 E(ELEC)=65.427 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12175.993 E(kin)=3888.368 temperature=226.550 | | Etotal =-16064.361 grad(E)=24.029 E(BOND)=1565.404 E(ANGL)=1134.511 | | E(DIHE)=2889.893 E(IMPR)=246.003 E(VDW )=1079.744 E(ELEC)=-23084.047 | | E(HARM)=0.000 E(CDIH)=10.560 E(NCS )=0.000 E(NOE )=93.571 | | 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 150 steps ----------------------- | E(kin)+E(total)=175.494 E(kin)=40.073 temperature=2.335 | | Etotal =145.833 grad(E)=0.337 E(BOND)=32.706 E(ANGL)=31.718 | | E(DIHE)=13.512 E(IMPR)=15.953 E(VDW )=63.134 E(ELEC)=127.355 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=5.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12342.582 E(kin)=3873.176 temperature=225.665 | | Etotal =-16215.758 grad(E)=23.426 E(BOND)=1579.302 E(ANGL)=1128.091 | | E(DIHE)=2876.792 E(IMPR)=242.644 E(VDW )=1122.926 E(ELEC)=-23265.346 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=91.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12328.746 E(kin)=3866.162 temperature=225.257 | | Etotal =-16194.908 grad(E)=23.855 E(BOND)=1551.853 E(ANGL)=1129.155 | | E(DIHE)=2877.194 E(IMPR)=241.472 E(VDW )=1134.217 E(ELEC)=-23231.631 | | E(HARM)=0.000 E(CDIH)=10.213 E(NCS )=0.000 E(NOE )=92.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.824 E(kin)=20.925 temperature=1.219 | | Etotal =20.829 grad(E)=0.211 E(BOND)=22.297 E(ANGL)=20.582 | | E(DIHE)=6.009 E(IMPR)=9.854 E(VDW )=27.912 E(ELEC)=26.838 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=5.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12214.181 E(kin)=3882.817 temperature=226.227 | | Etotal =-16096.998 grad(E)=23.986 E(BOND)=1562.017 E(ANGL)=1133.172 | | E(DIHE)=2886.718 E(IMPR)=244.870 E(VDW )=1093.362 E(ELEC)=-23120.943 | | E(HARM)=0.000 E(CDIH)=10.473 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 200 steps ----------------------- | E(kin)+E(total)=165.825 E(kin)=37.501 temperature=2.185 | | Etotal =138.760 grad(E)=0.319 E(BOND)=30.999 E(ANGL)=29.425 | | E(DIHE)=13.274 E(IMPR)=14.798 E(VDW )=61.160 E(ELEC)=128.173 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=5.320 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00891 0.01307 -0.01624 ang. mom. [amu A/ps] : -68261.92259 1758.63206 104962.68563 kin. ener. [Kcal/mol] : 0.17681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12726.306 E(kin)=3455.848 temperature=201.350 | | Etotal =-16182.154 grad(E)=23.566 E(BOND)=1556.191 E(ANGL)=1164.596 | | E(DIHE)=2876.792 E(IMPR)=262.853 E(VDW )=1122.926 E(ELEC)=-23265.346 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=91.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13223.233 E(kin)=3439.183 temperature=200.379 | | Etotal =-16662.416 grad(E)=22.721 E(BOND)=1534.989 E(ANGL)=1023.959 | | E(DIHE)=2859.185 E(IMPR)=205.657 E(VDW )=1281.281 E(ELEC)=-23675.695 | | E(HARM)=0.000 E(CDIH)=13.127 E(NCS )=0.000 E(NOE )=95.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13026.755 E(kin)=3493.315 temperature=203.533 | | Etotal =-16520.070 grad(E)=22.861 E(BOND)=1508.123 E(ANGL)=1053.175 | | E(DIHE)=2872.412 E(IMPR)=228.878 E(VDW )=1151.489 E(ELEC)=-23437.649 | | E(HARM)=0.000 E(CDIH)=12.089 E(NCS )=0.000 E(NOE )=91.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.434 E(kin)=29.634 temperature=1.727 | | Etotal =136.637 grad(E)=0.283 E(BOND)=34.054 E(ANGL)=31.187 | | E(DIHE)=6.473 E(IMPR)=12.113 E(VDW )=49.797 E(ELEC)=123.721 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=5.185 | | 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 739073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13349.379 E(kin)=3412.804 temperature=198.842 | | Etotal =-16762.182 grad(E)=22.601 E(BOND)=1531.600 E(ANGL)=1024.817 | | E(DIHE)=2885.043 E(IMPR)=219.329 E(VDW )=1144.459 E(ELEC)=-23675.913 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=100.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13307.816 E(kin)=3447.425 temperature=200.859 | | Etotal =-16755.240 grad(E)=22.407 E(BOND)=1479.064 E(ANGL)=1001.596 | | E(DIHE)=2872.896 E(IMPR)=216.931 E(VDW )=1220.273 E(ELEC)=-23651.076 | | E(HARM)=0.000 E(CDIH)=9.825 E(NCS )=0.000 E(NOE )=95.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.018 E(kin)=19.229 temperature=1.120 | | Etotal =34.317 grad(E)=0.151 E(BOND)=40.131 E(ANGL)=21.836 | | E(DIHE)=8.048 E(IMPR)=8.449 E(VDW )=45.452 E(ELEC)=39.971 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=3.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13167.285 E(kin)=3470.370 temperature=202.196 | | Etotal =-16637.655 grad(E)=22.634 E(BOND)=1493.593 E(ANGL)=1027.386 | | E(DIHE)=2872.654 E(IMPR)=222.904 E(VDW )=1185.881 E(ELEC)=-23544.362 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=93.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.391 E(kin)=33.918 temperature=1.976 | | Etotal =154.110 grad(E)=0.321 E(BOND)=39.952 E(ANGL)=37.280 | | E(DIHE)=7.307 E(IMPR)=12.030 E(VDW )=58.785 E(ELEC)=140.855 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=4.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13383.509 E(kin)=3442.102 temperature=200.549 | | Etotal =-16825.611 grad(E)=22.520 E(BOND)=1507.630 E(ANGL)=1036.071 | | E(DIHE)=2883.150 E(IMPR)=196.450 E(VDW )=1218.660 E(ELEC)=-23768.057 | | E(HARM)=0.000 E(CDIH)=13.566 E(NCS )=0.000 E(NOE )=86.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13364.707 E(kin)=3437.791 temperature=200.298 | | Etotal =-16802.498 grad(E)=22.309 E(BOND)=1467.990 E(ANGL)=996.624 | | E(DIHE)=2885.910 E(IMPR)=214.258 E(VDW )=1178.170 E(ELEC)=-23646.360 | | E(HARM)=0.000 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=91.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.518 E(kin)=21.035 temperature=1.226 | | Etotal =23.176 grad(E)=0.160 E(BOND)=36.930 E(ANGL)=21.920 | | E(DIHE)=4.888 E(IMPR)=7.803 E(VDW )=29.504 E(ELEC)=45.463 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=5.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13233.093 E(kin)=3459.510 temperature=201.564 | | Etotal =-16692.603 grad(E)=22.525 E(BOND)=1485.059 E(ANGL)=1017.132 | | E(DIHE)=2877.073 E(IMPR)=220.022 E(VDW )=1183.311 E(ELEC)=-23578.361 | | E(HARM)=0.000 E(CDIH)=10.466 E(NCS )=0.000 E(NOE )=92.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.045 E(kin)=33.916 temperature=1.976 | | Etotal =148.495 grad(E)=0.317 E(BOND)=40.797 E(ANGL)=36.014 | | E(DIHE)=9.089 E(IMPR)=11.550 E(VDW )=51.060 E(ELEC)=127.387 | | E(HARM)=0.000 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=5.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13454.934 E(kin)=3425.590 temperature=199.587 | | Etotal =-16880.523 grad(E)=22.387 E(BOND)=1496.560 E(ANGL)=1017.831 | | E(DIHE)=2878.824 E(IMPR)=222.745 E(VDW )=1260.642 E(ELEC)=-23859.531 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=93.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13436.854 E(kin)=3440.956 temperature=200.483 | | Etotal =-16877.809 grad(E)=22.202 E(BOND)=1472.867 E(ANGL)=999.874 | | E(DIHE)=2880.456 E(IMPR)=222.571 E(VDW )=1269.216 E(ELEC)=-23824.703 | | E(HARM)=0.000 E(CDIH)=12.082 E(NCS )=0.000 E(NOE )=89.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.028 E(kin)=20.667 temperature=1.204 | | Etotal =22.719 grad(E)=0.160 E(BOND)=34.870 E(ANGL)=23.105 | | E(DIHE)=5.722 E(IMPR)=7.199 E(VDW )=24.951 E(ELEC)=50.209 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13284.033 E(kin)=3454.872 temperature=201.293 | | Etotal =-16738.905 grad(E)=22.445 E(BOND)=1482.011 E(ANGL)=1012.817 | | E(DIHE)=2877.919 E(IMPR)=220.659 E(VDW )=1204.787 E(ELEC)=-23639.947 | | E(HARM)=0.000 E(CDIH)=10.870 E(NCS )=0.000 E(NOE )=91.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.686 E(kin)=32.157 temperature=1.874 | | Etotal =151.983 grad(E)=0.319 E(BOND)=39.751 E(ANGL)=34.089 | | E(DIHE)=8.502 E(IMPR)=10.688 E(VDW )=59.116 E(ELEC)=155.497 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=5.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.01539 -0.01142 0.00119 ang. mom. [amu A/ps] : -21602.51344 -39875.10589 105364.45987 kin. ener. [Kcal/mol] : 0.12687 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13901.386 E(kin)=2956.809 temperature=172.274 | | Etotal =-16858.195 grad(E)=22.457 E(BOND)=1474.660 E(ANGL)=1052.521 | | E(DIHE)=2878.824 E(IMPR)=232.284 E(VDW )=1260.642 E(ELEC)=-23859.531 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=93.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14295.802 E(kin)=3052.640 temperature=177.858 | | Etotal =-17348.443 grad(E)=21.416 E(BOND)=1400.230 E(ANGL)=903.946 | | E(DIHE)=2882.190 E(IMPR)=193.541 E(VDW )=1249.215 E(ELEC)=-24071.679 | | E(HARM)=0.000 E(CDIH)=11.432 E(NCS )=0.000 E(NOE )=82.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14111.546 E(kin)=3053.937 temperature=177.933 | | Etotal =-17165.483 grad(E)=21.629 E(BOND)=1404.589 E(ANGL)=947.175 | | E(DIHE)=2879.300 E(IMPR)=202.337 E(VDW )=1259.214 E(ELEC)=-23958.000 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=88.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.257 E(kin)=23.516 temperature=1.370 | | Etotal =122.284 grad(E)=0.285 E(BOND)=37.696 E(ANGL)=31.467 | | E(DIHE)=3.144 E(IMPR)=8.215 E(VDW )=11.558 E(ELEC)=92.436 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=4.440 | | 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 745468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14373.003 E(kin)=3000.380 temperature=174.813 | | Etotal =-17373.383 grad(E)=21.230 E(BOND)=1427.158 E(ANGL)=874.124 | | E(DIHE)=2887.390 E(IMPR)=187.955 E(VDW )=1335.291 E(ELEC)=-24198.177 | | E(HARM)=0.000 E(CDIH)=9.334 E(NCS )=0.000 E(NOE )=103.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14358.135 E(kin)=3011.226 temperature=175.445 | | Etotal =-17369.361 grad(E)=21.223 E(BOND)=1374.771 E(ANGL)=904.056 | | E(DIHE)=2884.431 E(IMPR)=195.958 E(VDW )=1264.651 E(ELEC)=-24090.711 | | E(HARM)=0.000 E(CDIH)=9.276 E(NCS )=0.000 E(NOE )=88.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.652 E(kin)=21.824 temperature=1.272 | | Etotal =22.428 grad(E)=0.207 E(BOND)=37.561 E(ANGL)=15.709 | | E(DIHE)=3.562 E(IMPR)=8.793 E(VDW )=26.959 E(ELEC)=51.451 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=6.639 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14234.841 E(kin)=3032.581 temperature=176.689 | | Etotal =-17267.422 grad(E)=21.426 E(BOND)=1389.680 E(ANGL)=925.616 | | E(DIHE)=2881.866 E(IMPR)=199.148 E(VDW )=1261.932 E(ELEC)=-24024.355 | | E(HARM)=0.000 E(CDIH)=10.346 E(NCS )=0.000 E(NOE )=88.346 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.793 E(kin)=31.156 temperature=1.815 | | Etotal =134.609 grad(E)=0.321 E(BOND)=40.475 E(ANGL)=32.913 | | E(DIHE)=4.227 E(IMPR)=9.087 E(VDW )=20.919 E(ELEC)=99.995 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=5.650 | | 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 746836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14430.967 E(kin)=3026.416 temperature=176.330 | | Etotal =-17457.383 grad(E)=21.059 E(BOND)=1417.469 E(ANGL)=896.566 | | E(DIHE)=2868.629 E(IMPR)=189.303 E(VDW )=1335.294 E(ELEC)=-24265.637 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=92.491 | | 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)=-14417.973 E(kin)=3011.508 temperature=175.461 | | Etotal =-17429.481 grad(E)=21.169 E(BOND)=1376.421 E(ANGL)=895.047 | | E(DIHE)=2883.492 E(IMPR)=189.490 E(VDW )=1365.543 E(ELEC)=-24240.624 | | E(HARM)=0.000 E(CDIH)=11.064 E(NCS )=0.000 E(NOE )=90.087 | | 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)=21.572 E(kin)=18.099 temperature=1.055 | | Etotal =22.359 grad(E)=0.131 E(BOND)=37.715 E(ANGL)=20.060 | | E(DIHE)=10.124 E(IMPR)=7.564 E(VDW )=12.801 E(ELEC)=46.333 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=6.542 | | 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)=-14295.885 E(kin)=3025.557 temperature=176.280 | | Etotal =-17321.442 grad(E)=21.340 E(BOND)=1385.260 E(ANGL)=915.426 | | E(DIHE)=2882.408 E(IMPR)=195.928 E(VDW )=1296.469 E(ELEC)=-24096.445 | | E(HARM)=0.000 E(CDIH)=10.585 E(NCS )=0.000 E(NOE )=88.927 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.223 E(kin)=29.241 temperature=1.704 | | Etotal =134.472 grad(E)=0.299 E(BOND)=40.067 E(ANGL)=32.619 | | E(DIHE)=6.831 E(IMPR)=9.739 E(VDW )=52.268 E(ELEC)=133.324 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=6.018 | | 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 748023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14436.756 E(kin)=3022.743 temperature=176.116 | | Etotal =-17459.499 grad(E)=21.010 E(BOND)=1400.912 E(ANGL)=904.001 | | E(DIHE)=2861.018 E(IMPR)=193.277 E(VDW )=1347.170 E(ELEC)=-24272.158 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=99.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14443.053 E(kin)=3003.903 temperature=175.018 | | Etotal =-17446.957 grad(E)=21.143 E(BOND)=1374.752 E(ANGL)=905.949 | | E(DIHE)=2873.524 E(IMPR)=190.776 E(VDW )=1315.057 E(ELEC)=-24203.810 | | E(HARM)=0.000 E(CDIH)=10.182 E(NCS )=0.000 E(NOE )=86.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.601 E(kin)=18.300 temperature=1.066 | | Etotal =22.587 grad(E)=0.138 E(BOND)=32.268 E(ANGL)=17.809 | | E(DIHE)=4.924 E(IMPR)=6.767 E(VDW )=10.934 E(ELEC)=37.730 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=4.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14332.677 E(kin)=3020.143 temperature=175.964 | | Etotal =-17352.820 grad(E)=21.291 E(BOND)=1382.633 E(ANGL)=913.057 | | E(DIHE)=2880.187 E(IMPR)=194.640 E(VDW )=1301.116 E(ELEC)=-24123.286 | | E(HARM)=0.000 E(CDIH)=10.484 E(NCS )=0.000 E(NOE )=88.348 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.631 E(kin)=28.511 temperature=1.661 | | Etotal =129.009 grad(E)=0.281 E(BOND)=38.536 E(ANGL)=29.902 | | E(DIHE)=7.474 E(IMPR)=9.358 E(VDW )=46.299 E(ELEC)=125.892 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=5.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.00732 0.00353 -0.00260 ang. mom. [amu A/ps] : -13955.60123 22449.98445-136848.92178 kin. ener. [Kcal/mol] : 0.02504 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14847.269 E(kin)=2582.355 temperature=150.457 | | Etotal =-17429.624 grad(E)=21.166 E(BOND)=1390.466 E(ANGL)=935.560 | | E(DIHE)=2861.018 E(IMPR)=202.038 E(VDW )=1347.170 E(ELEC)=-24272.158 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=99.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15322.193 E(kin)=2590.553 temperature=150.935 | | Etotal =-17912.746 grad(E)=19.503 E(BOND)=1282.962 E(ANGL)=827.115 | | E(DIHE)=2866.205 E(IMPR)=164.203 E(VDW )=1361.203 E(ELEC)=-24520.738 | | E(HARM)=0.000 E(CDIH)=9.577 E(NCS )=0.000 E(NOE )=96.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15146.488 E(kin)=2631.810 temperature=153.339 | | Etotal =-17778.299 grad(E)=20.014 E(BOND)=1292.210 E(ANGL)=840.614 | | E(DIHE)=2865.701 E(IMPR)=177.320 E(VDW )=1347.347 E(ELEC)=-24402.225 | | E(HARM)=0.000 E(CDIH)=11.522 E(NCS )=0.000 E(NOE )=89.210 | | 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 50 steps ----------------------- | E(kin)+E(total)=145.721 E(kin)=35.989 temperature=2.097 | | Etotal =121.073 grad(E)=0.299 E(BOND)=25.315 E(ANGL)=26.714 | | E(DIHE)=3.692 E(IMPR)=7.975 E(VDW )=9.570 E(ELEC)=82.154 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=4.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15373.583 E(kin)=2577.678 temperature=150.185 | | Etotal =-17951.261 grad(E)=19.696 E(BOND)=1306.005 E(ANGL)=778.921 | | E(DIHE)=2879.775 E(IMPR)=177.460 E(VDW )=1400.580 E(ELEC)=-24599.864 | | E(HARM)=0.000 E(CDIH)=8.817 E(NCS )=0.000 E(NOE )=97.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15363.146 E(kin)=2580.862 temperature=150.370 | | Etotal =-17944.007 grad(E)=19.627 E(BOND)=1273.533 E(ANGL)=800.613 | | E(DIHE)=2878.470 E(IMPR)=172.028 E(VDW )=1385.817 E(ELEC)=-24554.148 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=91.221 | | 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)=18.485 E(kin)=17.896 temperature=1.043 | | Etotal =20.731 grad(E)=0.161 E(BOND)=27.350 E(ANGL)=14.597 | | E(DIHE)=9.413 E(IMPR)=5.661 E(VDW )=22.942 E(ELEC)=33.507 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=6.164 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15254.817 E(kin)=2606.336 temperature=151.855 | | Etotal =-17861.153 grad(E)=19.821 E(BOND)=1282.872 E(ANGL)=820.614 | | E(DIHE)=2872.086 E(IMPR)=174.674 E(VDW )=1366.582 E(ELEC)=-24478.187 | | E(HARM)=0.000 E(CDIH)=9.990 E(NCS )=0.000 E(NOE )=90.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.077 E(kin)=38.166 temperature=2.224 | | Etotal =120.038 grad(E)=0.308 E(BOND)=27.958 E(ANGL)=29.383 | | E(DIHE)=9.585 E(IMPR)=7.405 E(VDW )=26.056 E(ELEC)=98.520 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=5.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15435.222 E(kin)=2584.650 temperature=150.591 | | Etotal =-18019.872 grad(E)=19.379 E(BOND)=1295.320 E(ANGL)=757.355 | | E(DIHE)=2875.884 E(IMPR)=176.522 E(VDW )=1433.503 E(ELEC)=-24652.578 | | E(HARM)=0.000 E(CDIH)=10.785 E(NCS )=0.000 E(NOE )=83.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15405.148 E(kin)=2581.997 temperature=150.436 | | Etotal =-17987.145 grad(E)=19.538 E(BOND)=1263.611 E(ANGL)=782.520 | | E(DIHE)=2884.633 E(IMPR)=173.069 E(VDW )=1379.738 E(ELEC)=-24565.987 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=86.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.067 E(kin)=17.114 temperature=0.997 | | Etotal =26.809 grad(E)=0.111 E(BOND)=28.157 E(ANGL)=11.157 | | E(DIHE)=4.593 E(IMPR)=4.996 E(VDW )=23.495 E(ELEC)=38.136 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=6.097 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15304.927 E(kin)=2598.223 temperature=151.382 | | Etotal =-17903.150 grad(E)=19.727 E(BOND)=1276.451 E(ANGL)=807.916 | | E(DIHE)=2876.268 E(IMPR)=174.139 E(VDW )=1370.968 E(ELEC)=-24507.454 | | E(HARM)=0.000 E(CDIH)=9.635 E(NCS )=0.000 E(NOE )=88.927 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.126 E(kin)=34.647 temperature=2.019 | | Etotal =115.642 grad(E)=0.292 E(BOND)=29.459 E(ANGL)=30.652 | | E(DIHE)=10.162 E(IMPR)=6.741 E(VDW )=25.983 E(ELEC)=93.106 | | E(HARM)=0.000 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=5.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15418.930 E(kin)=2581.565 temperature=150.411 | | Etotal =-18000.495 grad(E)=19.371 E(BOND)=1324.318 E(ANGL)=804.324 | | E(DIHE)=2882.659 E(IMPR)=172.920 E(VDW )=1415.531 E(ELEC)=-24700.771 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=92.418 | | 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)=-15428.510 E(kin)=2572.177 temperature=149.864 | | Etotal =-18000.687 grad(E)=19.499 E(BOND)=1266.072 E(ANGL)=801.078 | | E(DIHE)=2880.284 E(IMPR)=173.613 E(VDW )=1441.113 E(ELEC)=-24659.233 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=87.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.376 E(kin)=13.217 temperature=0.770 | | Etotal =13.802 grad(E)=0.130 E(BOND)=27.067 E(ANGL)=11.074 | | E(DIHE)=3.597 E(IMPR)=4.188 E(VDW )=12.696 E(ELEC)=22.436 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=2.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15335.823 E(kin)=2591.711 temperature=151.002 | | Etotal =-17927.534 grad(E)=19.670 E(BOND)=1273.857 E(ANGL)=806.206 | | E(DIHE)=2877.272 E(IMPR)=174.007 E(VDW )=1388.504 E(ELEC)=-24545.398 | | E(HARM)=0.000 E(CDIH)=9.515 E(NCS )=0.000 E(NOE )=88.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.241 E(kin)=32.729 temperature=1.907 | | Etotal =108.909 grad(E)=0.279 E(BOND)=29.227 E(ANGL)=27.278 | | E(DIHE)=9.149 E(IMPR)=6.206 E(VDW )=38.330 E(ELEC)=104.627 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=5.359 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00354 -0.02436 -0.00455 ang. mom. [amu A/ps] : -51987.61547 11204.00439 33140.66272 kin. ener. [Kcal/mol] : 0.21568 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15798.093 E(kin)=2169.244 temperature=126.388 | | Etotal =-17967.337 grad(E)=19.551 E(BOND)=1324.318 E(ANGL)=832.497 | | E(DIHE)=2882.659 E(IMPR)=177.905 E(VDW )=1415.531 E(ELEC)=-24700.771 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=92.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16267.430 E(kin)=2165.358 temperature=126.162 | | Etotal =-18432.788 grad(E)=18.055 E(BOND)=1190.435 E(ANGL)=703.160 | | E(DIHE)=2881.502 E(IMPR)=153.279 E(VDW )=1481.580 E(ELEC)=-24941.389 | | E(HARM)=0.000 E(CDIH)=9.160 E(NCS )=0.000 E(NOE )=89.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16112.966 E(kin)=2202.415 temperature=128.321 | | Etotal =-18315.380 grad(E)=18.336 E(BOND)=1199.171 E(ANGL)=734.387 | | E(DIHE)=2879.671 E(IMPR)=159.688 E(VDW )=1440.145 E(ELEC)=-24826.493 | | E(HARM)=0.000 E(CDIH)=8.748 E(NCS )=0.000 E(NOE )=89.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.549 E(kin)=42.056 temperature=2.450 | | Etotal =120.181 grad(E)=0.400 E(BOND)=41.282 E(ANGL)=31.373 | | E(DIHE)=3.388 E(IMPR)=5.104 E(VDW )=28.552 E(ELEC)=90.034 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16378.520 E(kin)=2162.624 temperature=126.002 | | Etotal =-18541.144 grad(E)=17.522 E(BOND)=1185.026 E(ANGL)=653.217 | | E(DIHE)=2876.173 E(IMPR)=163.373 E(VDW )=1511.537 E(ELEC)=-25032.804 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=96.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16329.721 E(kin)=2158.556 temperature=125.765 | | Etotal =-18488.277 grad(E)=17.893 E(BOND)=1175.304 E(ANGL)=687.509 | | E(DIHE)=2881.967 E(IMPR)=152.883 E(VDW )=1486.292 E(ELEC)=-24967.994 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=88.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.150 E(kin)=17.057 temperature=0.994 | | Etotal =33.795 grad(E)=0.277 E(BOND)=30.346 E(ANGL)=16.637 | | E(DIHE)=6.198 E(IMPR)=6.229 E(VDW )=15.345 E(ELEC)=50.504 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=4.773 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16221.343 E(kin)=2180.485 temperature=127.043 | | Etotal =-18401.828 grad(E)=18.114 E(BOND)=1187.238 E(ANGL)=710.948 | | E(DIHE)=2880.819 E(IMPR)=156.285 E(VDW )=1463.219 E(ELEC)=-24897.243 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=89.074 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.014 E(kin)=38.868 temperature=2.265 | | Etotal =123.556 grad(E)=0.409 E(BOND)=38.144 E(ANGL)=34.350 | | E(DIHE)=5.125 E(IMPR)=6.633 E(VDW )=32.523 E(ELEC)=101.656 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=4.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16409.829 E(kin)=2195.334 temperature=127.908 | | Etotal =-18605.163 grad(E)=17.265 E(BOND)=1163.324 E(ANGL)=667.114 | | E(DIHE)=2863.260 E(IMPR)=150.848 E(VDW )=1474.073 E(ELEC)=-25019.469 | | E(HARM)=0.000 E(CDIH)=7.604 E(NCS )=0.000 E(NOE )=88.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16394.264 E(kin)=2149.834 temperature=125.257 | | Etotal =-18544.098 grad(E)=17.785 E(BOND)=1168.346 E(ANGL)=697.402 | | E(DIHE)=2870.992 E(IMPR)=153.055 E(VDW )=1488.275 E(ELEC)=-25018.743 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=89.339 | | 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)=9.573 E(kin)=20.559 temperature=1.198 | | Etotal =23.956 grad(E)=0.328 E(BOND)=30.551 E(ANGL)=16.013 | | E(DIHE)=6.342 E(IMPR)=5.901 E(VDW )=16.844 E(ELEC)=33.322 | | E(HARM)=0.000 E(CDIH)=1.227 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 150 steps ----------------------------- | E(kin)+E(total)=-16278.984 E(kin)=2170.268 temperature=126.448 | | Etotal =-18449.252 grad(E)=18.004 E(BOND)=1180.940 E(ANGL)=706.433 | | E(DIHE)=2877.543 E(IMPR)=155.208 E(VDW )=1471.571 E(ELEC)=-24937.743 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=89.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.279 E(kin)=36.835 temperature=2.146 | | Etotal =121.929 grad(E)=0.414 E(BOND)=36.883 E(ANGL)=30.213 | | E(DIHE)=7.237 E(IMPR)=6.577 E(VDW )=30.647 E(ELEC)=102.664 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=3.908 | | 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 753698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16349.590 E(kin)=2145.957 temperature=125.031 | | Etotal =-18495.547 grad(E)=17.761 E(BOND)=1196.442 E(ANGL)=714.201 | | E(DIHE)=2864.544 E(IMPR)=153.483 E(VDW )=1453.857 E(ELEC)=-24976.625 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=89.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16383.745 E(kin)=2137.436 temperature=124.535 | | Etotal =-18521.181 grad(E)=17.778 E(BOND)=1169.228 E(ANGL)=690.344 | | E(DIHE)=2867.626 E(IMPR)=155.074 E(VDW )=1473.255 E(ELEC)=-24972.388 | | E(HARM)=0.000 E(CDIH)=8.647 E(NCS )=0.000 E(NOE )=87.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.400 E(kin)=18.098 temperature=1.054 | | Etotal =30.954 grad(E)=0.267 E(BOND)=30.840 E(ANGL)=18.003 | | E(DIHE)=3.479 E(IMPR)=4.740 E(VDW )=8.909 E(ELEC)=33.668 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=5.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16305.174 E(kin)=2162.060 temperature=125.969 | | Etotal =-18467.234 grad(E)=17.948 E(BOND)=1178.012 E(ANGL)=702.411 | | E(DIHE)=2875.064 E(IMPR)=155.175 E(VDW )=1471.992 E(ELEC)=-24946.404 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=88.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.549 E(kin)=36.078 temperature=2.102 | | Etotal =111.174 grad(E)=0.395 E(BOND)=35.830 E(ANGL)=28.534 | | E(DIHE)=7.794 E(IMPR)=6.170 E(VDW )=26.922 E(ELEC)=91.724 | | E(HARM)=0.000 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=4.343 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.00461 -0.01542 -0.00001 ang. mom. [amu A/ps] : -89416.66154 41690.60886 -23856.02953 kin. ener. [Kcal/mol] : 0.08906 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16762.099 E(kin)=1710.275 temperature=99.647 | | Etotal =-18472.373 grad(E)=17.889 E(BOND)=1196.442 E(ANGL)=737.375 | | E(DIHE)=2864.544 E(IMPR)=153.483 E(VDW )=1453.857 E(ELEC)=-24976.625 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=89.227 | | 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 754092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17233.717 E(kin)=1753.369 temperature=102.158 | | Etotal =-18987.085 grad(E)=15.869 E(BOND)=1087.261 E(ANGL)=620.766 | | E(DIHE)=2868.373 E(IMPR)=127.958 E(VDW )=1496.505 E(ELEC)=-25285.015 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=90.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17058.835 E(kin)=1774.067 temperature=103.364 | | Etotal =-18832.902 grad(E)=16.572 E(BOND)=1085.517 E(ANGL)=633.384 | | E(DIHE)=2866.030 E(IMPR)=142.538 E(VDW )=1445.628 E(ELEC)=-25099.443 | | E(HARM)=0.000 E(CDIH)=9.321 E(NCS )=0.000 E(NOE )=84.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.381 E(kin)=36.221 temperature=2.110 | | Etotal =119.827 grad(E)=0.369 E(BOND)=26.463 E(ANGL)=26.381 | | E(DIHE)=4.028 E(IMPR)=7.258 E(VDW )=18.815 E(ELEC)=82.513 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17329.223 E(kin)=1709.368 temperature=99.594 | | Etotal =-19038.591 grad(E)=15.978 E(BOND)=1088.396 E(ANGL)=598.333 | | E(DIHE)=2864.761 E(IMPR)=128.358 E(VDW )=1590.668 E(ELEC)=-25408.316 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=91.123 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17298.080 E(kin)=1727.160 temperature=100.631 | | Etotal =-19025.240 grad(E)=16.042 E(BOND)=1065.274 E(ANGL)=599.081 | | E(DIHE)=2867.950 E(IMPR)=133.623 E(VDW )=1538.716 E(ELEC)=-25327.957 | | E(HARM)=0.000 E(CDIH)=8.348 E(NCS )=0.000 E(NOE )=89.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.143 E(kin)=18.631 temperature=1.086 | | Etotal =23.547 grad(E)=0.182 E(BOND)=20.748 E(ANGL)=12.876 | | E(DIHE)=2.402 E(IMPR)=5.589 E(VDW )=32.465 E(ELEC)=42.656 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=4.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17178.458 E(kin)=1750.613 temperature=101.997 | | Etotal =-18929.071 grad(E)=16.307 E(BOND)=1075.396 E(ANGL)=616.232 | | E(DIHE)=2866.990 E(IMPR)=138.081 E(VDW )=1492.172 E(ELEC)=-25213.700 | | E(HARM)=0.000 E(CDIH)=8.834 E(NCS )=0.000 E(NOE )=86.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.267 E(kin)=37.143 temperature=2.164 | | Etotal =129.248 grad(E)=0.393 E(BOND)=25.842 E(ANGL)=26.927 | | E(DIHE)=3.452 E(IMPR)=7.863 E(VDW )=53.575 E(ELEC)=131.790 | | E(HARM)=0.000 E(CDIH)=1.610 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 | ------------------------------------------------------------------------------- NBONDS: found 754976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17354.172 E(kin)=1695.027 temperature=98.758 | | Etotal =-19049.200 grad(E)=16.033 E(BOND)=1062.617 E(ANGL)=607.235 | | E(DIHE)=2871.573 E(IMPR)=134.811 E(VDW )=1598.146 E(ELEC)=-25418.332 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=87.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17341.661 E(kin)=1719.459 temperature=100.182 | | Etotal =-19061.120 grad(E)=15.945 E(BOND)=1068.939 E(ANGL)=597.538 | | E(DIHE)=2871.567 E(IMPR)=130.348 E(VDW )=1607.171 E(ELEC)=-25428.343 | | E(HARM)=0.000 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=83.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.117 E(kin)=13.786 temperature=0.803 | | Etotal =17.754 grad(E)=0.147 E(BOND)=18.685 E(ANGL)=12.129 | | E(DIHE)=3.064 E(IMPR)=5.356 E(VDW )=17.460 E(ELEC)=33.633 | | E(HARM)=0.000 E(CDIH)=0.929 E(NCS )=0.000 E(NOE )=2.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17232.859 E(kin)=1740.228 temperature=101.392 | | Etotal =-18973.087 grad(E)=16.186 E(BOND)=1073.243 E(ANGL)=610.001 | | E(DIHE)=2868.516 E(IMPR)=135.503 E(VDW )=1530.505 E(ELEC)=-25285.248 | | E(HARM)=0.000 E(CDIH)=8.612 E(NCS )=0.000 E(NOE )=85.780 | | 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)=150.583 E(kin)=34.623 temperature=2.017 | | Etotal =122.950 grad(E)=0.374 E(BOND)=23.892 E(ANGL)=24.699 | | E(DIHE)=3.966 E(IMPR)=8.004 E(VDW )=70.385 E(ELEC)=148.978 | | E(HARM)=0.000 E(CDIH)=1.454 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 | ------------------------------------------------------------------------------- NBONDS: found 756353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17319.410 E(kin)=1716.175 temperature=99.991 | | Etotal =-19035.585 grad(E)=16.118 E(BOND)=1077.444 E(ANGL)=608.584 | | E(DIHE)=2864.111 E(IMPR)=138.235 E(VDW )=1533.415 E(ELEC)=-25351.580 | | E(HARM)=0.000 E(CDIH)=10.144 E(NCS )=0.000 E(NOE )=84.062 | | 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)=-17335.901 E(kin)=1712.692 temperature=99.788 | | Etotal =-19048.594 grad(E)=15.969 E(BOND)=1068.924 E(ANGL)=603.185 | | E(DIHE)=2868.586 E(IMPR)=130.790 E(VDW )=1558.865 E(ELEC)=-25372.235 | | E(HARM)=0.000 E(CDIH)=8.542 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.459 E(kin)=9.133 temperature=0.532 | | Etotal =11.281 grad(E)=0.143 E(BOND)=16.266 E(ANGL)=13.661 | | E(DIHE)=5.447 E(IMPR)=5.850 E(VDW )=16.043 E(ELEC)=28.017 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=3.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17258.619 E(kin)=1733.344 temperature=100.991 | | Etotal =-18991.964 grad(E)=16.132 E(BOND)=1072.164 E(ANGL)=608.297 | | E(DIHE)=2868.533 E(IMPR)=134.325 E(VDW )=1537.595 E(ELEC)=-25306.995 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=85.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.881 E(kin)=32.590 temperature=1.899 | | Etotal =111.527 grad(E)=0.344 E(BOND)=22.311 E(ANGL)=22.648 | | E(DIHE)=4.384 E(IMPR)=7.796 E(VDW )=62.695 E(ELEC)=135.132 | | E(HARM)=0.000 E(CDIH)=1.372 E(NCS )=0.000 E(NOE )=4.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.01113 -0.00261 0.00505 ang. mom. [amu A/ps] : 66373.31081 44238.99155 -2771.07594 kin. ener. [Kcal/mol] : 0.05374 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17742.512 E(kin)=1293.073 temperature=75.339 | | Etotal =-19035.585 grad(E)=16.118 E(BOND)=1077.444 E(ANGL)=608.584 | | E(DIHE)=2864.111 E(IMPR)=138.235 E(VDW )=1533.415 E(ELEC)=-25351.580 | | E(HARM)=0.000 E(CDIH)=10.144 E(NCS )=0.000 E(NOE )=84.062 | | 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 757026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18193.392 E(kin)=1319.186 temperature=76.861 | | Etotal =-19512.578 grad(E)=13.709 E(BOND)=957.602 E(ANGL)=501.487 | | E(DIHE)=2867.023 E(IMPR)=109.955 E(VDW )=1545.957 E(ELEC)=-25584.951 | | E(HARM)=0.000 E(CDIH)=6.784 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18034.734 E(kin)=1342.003 temperature=78.190 | | Etotal =-19376.737 grad(E)=14.384 E(BOND)=977.028 E(ANGL)=529.188 | | E(DIHE)=2862.864 E(IMPR)=117.859 E(VDW )=1488.482 E(ELEC)=-25445.893 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=86.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.483 E(kin)=34.988 temperature=2.039 | | Etotal =110.205 grad(E)=0.438 E(BOND)=29.447 E(ANGL)=26.321 | | E(DIHE)=2.220 E(IMPR)=6.696 E(VDW )=25.157 E(ELEC)=61.367 | | E(HARM)=0.000 E(CDIH)=1.439 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 | ------------------------------------------------------------------------------- NBONDS: found 757418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18297.192 E(kin)=1282.535 temperature=74.725 | | Etotal =-19579.728 grad(E)=13.708 E(BOND)=986.072 E(ANGL)=489.313 | | E(DIHE)=2866.962 E(IMPR)=107.402 E(VDW )=1676.268 E(ELEC)=-25803.259 | | E(HARM)=0.000 E(CDIH)=7.764 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18256.378 E(kin)=1299.253 temperature=75.699 | | Etotal =-19555.631 grad(E)=13.830 E(BOND)=960.807 E(ANGL)=504.285 | | E(DIHE)=2869.671 E(IMPR)=109.568 E(VDW )=1634.658 E(ELEC)=-25728.196 | | E(HARM)=0.000 E(CDIH)=7.657 E(NCS )=0.000 E(NOE )=85.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.313 E(kin)=12.787 temperature=0.745 | | Etotal =29.421 grad(E)=0.208 E(BOND)=16.533 E(ANGL)=10.504 | | E(DIHE)=2.951 E(IMPR)=4.240 E(VDW )=38.887 E(ELEC)=63.241 | | E(HARM)=0.000 E(CDIH)=0.990 E(NCS )=0.000 E(NOE )=3.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18145.556 E(kin)=1320.628 temperature=76.945 | | Etotal =-19466.184 grad(E)=14.107 E(BOND)=968.918 E(ANGL)=516.736 | | E(DIHE)=2866.267 E(IMPR)=113.713 E(VDW )=1561.570 E(ELEC)=-25587.044 | | E(HARM)=0.000 E(CDIH)=7.476 E(NCS )=0.000 E(NOE )=86.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.612 E(kin)=33.922 temperature=1.976 | | Etotal =120.441 grad(E)=0.441 E(BOND)=25.220 E(ANGL)=23.593 | | E(DIHE)=4.290 E(IMPR)=6.971 E(VDW )=80.090 E(ELEC)=154.293 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=2.973 | | 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 757930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18272.993 E(kin)=1297.034 temperature=75.570 | | Etotal =-19570.027 grad(E)=13.581 E(BOND)=975.807 E(ANGL)=511.120 | | E(DIHE)=2861.292 E(IMPR)=105.748 E(VDW )=1615.860 E(ELEC)=-25736.360 | | E(HARM)=0.000 E(CDIH)=7.963 E(NCS )=0.000 E(NOE )=88.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18283.105 E(kin)=1284.536 temperature=74.842 | | Etotal =-19567.641 grad(E)=13.741 E(BOND)=956.271 E(ANGL)=503.684 | | E(DIHE)=2860.134 E(IMPR)=109.921 E(VDW )=1646.226 E(ELEC)=-25739.187 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=87.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.698 E(kin)=10.285 temperature=0.599 | | Etotal =12.178 grad(E)=0.153 E(BOND)=15.608 E(ANGL)=10.608 | | E(DIHE)=2.141 E(IMPR)=3.667 E(VDW )=22.574 E(ELEC)=29.414 | | E(HARM)=0.000 E(CDIH)=0.761 E(NCS )=0.000 E(NOE )=3.213 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18191.406 E(kin)=1308.597 temperature=76.244 | | Etotal =-19500.003 grad(E)=13.985 E(BOND)=964.702 E(ANGL)=512.385 | | E(DIHE)=2864.223 E(IMPR)=112.449 E(VDW )=1589.789 E(ELEC)=-25637.759 | | E(HARM)=0.000 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=86.664 | | 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)=137.651 E(kin)=33.044 temperature=1.925 | | Etotal =109.579 grad(E)=0.409 E(BOND)=23.254 E(ANGL)=21.129 | | E(DIHE)=4.707 E(IMPR)=6.330 E(VDW )=77.709 E(ELEC)=145.956 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18276.628 E(kin)=1292.397 temperature=75.300 | | Etotal =-19569.026 grad(E)=13.699 E(BOND)=973.041 E(ANGL)=515.751 | | E(DIHE)=2856.396 E(IMPR)=115.712 E(VDW )=1544.938 E(ELEC)=-25664.191 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=81.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18270.894 E(kin)=1287.680 temperature=75.025 | | Etotal =-19558.574 grad(E)=13.773 E(BOND)=954.004 E(ANGL)=505.362 | | E(DIHE)=2858.253 E(IMPR)=112.904 E(VDW )=1579.586 E(ELEC)=-25661.200 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=83.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.027 E(kin)=8.034 temperature=0.468 | | Etotal =8.951 grad(E)=0.124 E(BOND)=14.198 E(ANGL)=8.443 | | E(DIHE)=3.093 E(IMPR)=4.085 E(VDW )=23.206 E(ELEC)=26.329 | | E(HARM)=0.000 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=4.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18211.278 E(kin)=1303.368 temperature=75.939 | | Etotal =-19514.646 grad(E)=13.932 E(BOND)=962.027 E(ANGL)=510.630 | | E(DIHE)=2862.731 E(IMPR)=112.563 E(VDW )=1587.238 E(ELEC)=-25643.619 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=85.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.095 E(kin)=30.283 temperature=1.764 | | Etotal =98.331 grad(E)=0.371 E(BOND)=21.850 E(ANGL)=19.024 | | E(DIHE)=5.068 E(IMPR)=5.853 E(VDW )=68.434 E(ELEC)=127.490 | | E(HARM)=0.000 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=3.721 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.00613 -0.00303 0.01403 ang. mom. [amu A/ps] : -23843.38092 95853.55985 -16570.65007 kin. ener. [Kcal/mol] : 0.08377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18716.896 E(kin)=852.130 temperature=49.648 | | Etotal =-19569.026 grad(E)=13.699 E(BOND)=973.041 E(ANGL)=515.751 | | E(DIHE)=2856.396 E(IMPR)=115.712 E(VDW )=1544.938 E(ELEC)=-25664.191 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=81.968 | | 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 759983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19159.938 E(kin)=874.890 temperature=50.974 | | Etotal =-20034.828 grad(E)=11.232 E(BOND)=878.277 E(ANGL)=406.656 | | E(DIHE)=2850.817 E(IMPR)=94.030 E(VDW )=1651.112 E(ELEC)=-26011.164 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=86.711 | | 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)=-18996.704 E(kin)=912.251 temperature=53.151 | | Etotal =-19908.955 grad(E)=11.748 E(BOND)=873.261 E(ANGL)=428.677 | | E(DIHE)=2850.210 E(IMPR)=98.233 E(VDW )=1579.096 E(ELEC)=-25830.142 | | E(HARM)=0.000 E(CDIH)=8.379 E(NCS )=0.000 E(NOE )=83.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.724 E(kin)=30.912 temperature=1.801 | | Etotal =112.276 grad(E)=0.496 E(BOND)=21.873 E(ANGL)=21.304 | | E(DIHE)=3.986 E(IMPR)=4.089 E(VDW )=35.912 E(ELEC)=110.198 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=3.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19226.768 E(kin)=864.407 temperature=50.363 | | Etotal =-20091.175 grad(E)=10.913 E(BOND)=882.402 E(ANGL)=385.885 | | E(DIHE)=2865.973 E(IMPR)=93.016 E(VDW )=1728.642 E(ELEC)=-26134.222 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=80.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19199.161 E(kin)=865.820 temperature=50.446 | | Etotal =-20064.981 grad(E)=11.142 E(BOND)=857.846 E(ANGL)=406.259 | | E(DIHE)=2857.913 E(IMPR)=91.649 E(VDW )=1696.456 E(ELEC)=-26066.173 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=83.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.895 E(kin)=12.129 temperature=0.707 | | Etotal =22.520 grad(E)=0.255 E(BOND)=17.042 E(ANGL)=10.062 | | E(DIHE)=4.085 E(IMPR)=3.234 E(VDW )=21.594 E(ELEC)=40.842 | | E(HARM)=0.000 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=2.935 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19097.933 E(kin)=889.036 temperature=51.798 | | Etotal =-19986.968 grad(E)=11.445 E(BOND)=865.553 E(ANGL)=417.468 | | E(DIHE)=2854.062 E(IMPR)=94.941 E(VDW )=1637.776 E(ELEC)=-25948.158 | | E(HARM)=0.000 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=83.469 | | 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 100 steps ----------------------- | E(kin)+E(total)=140.271 E(kin)=33.019 temperature=1.924 | | Etotal =112.439 grad(E)=0.498 E(BOND)=21.067 E(ANGL)=20.080 | | E(DIHE)=5.579 E(IMPR)=4.943 E(VDW )=65.737 E(ELEC)=144.338 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=3.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19215.114 E(kin)=866.234 temperature=50.470 | | Etotal =-20081.348 grad(E)=10.947 E(BOND)=862.049 E(ANGL)=400.092 | | E(DIHE)=2858.963 E(IMPR)=88.264 E(VDW )=1669.100 E(ELEC)=-26054.683 | | E(HARM)=0.000 E(CDIH)=7.598 E(NCS )=0.000 E(NOE )=87.269 | | 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)=-19227.780 E(kin)=856.903 temperature=49.926 | | Etotal =-20084.683 grad(E)=11.058 E(BOND)=855.679 E(ANGL)=403.117 | | E(DIHE)=2860.508 E(IMPR)=89.274 E(VDW )=1709.898 E(ELEC)=-26093.356 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=83.556 | | 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)=6.928 E(kin)=10.258 temperature=0.598 | | Etotal =12.914 grad(E)=0.200 E(BOND)=18.507 E(ANGL)=7.842 | | E(DIHE)=2.582 E(IMPR)=2.196 E(VDW )=24.505 E(ELEC)=36.379 | | E(HARM)=0.000 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19141.215 E(kin)=878.325 temperature=51.174 | | Etotal =-20019.540 grad(E)=11.316 E(BOND)=862.262 E(ANGL)=412.684 | | E(DIHE)=2856.210 E(IMPR)=93.052 E(VDW )=1661.817 E(ELEC)=-25996.557 | | E(HARM)=0.000 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=83.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.923 E(kin)=31.486 temperature=1.835 | | Etotal =102.984 grad(E)=0.460 E(BOND)=20.778 E(ANGL)=18.305 | | E(DIHE)=5.675 E(IMPR)=5.003 E(VDW )=65.092 E(ELEC)=137.895 | | E(HARM)=0.000 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=3.363 | | 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 762045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19189.650 E(kin)=842.144 temperature=49.066 | | Etotal =-20031.794 grad(E)=11.578 E(BOND)=890.126 E(ANGL)=423.226 | | E(DIHE)=2857.772 E(IMPR)=94.631 E(VDW )=1716.938 E(ELEC)=-26102.337 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=78.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19206.630 E(kin)=855.082 temperature=49.820 | | Etotal =-20061.712 grad(E)=11.124 E(BOND)=855.129 E(ANGL)=404.585 | | E(DIHE)=2859.075 E(IMPR)=89.599 E(VDW )=1687.858 E(ELEC)=-26048.045 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=83.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.245 E(kin)=7.909 temperature=0.461 | | Etotal =12.373 grad(E)=0.169 E(BOND)=19.384 E(ANGL)=8.456 | | E(DIHE)=2.454 E(IMPR)=2.358 E(VDW )=14.217 E(ELEC)=24.539 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=4.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19157.569 E(kin)=872.514 temperature=50.836 | | Etotal =-20030.083 grad(E)=11.268 E(BOND)=860.479 E(ANGL)=410.659 | | E(DIHE)=2856.927 E(IMPR)=92.189 E(VDW )=1668.327 E(ELEC)=-26009.429 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=83.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=116.101 E(kin)=29.334 temperature=1.709 | | Etotal =91.247 grad(E)=0.416 E(BOND)=20.671 E(ANGL)=16.777 | | E(DIHE)=5.215 E(IMPR)=4.733 E(VDW )=57.926 E(ELEC)=122.102 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=3.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : -0.00713 -0.00391 -0.00799 ang. mom. [amu A/ps] : 29195.93915 -47499.49710 6871.21304 kin. ener. [Kcal/mol] : 0.04473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19608.779 E(kin)=423.015 temperature=24.646 | | Etotal =-20031.794 grad(E)=11.578 E(BOND)=890.126 E(ANGL)=423.226 | | E(DIHE)=2857.772 E(IMPR)=94.631 E(VDW )=1716.938 E(ELEC)=-26102.337 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=78.886 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20080.948 E(kin)=446.103 temperature=25.992 | | Etotal =-20527.050 grad(E)=7.968 E(BOND)=766.515 E(ANGL)=319.959 | | E(DIHE)=2853.932 E(IMPR)=69.349 E(VDW )=1713.522 E(ELEC)=-26341.475 | | E(HARM)=0.000 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=84.033 | | 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)=-19907.235 E(kin)=486.686 temperature=28.356 | | Etotal =-20393.921 grad(E)=8.722 E(BOND)=773.734 E(ANGL)=338.896 | | E(DIHE)=2855.426 E(IMPR)=73.572 E(VDW )=1690.534 E(ELEC)=-26213.535 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=80.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.103 E(kin)=31.731 temperature=1.849 | | Etotal =117.756 grad(E)=0.725 E(BOND)=25.308 E(ANGL)=22.961 | | E(DIHE)=2.576 E(IMPR)=4.743 E(VDW )=13.650 E(ELEC)=72.009 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=2.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20131.665 E(kin)=435.093 temperature=25.350 | | Etotal =-20566.758 grad(E)=7.667 E(BOND)=777.716 E(ANGL)=303.759 | | E(DIHE)=2862.011 E(IMPR)=70.008 E(VDW )=1810.924 E(ELEC)=-26480.957 | | E(HARM)=0.000 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=82.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20109.505 E(kin)=434.891 temperature=25.338 | | Etotal =-20544.396 grad(E)=7.871 E(BOND)=753.659 E(ANGL)=313.120 | | E(DIHE)=2858.344 E(IMPR)=68.799 E(VDW )=1778.055 E(ELEC)=-26404.406 | | E(HARM)=0.000 E(CDIH)=6.367 E(NCS )=0.000 E(NOE )=81.667 | | 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)=12.683 E(kin)=8.785 temperature=0.512 | | Etotal =14.843 grad(E)=0.266 E(BOND)=16.716 E(ANGL)=6.772 | | E(DIHE)=1.660 E(IMPR)=1.544 E(VDW )=33.952 E(ELEC)=49.997 | | E(HARM)=0.000 E(CDIH)=0.637 E(NCS )=0.000 E(NOE )=1.360 | | 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)=-20008.370 E(kin)=460.788 temperature=26.847 | | Etotal =-20469.158 grad(E)=8.296 E(BOND)=763.696 E(ANGL)=326.008 | | E(DIHE)=2856.885 E(IMPR)=71.185 E(VDW )=1734.294 E(ELEC)=-26308.971 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=81.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.346 E(kin)=34.824 temperature=2.029 | | Etotal =112.713 grad(E)=0.692 E(BOND)=23.680 E(ANGL)=21.275 | | E(DIHE)=2.612 E(IMPR)=4.258 E(VDW )=50.838 E(ELEC)=113.800 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=1.799 | | 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 765071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20126.215 E(kin)=441.234 temperature=25.708 | | Etotal =-20567.449 grad(E)=7.583 E(BOND)=764.987 E(ANGL)=308.465 | | E(DIHE)=2851.943 E(IMPR)=69.106 E(VDW )=1753.778 E(ELEC)=-26404.550 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=81.522 | | 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)=-20136.031 E(kin)=428.567 temperature=24.970 | | Etotal =-20564.599 grad(E)=7.759 E(BOND)=755.428 E(ANGL)=314.089 | | E(DIHE)=2855.828 E(IMPR)=68.565 E(VDW )=1775.653 E(ELEC)=-26422.434 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=81.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.756 E(kin)=7.708 temperature=0.449 | | Etotal =9.759 grad(E)=0.198 E(BOND)=14.774 E(ANGL)=5.148 | | E(DIHE)=3.531 E(IMPR)=1.470 E(VDW )=15.491 E(ELEC)=24.296 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=1.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20050.924 E(kin)=450.048 temperature=26.221 | | Etotal =-20500.972 grad(E)=8.117 E(BOND)=760.940 E(ANGL)=322.035 | | E(DIHE)=2856.532 E(IMPR)=70.312 E(VDW )=1748.080 E(ELEC)=-26346.792 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=81.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.649 E(kin)=32.542 temperature=1.896 | | Etotal =102.593 grad(E)=0.630 E(BOND)=21.489 E(ANGL)=18.498 | | E(DIHE)=2.992 E(IMPR)=3.786 E(VDW )=46.724 E(ELEC)=108.126 | | E(HARM)=0.000 E(CDIH)=0.645 E(NCS )=0.000 E(NOE )=1.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20106.132 E(kin)=416.888 temperature=24.289 | | Etotal =-20523.019 grad(E)=8.138 E(BOND)=768.342 E(ANGL)=326.556 | | E(DIHE)=2849.018 E(IMPR)=71.646 E(VDW )=1710.388 E(ELEC)=-26336.123 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=80.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20122.161 E(kin)=426.345 temperature=24.840 | | Etotal =-20548.505 grad(E)=7.826 E(BOND)=753.112 E(ANGL)=316.064 | | E(DIHE)=2848.518 E(IMPR)=69.911 E(VDW )=1721.605 E(ELEC)=-26345.922 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=81.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.000 E(kin)=4.958 temperature=0.289 | | Etotal =10.162 grad(E)=0.122 E(BOND)=14.882 E(ANGL)=4.461 | | E(DIHE)=1.492 E(IMPR)=1.514 E(VDW )=16.487 E(ELEC)=26.627 | | E(HARM)=0.000 E(CDIH)=0.557 E(NCS )=0.000 E(NOE )=1.768 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20068.733 E(kin)=444.122 temperature=25.876 | | Etotal =-20512.855 grad(E)=8.044 E(BOND)=758.983 E(ANGL)=320.542 | | E(DIHE)=2854.529 E(IMPR)=70.211 E(VDW )=1741.462 E(ELEC)=-26346.575 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=81.412 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.162 E(kin)=30.095 temperature=1.753 | | Etotal =91.343 grad(E)=0.563 E(BOND)=20.327 E(ANGL)=16.379 | | E(DIHE)=4.395 E(IMPR)=3.370 E(VDW )=42.857 E(ELEC)=94.582 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=1.856 | | 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] : 32.16433 -2.97260 16.46445 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20523.019 grad(E)=8.138 E(BOND)=768.342 E(ANGL)=326.556 | | E(DIHE)=2849.018 E(IMPR)=71.646 E(VDW )=1710.388 E(ELEC)=-26336.123 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=80.576 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20531.026 grad(E)=7.878 E(BOND)=764.684 E(ANGL)=323.147 | | E(DIHE)=2848.977 E(IMPR)=70.839 E(VDW )=1710.266 E(ELEC)=-26336.056 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=80.569 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20591.276 grad(E)=5.786 E(BOND)=735.825 E(ANGL)=297.713 | | E(DIHE)=2848.655 E(IMPR)=65.917 E(VDW )=1709.247 E(ELEC)=-26335.455 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=80.512 | | 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= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-20649.172 grad(E)=5.442 E(BOND)=696.884 E(ANGL)=275.109 | | E(DIHE)=2848.250 E(IMPR)=70.851 E(VDW )=1707.440 E(ELEC)=-26334.051 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=80.411 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20649.490 grad(E)=9.432 E(BOND)=673.622 E(ANGL)=273.809 | | E(DIHE)=2848.182 E(IMPR)=96.252 E(VDW )=1704.879 E(ELEC)=-26332.363 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=80.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20677.453 grad(E)=3.880 E(BOND)=681.531 E(ANGL)=272.637 | | E(DIHE)=2848.184 E(IMPR)=61.117 E(VDW )=1706.070 E(ELEC)=-26333.206 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=80.330 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20701.098 grad(E)=2.713 E(BOND)=669.374 E(ANGL)=265.930 | | E(DIHE)=2847.951 E(IMPR)=57.786 E(VDW )=1704.606 E(ELEC)=-26332.921 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=80.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-20717.997 grad(E)=2.948 E(BOND)=660.391 E(ANGL)=259.224 | | E(DIHE)=2847.678 E(IMPR)=58.665 E(VDW )=1702.223 E(ELEC)=-26332.408 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=80.118 | | 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= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-20715.563 grad(E)=6.330 E(BOND)=656.967 E(ANGL)=254.887 | | E(DIHE)=2847.918 E(IMPR)=73.761 E(VDW )=1698.878 E(ELEC)=-26333.928 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=79.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-20729.111 grad(E)=2.583 E(BOND)=657.326 E(ANGL)=256.122 | | E(DIHE)=2847.695 E(IMPR)=56.226 E(VDW )=1700.574 E(ELEC)=-26333.127 | | E(HARM)=0.000 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=80.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-20741.169 grad(E)=1.893 E(BOND)=653.519 E(ANGL)=253.055 | | E(DIHE)=2848.038 E(IMPR)=54.328 E(VDW )=1698.856 E(ELEC)=-26334.883 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=79.929 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-20743.640 grad(E)=2.663 E(BOND)=652.299 E(ANGL)=251.790 | | E(DIHE)=2848.346 E(IMPR)=56.459 E(VDW )=1697.716 E(ELEC)=-26336.113 | | E(HARM)=0.000 E(CDIH)=5.992 E(NCS )=0.000 E(NOE )=79.872 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-20762.025 grad(E)=1.769 E(BOND)=649.241 E(ANGL)=247.917 | | E(DIHE)=2848.213 E(IMPR)=53.392 E(VDW )=1694.803 E(ELEC)=-26341.465 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=79.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20763.418 grad(E)=2.207 E(BOND)=649.782 E(ANGL)=247.535 | | E(DIHE)=2848.250 E(IMPR)=54.624 E(VDW )=1693.868 E(ELEC)=-26343.388 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=79.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20776.383 grad(E)=2.885 E(BOND)=648.823 E(ANGL)=244.492 | | E(DIHE)=2848.187 E(IMPR)=55.876 E(VDW )=1691.562 E(ELEC)=-26351.206 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=79.736 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-20776.409 grad(E)=2.759 E(BOND)=648.690 E(ANGL)=244.518 | | E(DIHE)=2848.186 E(IMPR)=55.538 E(VDW )=1691.650 E(ELEC)=-26350.870 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=79.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-20786.963 grad(E)=3.093 E(BOND)=651.385 E(ANGL)=243.109 | | E(DIHE)=2848.168 E(IMPR)=55.416 E(VDW )=1689.696 E(ELEC)=-26360.433 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=79.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20787.349 grad(E)=2.567 E(BOND)=650.600 E(ANGL)=243.100 | | E(DIHE)=2848.163 E(IMPR)=54.036 E(VDW )=1689.963 E(ELEC)=-26358.925 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=79.713 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-20800.990 grad(E)=1.866 E(BOND)=650.685 E(ANGL)=241.324 | | E(DIHE)=2847.945 E(IMPR)=52.746 E(VDW )=1688.778 E(ELEC)=-26367.826 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=79.642 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-20804.267 grad(E)=2.651 E(BOND)=652.702 E(ANGL)=241.567 | | E(DIHE)=2847.819 E(IMPR)=55.151 E(VDW )=1688.122 E(ELEC)=-26374.797 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=79.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-20814.592 grad(E)=3.348 E(BOND)=657.569 E(ANGL)=242.819 | | E(DIHE)=2847.397 E(IMPR)=57.588 E(VDW )=1687.458 E(ELEC)=-26392.546 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=79.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-20816.440 grad(E)=2.293 E(BOND)=655.172 E(ANGL)=241.902 | | E(DIHE)=2847.495 E(IMPR)=53.948 E(VDW )=1687.503 E(ELEC)=-26387.580 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=79.511 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20827.714 grad(E)=1.403 E(BOND)=656.372 E(ANGL)=240.955 | | E(DIHE)=2846.996 E(IMPR)=52.121 E(VDW )=1687.291 E(ELEC)=-26396.795 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=79.463 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-20828.387 grad(E)=1.694 E(BOND)=657.713 E(ANGL)=241.173 | | E(DIHE)=2846.865 E(IMPR)=52.744 E(VDW )=1687.322 E(ELEC)=-26399.656 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=79.453 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-20835.711 grad(E)=1.560 E(BOND)=657.569 E(ANGL)=240.348 | | E(DIHE)=2846.485 E(IMPR)=51.984 E(VDW )=1687.280 E(ELEC)=-26404.818 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=79.527 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20835.824 grad(E)=1.763 E(BOND)=657.789 E(ANGL)=240.379 | | E(DIHE)=2846.440 E(IMPR)=52.369 E(VDW )=1687.296 E(ELEC)=-26405.541 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=79.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-20842.316 grad(E)=2.468 E(BOND)=656.124 E(ANGL)=239.798 | | E(DIHE)=2846.086 E(IMPR)=53.625 E(VDW )=1687.603 E(ELEC)=-26410.857 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=79.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20842.422 grad(E)=2.182 E(BOND)=656.150 E(ANGL)=239.763 | | E(DIHE)=2846.123 E(IMPR)=52.940 E(VDW )=1687.548 E(ELEC)=-26410.260 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=79.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-20850.867 grad(E)=1.372 E(BOND)=654.336 E(ANGL)=239.480 | | E(DIHE)=2845.709 E(IMPR)=51.361 E(VDW )=1688.140 E(ELEC)=-26415.187 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=79.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20851.583 grad(E)=1.708 E(BOND)=654.248 E(ANGL)=239.839 | | E(DIHE)=2845.566 E(IMPR)=52.096 E(VDW )=1688.461 E(ELEC)=-26417.097 | | E(HARM)=0.000 E(CDIH)=5.576 E(NCS )=0.000 E(NOE )=79.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-20858.965 grad(E)=1.285 E(BOND)=651.809 E(ANGL)=239.363 | | E(DIHE)=2845.291 E(IMPR)=51.484 E(VDW )=1689.043 E(ELEC)=-26421.440 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=79.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20859.799 grad(E)=1.708 E(BOND)=651.584 E(ANGL)=239.626 | | E(DIHE)=2845.181 E(IMPR)=52.255 E(VDW )=1689.405 E(ELEC)=-26423.469 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=79.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-20857.592 grad(E)=4.027 E(BOND)=651.367 E(ANGL)=239.665 | | E(DIHE)=2845.300 E(IMPR)=58.850 E(VDW )=1690.696 E(ELEC)=-26429.269 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=79.740 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-20863.421 grad(E)=1.497 E(BOND)=650.819 E(ANGL)=239.260 | | E(DIHE)=2845.219 E(IMPR)=51.732 E(VDW )=1689.902 E(ELEC)=-26426.029 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=79.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-20867.596 grad(E)=1.016 E(BOND)=649.859 E(ANGL)=238.344 | | E(DIHE)=2845.253 E(IMPR)=50.908 E(VDW )=1690.402 E(ELEC)=-26427.973 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=79.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-20869.017 grad(E)=1.369 E(BOND)=649.706 E(ANGL)=237.999 | | E(DIHE)=2845.316 E(IMPR)=51.315 E(VDW )=1690.982 E(ELEC)=-26429.938 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=79.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-20874.976 grad(E)=1.401 E(BOND)=649.255 E(ANGL)=236.618 | | E(DIHE)=2845.229 E(IMPR)=51.469 E(VDW )=1692.207 E(ELEC)=-26435.407 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=79.849 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-20875.439 grad(E)=1.849 E(BOND)=649.543 E(ANGL)=236.453 | | E(DIHE)=2845.214 E(IMPR)=52.358 E(VDW )=1692.713 E(ELEC)=-26437.407 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=79.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-20878.951 grad(E)=2.298 E(BOND)=651.768 E(ANGL)=236.330 | | E(DIHE)=2845.391 E(IMPR)=53.593 E(VDW )=1694.821 E(ELEC)=-26446.746 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=79.993 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-20879.858 grad(E)=1.474 E(BOND)=650.735 E(ANGL)=236.147 | | E(DIHE)=2845.329 E(IMPR)=51.841 E(VDW )=1694.117 E(ELEC)=-26443.841 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=79.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-20884.028 grad(E)=1.057 E(BOND)=651.356 E(ANGL)=235.601 | | E(DIHE)=2845.405 E(IMPR)=51.491 E(VDW )=1694.993 E(ELEC)=-26448.750 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=80.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-20885.287 grad(E)=1.511 E(BOND)=652.644 E(ANGL)=235.561 | | E(DIHE)=2845.512 E(IMPR)=52.449 E(VDW )=1695.890 E(ELEC)=-26453.297 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=80.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-20888.842 grad(E)=2.113 E(BOND)=654.889 E(ANGL)=234.902 | | E(DIHE)=2845.333 E(IMPR)=54.145 E(VDW )=1697.981 E(ELEC)=-26462.091 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=80.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-20889.323 grad(E)=1.521 E(BOND)=654.007 E(ANGL)=234.878 | | E(DIHE)=2845.370 E(IMPR)=52.870 E(VDW )=1697.410 E(ELEC)=-26459.840 | | E(HARM)=0.000 E(CDIH)=5.810 E(NCS )=0.000 E(NOE )=80.172 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-20893.681 grad(E)=1.190 E(BOND)=654.720 E(ANGL)=233.825 | | E(DIHE)=2845.170 E(IMPR)=52.794 E(VDW )=1699.215 E(ELEC)=-26465.386 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=80.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-20893.709 grad(E)=1.287 E(BOND)=654.864 E(ANGL)=233.799 | | E(DIHE)=2845.160 E(IMPR)=52.968 E(VDW )=1699.382 E(ELEC)=-26465.865 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=80.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-20897.918 grad(E)=0.851 E(BOND)=654.934 E(ANGL)=233.101 | | E(DIHE)=2844.920 E(IMPR)=52.110 E(VDW )=1701.028 E(ELEC)=-26470.155 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=80.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-20898.455 grad(E)=1.104 E(BOND)=655.501 E(ANGL)=233.069 | | E(DIHE)=2844.831 E(IMPR)=52.310 E(VDW )=1701.915 E(ELEC)=-26472.319 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=80.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-20902.257 grad(E)=1.235 E(BOND)=655.824 E(ANGL)=233.009 | | E(DIHE)=2844.837 E(IMPR)=52.089 E(VDW )=1704.024 E(ELEC)=-26478.376 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=80.401 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-20902.288 grad(E)=1.353 E(BOND)=655.958 E(ANGL)=233.069 | | E(DIHE)=2844.842 E(IMPR)=52.227 E(VDW )=1704.244 E(ELEC)=-26478.977 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=80.404 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-20904.729 grad(E)=1.825 E(BOND)=656.191 E(ANGL)=233.587 | | E(DIHE)=2844.890 E(IMPR)=52.805 E(VDW )=1706.905 E(ELEC)=-26485.417 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=80.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-20905.100 grad(E)=1.289 E(BOND)=655.969 E(ANGL)=233.340 | | E(DIHE)=2844.871 E(IMPR)=51.934 E(VDW )=1706.174 E(ELEC)=-26483.704 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=80.436 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-20908.648 grad(E)=0.915 E(BOND)=654.737 E(ANGL)=233.300 | | E(DIHE)=2844.752 E(IMPR)=51.406 E(VDW )=1708.187 E(ELEC)=-26487.249 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=80.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-20909.290 grad(E)=1.253 E(BOND)=654.439 E(ANGL)=233.569 | | E(DIHE)=2844.693 E(IMPR)=51.820 E(VDW )=1709.535 E(ELEC)=-26489.518 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=80.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-20911.368 grad(E)=1.877 E(BOND)=652.855 E(ANGL)=233.253 | | E(DIHE)=2844.675 E(IMPR)=52.817 E(VDW )=1712.964 E(ELEC)=-26494.200 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=80.608 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-20911.975 grad(E)=1.207 E(BOND)=653.132 E(ANGL)=233.208 | | E(DIHE)=2844.673 E(IMPR)=51.645 E(VDW )=1711.831 E(ELEC)=-26492.695 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=80.577 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-20914.392 grad(E)=1.070 E(BOND)=652.160 E(ANGL)=232.640 | | E(DIHE)=2844.721 E(IMPR)=51.523 E(VDW )=1714.086 E(ELEC)=-26495.925 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=80.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-20914.394 grad(E)=1.038 E(BOND)=652.172 E(ANGL)=232.647 | | E(DIHE)=2844.719 E(IMPR)=51.484 E(VDW )=1714.020 E(ELEC)=-26495.833 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=80.621 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-20916.462 grad(E)=0.913 E(BOND)=652.019 E(ANGL)=232.334 | | E(DIHE)=2844.628 E(IMPR)=51.362 E(VDW )=1715.652 E(ELEC)=-26498.930 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=80.641 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-20916.514 grad(E)=1.065 E(BOND)=652.062 E(ANGL)=232.322 | | E(DIHE)=2844.613 E(IMPR)=51.543 E(VDW )=1715.961 E(ELEC)=-26499.502 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=80.646 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-20918.757 grad(E)=0.960 E(BOND)=652.324 E(ANGL)=232.249 | | E(DIHE)=2844.410 E(IMPR)=51.540 E(VDW )=1717.964 E(ELEC)=-26503.683 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=80.662 | | 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= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-20918.765 grad(E)=1.017 E(BOND)=652.366 E(ANGL)=232.263 | | E(DIHE)=2844.399 E(IMPR)=51.622 E(VDW )=1718.091 E(ELEC)=-26503.942 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=80.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-20921.531 grad(E)=0.751 E(BOND)=652.338 E(ANGL)=232.231 | | E(DIHE)=2844.307 E(IMPR)=51.152 E(VDW )=1720.134 E(ELEC)=-26508.037 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=80.653 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-20921.909 grad(E)=1.015 E(BOND)=652.630 E(ANGL)=232.446 | | E(DIHE)=2844.269 E(IMPR)=51.392 E(VDW )=1721.253 E(ELEC)=-26510.206 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=80.653 | | 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= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-20923.154 grad(E)=1.975 E(BOND)=653.260 E(ANGL)=232.289 | | E(DIHE)=2844.157 E(IMPR)=52.756 E(VDW )=1724.647 E(ELEC)=-26516.550 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=80.550 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-20923.858 grad(E)=1.176 E(BOND)=652.785 E(ANGL)=232.199 | | E(DIHE)=2844.193 E(IMPR)=51.506 E(VDW )=1723.347 E(ELEC)=-26514.171 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=80.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-20926.003 grad(E)=0.767 E(BOND)=653.352 E(ANGL)=231.978 | | E(DIHE)=2844.146 E(IMPR)=51.021 E(VDW )=1725.482 E(ELEC)=-26518.252 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=80.498 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-20926.025 grad(E)=0.843 E(BOND)=653.472 E(ANGL)=231.990 | | E(DIHE)=2844.142 E(IMPR)=51.081 E(VDW )=1725.728 E(ELEC)=-26518.711 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=80.488 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-20927.760 grad(E)=0.616 E(BOND)=653.819 E(ANGL)=231.752 | | E(DIHE)=2844.231 E(IMPR)=50.813 E(VDW )=1726.993 E(ELEC)=-26521.542 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=80.442 | | 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= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-20928.594 grad(E)=0.890 E(BOND)=654.797 E(ANGL)=231.764 | | E(DIHE)=2844.375 E(IMPR)=50.964 E(VDW )=1728.721 E(ELEC)=-26525.289 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=80.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-20930.295 grad(E)=1.442 E(BOND)=655.800 E(ANGL)=231.845 | | E(DIHE)=2844.516 E(IMPR)=51.694 E(VDW )=1731.911 E(ELEC)=-26532.074 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=80.317 | | 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= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-20930.514 grad(E)=1.055 E(BOND)=655.410 E(ANGL)=231.734 | | E(DIHE)=2844.472 E(IMPR)=51.121 E(VDW )=1731.087 E(ELEC)=-26530.362 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=80.333 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-20932.246 grad(E)=1.023 E(BOND)=655.739 E(ANGL)=231.854 | | E(DIHE)=2844.564 E(IMPR)=50.954 E(VDW )=1733.495 E(ELEC)=-26534.861 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=80.294 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-20932.263 grad(E)=0.927 E(BOND)=655.676 E(ANGL)=231.820 | | E(DIHE)=2844.555 E(IMPR)=50.863 E(VDW )=1733.276 E(ELEC)=-26534.460 | | E(HARM)=0.000 E(CDIH)=5.711 E(NCS )=0.000 E(NOE )=80.297 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-20934.028 grad(E)=0.677 E(BOND)=655.401 E(ANGL)=231.617 | | E(DIHE)=2844.462 E(IMPR)=50.534 E(VDW )=1734.958 E(ELEC)=-26536.956 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=80.271 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-20934.221 grad(E)=0.889 E(BOND)=655.423 E(ANGL)=231.623 | | E(DIHE)=2844.429 E(IMPR)=50.714 E(VDW )=1735.748 E(ELEC)=-26538.098 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=80.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-20935.653 grad(E)=1.219 E(BOND)=655.114 E(ANGL)=231.229 | | E(DIHE)=2844.430 E(IMPR)=51.043 E(VDW )=1737.929 E(ELEC)=-26541.160 | | E(HARM)=0.000 E(CDIH)=5.526 E(NCS )=0.000 E(NOE )=80.237 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-20935.715 grad(E)=1.002 E(BOND)=655.106 E(ANGL)=231.253 | | E(DIHE)=2844.428 E(IMPR)=50.797 E(VDW )=1737.551 E(ELEC)=-26540.642 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=80.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-20937.337 grad(E)=0.709 E(BOND)=654.995 E(ANGL)=231.154 | | E(DIHE)=2844.528 E(IMPR)=50.350 E(VDW )=1739.354 E(ELEC)=-26543.387 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=80.242 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-20937.349 grad(E)=0.771 E(BOND)=655.018 E(ANGL)=231.164 | | E(DIHE)=2844.539 E(IMPR)=50.388 E(VDW )=1739.526 E(ELEC)=-26543.644 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=80.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-20938.752 grad(E)=0.566 E(BOND)=654.860 E(ANGL)=231.282 | | E(DIHE)=2844.413 E(IMPR)=50.185 E(VDW )=1740.741 E(ELEC)=-26545.959 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=80.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-20939.126 grad(E)=0.816 E(BOND)=654.982 E(ANGL)=231.572 | | E(DIHE)=2844.314 E(IMPR)=50.336 E(VDW )=1741.795 E(ELEC)=-26547.916 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=80.305 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-20939.537 grad(E)=1.514 E(BOND)=655.148 E(ANGL)=232.008 | | E(DIHE)=2844.112 E(IMPR)=51.182 E(VDW )=1744.331 E(ELEC)=-26552.358 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=80.394 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-20940.131 grad(E)=0.783 E(BOND)=654.942 E(ANGL)=231.729 | | E(DIHE)=2844.195 E(IMPR)=50.290 E(VDW )=1743.215 E(ELEC)=-26550.429 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=80.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-20941.496 grad(E)=0.527 E(BOND)=654.642 E(ANGL)=231.408 | | E(DIHE)=2844.226 E(IMPR)=50.142 E(VDW )=1744.656 E(ELEC)=-26552.545 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=80.398 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-20941.836 grad(E)=0.717 E(BOND)=654.651 E(ANGL)=231.341 | | E(DIHE)=2844.258 E(IMPR)=50.294 E(VDW )=1745.845 E(ELEC)=-26554.251 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=80.436 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-20943.438 grad(E)=0.767 E(BOND)=654.530 E(ANGL)=230.982 | | E(DIHE)=2844.594 E(IMPR)=49.996 E(VDW )=1748.341 E(ELEC)=-26557.829 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=80.448 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-20943.469 grad(E)=0.882 E(BOND)=654.569 E(ANGL)=230.966 | | E(DIHE)=2844.650 E(IMPR)=50.062 E(VDW )=1748.749 E(ELEC)=-26558.401 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=80.450 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-20944.403 grad(E)=1.216 E(BOND)=655.290 E(ANGL)=230.784 | | E(DIHE)=2844.895 E(IMPR)=50.263 E(VDW )=1751.821 E(ELEC)=-26563.340 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=80.453 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-20944.612 grad(E)=0.809 E(BOND)=654.989 E(ANGL)=230.784 | | E(DIHE)=2844.819 E(IMPR)=49.869 E(VDW )=1750.889 E(ELEC)=-26561.861 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=80.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-20945.853 grad(E)=0.567 E(BOND)=655.620 E(ANGL)=230.554 | | E(DIHE)=2844.873 E(IMPR)=49.757 E(VDW )=1752.717 E(ELEC)=-26565.301 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=80.452 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-20945.976 grad(E)=0.730 E(BOND)=655.992 E(ANGL)=230.521 | | E(DIHE)=2844.900 E(IMPR)=49.930 E(VDW )=1753.512 E(ELEC)=-26566.774 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=80.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-20947.167 grad(E)=0.730 E(BOND)=656.631 E(ANGL)=230.209 | | E(DIHE)=2845.030 E(IMPR)=50.038 E(VDW )=1755.570 E(ELEC)=-26570.635 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=80.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-20947.172 grad(E)=0.781 E(BOND)=656.698 E(ANGL)=230.197 | | E(DIHE)=2845.041 E(IMPR)=50.092 E(VDW )=1755.721 E(ELEC)=-26570.915 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=80.469 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-20948.326 grad(E)=0.748 E(BOND)=657.049 E(ANGL)=229.835 | | E(DIHE)=2845.238 E(IMPR)=50.175 E(VDW )=1757.927 E(ELEC)=-26574.537 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=80.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-20948.327 grad(E)=0.722 E(BOND)=657.028 E(ANGL)=229.842 | | E(DIHE)=2845.231 E(IMPR)=50.147 E(VDW )=1757.850 E(ELEC)=-26574.412 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=80.480 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-20949.552 grad(E)=0.673 E(BOND)=656.829 E(ANGL)=229.512 | | E(DIHE)=2845.270 E(IMPR)=50.261 E(VDW )=1759.674 E(ELEC)=-26577.027 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=80.465 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-20949.625 grad(E)=0.853 E(BOND)=656.840 E(ANGL)=229.460 | | E(DIHE)=2845.284 E(IMPR)=50.465 E(VDW )=1760.250 E(ELEC)=-26577.839 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=80.461 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-20950.647 grad(E)=0.926 E(BOND)=656.873 E(ANGL)=229.417 | | E(DIHE)=2845.280 E(IMPR)=50.711 E(VDW )=1762.664 E(ELEC)=-26581.464 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=80.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-20950.695 grad(E)=0.750 E(BOND)=656.828 E(ANGL)=229.398 | | E(DIHE)=2845.279 E(IMPR)=50.515 E(VDW )=1762.237 E(ELEC)=-26580.832 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=80.423 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-20951.876 grad(E)=0.527 E(BOND)=656.810 E(ANGL)=229.529 | | E(DIHE)=2845.363 E(IMPR)=50.252 E(VDW )=1763.741 E(ELEC)=-26583.445 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=80.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-20952.145 grad(E)=0.730 E(BOND)=656.971 E(ANGL)=229.759 | | E(DIHE)=2845.433 E(IMPR)=50.336 E(VDW )=1764.901 E(ELEC)=-26585.419 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=80.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-20952.829 grad(E)=1.214 E(BOND)=656.816 E(ANGL)=230.244 | | E(DIHE)=2845.582 E(IMPR)=50.629 E(VDW )=1767.414 E(ELEC)=-26589.326 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=80.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-20953.061 grad(E)=0.770 E(BOND)=656.789 E(ANGL)=230.031 | | E(DIHE)=2845.529 E(IMPR)=50.216 E(VDW )=1766.564 E(ELEC)=-26588.021 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=80.303 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-20954.125 grad(E)=0.538 E(BOND)=656.367 E(ANGL)=230.163 | | E(DIHE)=2845.567 E(IMPR)=50.045 E(VDW )=1768.243 E(ELEC)=-26590.265 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=80.263 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-20954.154 grad(E)=0.624 E(BOND)=656.331 E(ANGL)=230.217 | | E(DIHE)=2845.576 E(IMPR)=50.106 E(VDW )=1768.571 E(ELEC)=-26590.697 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=80.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-20955.178 grad(E)=0.451 E(BOND)=655.813 E(ANGL)=230.069 | | E(DIHE)=2845.632 E(IMPR)=50.045 E(VDW )=1769.898 E(ELEC)=-26592.312 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=80.199 | | 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= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-20955.399 grad(E)=0.633 E(BOND)=655.595 E(ANGL)=230.071 | | E(DIHE)=2845.681 E(IMPR)=50.225 E(VDW )=1770.877 E(ELEC)=-26593.483 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=80.160 | | 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= 109 ------ stepsize= 0.0004 ----------------------- | Etotal =-20956.591 grad(E)=0.716 E(BOND)=655.638 E(ANGL)=230.157 | | E(DIHE)=2845.816 E(IMPR)=50.276 E(VDW )=1773.223 E(ELEC)=-26597.248 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=80.034 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-20956.594 grad(E)=0.686 E(BOND)=655.621 E(ANGL)=230.143 | | E(DIHE)=2845.810 E(IMPR)=50.251 E(VDW )=1773.126 E(ELEC)=-26597.093 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=80.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-20957.290 grad(E)=1.108 E(BOND)=656.125 E(ANGL)=230.376 | | E(DIHE)=2846.003 E(IMPR)=50.700 E(VDW )=1775.381 E(ELEC)=-26601.257 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=79.934 | | 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= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-20957.437 grad(E)=0.753 E(BOND)=655.911 E(ANGL)=230.256 | | E(DIHE)=2845.945 E(IMPR)=50.346 E(VDW )=1774.712 E(ELEC)=-26600.035 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=79.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-20958.509 grad(E)=0.509 E(BOND)=656.344 E(ANGL)=230.414 | | E(DIHE)=2846.068 E(IMPR)=50.220 E(VDW )=1776.365 E(ELEC)=-26603.228 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=79.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-20958.594 grad(E)=0.633 E(BOND)=656.596 E(ANGL)=230.532 | | E(DIHE)=2846.117 E(IMPR)=50.320 E(VDW )=1776.989 E(ELEC)=-26604.415 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=79.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-20959.474 grad(E)=0.730 E(BOND)=656.787 E(ANGL)=230.405 | | E(DIHE)=2846.221 E(IMPR)=50.280 E(VDW )=1778.606 E(ELEC)=-26607.004 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=79.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-20959.477 grad(E)=0.776 E(BOND)=656.811 E(ANGL)=230.404 | | E(DIHE)=2846.228 E(IMPR)=50.309 E(VDW )=1778.711 E(ELEC)=-26607.170 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=79.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-20960.421 grad(E)=0.555 E(BOND)=657.165 E(ANGL)=230.229 | | E(DIHE)=2846.387 E(IMPR)=49.949 E(VDW )=1780.442 E(ELEC)=-26609.833 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=79.747 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-20960.426 grad(E)=0.593 E(BOND)=657.206 E(ANGL)=230.227 | | E(DIHE)=2846.399 E(IMPR)=49.958 E(VDW )=1780.571 E(ELEC)=-26610.030 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=79.743 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-20961.254 grad(E)=0.450 E(BOND)=657.575 E(ANGL)=230.077 | | E(DIHE)=2846.423 E(IMPR)=49.875 E(VDW )=1781.695 E(ELEC)=-26612.153 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=79.751 | | 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= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-20961.555 grad(E)=0.676 E(BOND)=658.159 E(ANGL)=230.031 | | E(DIHE)=2846.453 E(IMPR)=50.027 E(VDW )=1782.909 E(ELEC)=-26614.415 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=79.761 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-20962.020 grad(E)=1.170 E(BOND)=659.133 E(ANGL)=230.212 | | E(DIHE)=2846.415 E(IMPR)=50.564 E(VDW )=1785.304 E(ELEC)=-26618.960 | | E(HARM)=0.000 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=79.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-20962.266 grad(E)=0.694 E(BOND)=658.707 E(ANGL)=230.102 | | E(DIHE)=2846.427 E(IMPR)=50.070 E(VDW )=1784.411 E(ELEC)=-26617.281 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=79.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-20963.185 grad(E)=0.490 E(BOND)=658.908 E(ANGL)=230.259 | | E(DIHE)=2846.476 E(IMPR)=49.884 E(VDW )=1785.915 E(ELEC)=-26619.938 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=79.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-20963.270 grad(E)=0.629 E(BOND)=659.066 E(ANGL)=230.373 | | E(DIHE)=2846.499 E(IMPR)=49.960 E(VDW )=1786.543 E(ELEC)=-26621.032 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=79.871 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-20964.283 grad(E)=0.540 E(BOND)=658.771 E(ANGL)=230.285 | | E(DIHE)=2846.680 E(IMPR)=49.746 E(VDW )=1788.243 E(ELEC)=-26623.383 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=79.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-20964.337 grad(E)=0.672 E(BOND)=658.750 E(ANGL)=230.304 | | E(DIHE)=2846.737 E(IMPR)=49.802 E(VDW )=1788.745 E(ELEC)=-26624.068 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=79.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-20964.726 grad(E)=1.102 E(BOND)=658.261 E(ANGL)=230.059 | | E(DIHE)=2846.940 E(IMPR)=50.225 E(VDW )=1790.971 E(ELEC)=-26626.669 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=80.005 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-20964.989 grad(E)=0.625 E(BOND)=658.385 E(ANGL)=230.107 | | E(DIHE)=2846.859 E(IMPR)=49.774 E(VDW )=1790.099 E(ELEC)=-26625.661 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=79.980 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-20965.787 grad(E)=0.409 E(BOND)=657.955 E(ANGL)=229.997 | | E(DIHE)=2846.889 E(IMPR)=49.630 E(VDW )=1791.271 E(ELEC)=-26627.013 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=80.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-20965.933 grad(E)=0.541 E(BOND)=657.797 E(ANGL)=229.995 | | E(DIHE)=2846.913 E(IMPR)=49.695 E(VDW )=1792.040 E(ELEC)=-26627.885 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=80.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-20966.812 grad(E)=0.477 E(BOND)=657.496 E(ANGL)=230.230 | | E(DIHE)=2846.962 E(IMPR)=49.649 E(VDW )=1793.545 E(ELEC)=-26630.244 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=80.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-20966.879 grad(E)=0.617 E(BOND)=657.464 E(ANGL)=230.368 | | E(DIHE)=2846.983 E(IMPR)=49.738 E(VDW )=1794.099 E(ELEC)=-26631.100 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=80.072 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-20967.489 grad(E)=0.891 E(BOND)=657.540 E(ANGL)=230.559 | | E(DIHE)=2847.241 E(IMPR)=49.885 E(VDW )=1796.091 E(ELEC)=-26634.424 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=80.114 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-20967.578 grad(E)=0.637 E(BOND)=657.477 E(ANGL)=230.479 | | E(DIHE)=2847.172 E(IMPR)=49.681 E(VDW )=1795.565 E(ELEC)=-26633.555 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=80.102 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-20968.397 grad(E)=0.561 E(BOND)=657.633 E(ANGL)=230.202 | | E(DIHE)=2847.375 E(IMPR)=49.689 E(VDW )=1797.009 E(ELEC)=-26635.946 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=80.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-20968.422 grad(E)=0.663 E(BOND)=657.703 E(ANGL)=230.166 | | E(DIHE)=2847.419 E(IMPR)=49.769 E(VDW )=1797.315 E(ELEC)=-26636.444 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=80.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-20969.124 grad(E)=0.748 E(BOND)=657.975 E(ANGL)=229.833 | | E(DIHE)=2847.498 E(IMPR)=49.880 E(VDW )=1799.098 E(ELEC)=-26639.133 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=80.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-20969.145 grad(E)=0.633 E(BOND)=657.914 E(ANGL)=229.866 | | E(DIHE)=2847.486 E(IMPR)=49.784 E(VDW )=1798.839 E(ELEC)=-26638.746 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=80.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-20969.935 grad(E)=0.475 E(BOND)=658.050 E(ANGL)=229.741 | | E(DIHE)=2847.496 E(IMPR)=49.682 E(VDW )=1800.253 E(ELEC)=-26640.961 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=80.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-20969.966 grad(E)=0.569 E(BOND)=658.124 E(ANGL)=229.735 | | E(DIHE)=2847.500 E(IMPR)=49.743 E(VDW )=1800.598 E(ELEC)=-26641.494 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=80.382 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-20970.723 grad(E)=0.499 E(BOND)=658.481 E(ANGL)=229.864 | | E(DIHE)=2847.638 E(IMPR)=49.539 E(VDW )=1802.063 E(ELEC)=-26644.281 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=80.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-20970.743 grad(E)=0.582 E(BOND)=658.583 E(ANGL)=229.912 | | E(DIHE)=2847.666 E(IMPR)=49.562 E(VDW )=1802.347 E(ELEC)=-26644.814 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=80.508 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-20971.251 grad(E)=0.829 E(BOND)=659.147 E(ANGL)=230.049 | | E(DIHE)=2847.839 E(IMPR)=49.658 E(VDW )=1804.009 E(ELEC)=-26648.080 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=80.569 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-20971.320 grad(E)=0.596 E(BOND)=658.967 E(ANGL)=229.989 | | E(DIHE)=2847.793 E(IMPR)=49.500 E(VDW )=1803.578 E(ELEC)=-26647.240 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=80.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-20972.061 grad(E)=0.398 E(BOND)=659.312 E(ANGL)=229.942 | | E(DIHE)=2847.780 E(IMPR)=49.417 E(VDW )=1804.829 E(ELEC)=-26649.478 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=80.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-20972.125 grad(E)=0.499 E(BOND)=659.524 E(ANGL)=229.967 | | E(DIHE)=2847.777 E(IMPR)=49.481 E(VDW )=1805.329 E(ELEC)=-26650.362 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=80.556 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-20972.779 grad(E)=0.559 E(BOND)=659.374 E(ANGL)=229.858 | | E(DIHE)=2847.765 E(IMPR)=49.544 E(VDW )=1806.600 E(ELEC)=-26652.033 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=80.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-20972.793 grad(E)=0.648 E(BOND)=659.374 E(ANGL)=229.855 | | E(DIHE)=2847.764 E(IMPR)=49.607 E(VDW )=1806.820 E(ELEC)=-26652.319 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=80.537 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-20973.389 grad(E)=0.563 E(BOND)=659.232 E(ANGL)=229.837 | | E(DIHE)=2847.864 E(IMPR)=49.482 E(VDW )=1808.347 E(ELEC)=-26654.172 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=80.497 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-20973.396 grad(E)=0.504 E(BOND)=659.231 E(ANGL)=229.830 | | E(DIHE)=2847.854 E(IMPR)=49.455 E(VDW )=1808.196 E(ELEC)=-26653.991 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=80.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-20973.952 grad(E)=0.372 E(BOND)=659.079 E(ANGL)=229.764 | | E(DIHE)=2847.913 E(IMPR)=49.402 E(VDW )=1809.019 E(ELEC)=-26655.085 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=80.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-20974.175 grad(E)=0.547 E(BOND)=659.044 E(ANGL)=229.783 | | E(DIHE)=2847.984 E(IMPR)=49.495 E(VDW )=1809.975 E(ELEC)=-26656.341 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=80.383 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-20974.414 grad(E)=0.978 E(BOND)=659.020 E(ANGL)=230.029 | | E(DIHE)=2848.099 E(IMPR)=49.721 E(VDW )=1811.655 E(ELEC)=-26658.679 | | E(HARM)=0.000 E(CDIH)=5.510 E(NCS )=0.000 E(NOE )=80.231 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-20974.635 grad(E)=0.538 E(BOND)=658.974 E(ANGL)=229.890 | | E(DIHE)=2848.049 E(IMPR)=49.415 E(VDW )=1810.964 E(ELEC)=-26657.725 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=80.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-20975.255 grad(E)=0.367 E(BOND)=658.714 E(ANGL)=229.970 | | E(DIHE)=2848.108 E(IMPR)=49.227 E(VDW )=1811.820 E(ELEC)=-26658.788 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=80.201 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-20975.340 grad(E)=0.488 E(BOND)=658.651 E(ANGL)=230.062 | | E(DIHE)=2848.142 E(IMPR)=49.233 E(VDW )=1812.280 E(ELEC)=-26659.351 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=80.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-20975.974 grad(E)=0.453 E(BOND)=658.258 E(ANGL)=230.014 | | E(DIHE)=2848.196 E(IMPR)=49.126 E(VDW )=1813.243 E(ELEC)=-26660.336 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=80.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-20975.985 grad(E)=0.514 E(BOND)=658.221 E(ANGL)=230.022 | | E(DIHE)=2848.206 E(IMPR)=49.151 E(VDW )=1813.389 E(ELEC)=-26660.482 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=80.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-20976.389 grad(E)=0.828 E(BOND)=658.109 E(ANGL)=229.918 | | E(DIHE)=2848.203 E(IMPR)=49.437 E(VDW )=1814.333 E(ELEC)=-26661.813 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=79.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-20976.455 grad(E)=0.586 E(BOND)=658.107 E(ANGL)=229.926 | | E(DIHE)=2848.203 E(IMPR)=49.244 E(VDW )=1814.073 E(ELEC)=-26661.452 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=79.985 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-20977.006 grad(E)=0.388 E(BOND)=658.308 E(ANGL)=229.826 | | E(DIHE)=2848.190 E(IMPR)=49.265 E(VDW )=1814.633 E(ELEC)=-26662.655 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=79.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-20977.024 grad(E)=0.454 E(BOND)=658.377 E(ANGL)=229.821 | | E(DIHE)=2848.189 E(IMPR)=49.323 E(VDW )=1814.755 E(ELEC)=-26662.910 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=79.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-20977.519 grad(E)=0.344 E(BOND)=658.704 E(ANGL)=229.740 | | E(DIHE)=2848.185 E(IMPR)=49.318 E(VDW )=1815.060 E(ELEC)=-26663.982 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=80.006 | | 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= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-20977.660 grad(E)=0.503 E(BOND)=659.095 E(ANGL)=229.731 | | E(DIHE)=2848.185 E(IMPR)=49.429 E(VDW )=1815.337 E(ELEC)=-26664.931 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=80.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-20978.042 grad(E)=0.764 E(BOND)=659.576 E(ANGL)=229.653 | | E(DIHE)=2848.178 E(IMPR)=49.593 E(VDW )=1815.885 E(ELEC)=-26666.495 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=80.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-20978.114 grad(E)=0.526 E(BOND)=659.408 E(ANGL)=229.652 | | E(DIHE)=2848.179 E(IMPR)=49.424 E(VDW )=1815.726 E(ELEC)=-26666.050 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-20978.686 grad(E)=0.382 E(BOND)=659.488 E(ANGL)=229.509 | | E(DIHE)=2848.191 E(IMPR)=49.310 E(VDW )=1816.133 E(ELEC)=-26666.902 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=80.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-20978.728 grad(E)=0.478 E(BOND)=659.561 E(ANGL)=229.488 | | E(DIHE)=2848.197 E(IMPR)=49.343 E(VDW )=1816.279 E(ELEC)=-26667.199 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=80.097 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-20979.217 grad(E)=0.547 E(BOND)=659.595 E(ANGL)=229.369 | | E(DIHE)=2848.315 E(IMPR)=49.251 E(VDW )=1816.692 E(ELEC)=-26668.036 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=80.097 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-20979.218 grad(E)=0.517 E(BOND)=659.588 E(ANGL)=229.372 | | E(DIHE)=2848.309 E(IMPR)=49.239 E(VDW )=1816.669 E(ELEC)=-26667.992 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=80.097 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-20979.706 grad(E)=0.470 E(BOND)=659.654 E(ANGL)=229.327 | | E(DIHE)=2848.499 E(IMPR)=49.089 E(VDW )=1817.073 E(ELEC)=-26668.890 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=80.077 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-20979.706 grad(E)=0.468 E(BOND)=659.653 E(ANGL)=229.326 | | E(DIHE)=2848.498 E(IMPR)=49.088 E(VDW )=1817.071 E(ELEC)=-26668.886 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=80.077 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-20980.185 grad(E)=0.409 E(BOND)=659.584 E(ANGL)=229.369 | | E(DIHE)=2848.548 E(IMPR)=49.043 E(VDW )=1817.430 E(ELEC)=-26669.621 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=80.027 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-20980.204 grad(E)=0.495 E(BOND)=659.590 E(ANGL)=229.395 | | E(DIHE)=2848.561 E(IMPR)=49.086 E(VDW )=1817.519 E(ELEC)=-26669.798 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=80.016 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-20980.610 grad(E)=0.584 E(BOND)=659.390 E(ANGL)=229.447 | | E(DIHE)=2848.577 E(IMPR)=49.161 E(VDW )=1817.992 E(ELEC)=-26670.528 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=79.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-20980.624 grad(E)=0.487 E(BOND)=659.405 E(ANGL)=229.430 | | E(DIHE)=2848.574 E(IMPR)=49.099 E(VDW )=1817.918 E(ELEC)=-26670.415 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=79.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-20981.119 grad(E)=0.349 E(BOND)=659.115 E(ANGL)=229.325 | | E(DIHE)=2848.590 E(IMPR)=49.043 E(VDW )=1818.301 E(ELEC)=-26670.824 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=79.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-20981.141 grad(E)=0.421 E(BOND)=659.069 E(ANGL)=229.315 | | E(DIHE)=2848.596 E(IMPR)=49.081 E(VDW )=1818.403 E(ELEC)=-26670.929 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=79.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-20981.566 grad(E)=0.429 E(BOND)=658.802 E(ANGL)=229.091 | | E(DIHE)=2848.608 E(IMPR)=49.139 E(VDW )=1818.731 E(ELEC)=-26671.308 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=79.875 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-20981.573 grad(E)=0.487 E(BOND)=658.778 E(ANGL)=229.068 | | E(DIHE)=2848.611 E(IMPR)=49.175 E(VDW )=1818.779 E(ELEC)=-26671.362 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=79.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-20981.972 grad(E)=0.467 E(BOND)=658.619 E(ANGL)=228.927 | | E(DIHE)=2848.658 E(IMPR)=49.176 E(VDW )=1819.134 E(ELEC)=-26671.936 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=79.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-20981.974 grad(E)=0.431 E(BOND)=658.624 E(ANGL)=228.933 | | E(DIHE)=2848.655 E(IMPR)=49.158 E(VDW )=1819.108 E(ELEC)=-26671.894 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=79.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-20982.404 grad(E)=0.327 E(BOND)=658.620 E(ANGL)=228.961 | | E(DIHE)=2848.664 E(IMPR)=49.119 E(VDW )=1819.338 E(ELEC)=-26672.605 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=80.034 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-20982.495 grad(E)=0.465 E(BOND)=658.683 E(ANGL)=229.024 | | E(DIHE)=2848.673 E(IMPR)=49.186 E(VDW )=1819.509 E(ELEC)=-26673.110 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=80.097 | | 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 767152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-20982.668 grad(E)=0.828 E(BOND)=658.958 E(ANGL)=229.059 | | E(DIHE)=2848.695 E(IMPR)=49.426 E(VDW )=1819.860 E(ELEC)=-26674.321 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=80.237 | | 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= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-20982.807 grad(E)=0.462 E(BOND)=658.815 E(ANGL)=229.023 | | E(DIHE)=2848.685 E(IMPR)=49.183 E(VDW )=1819.716 E(ELEC)=-26673.837 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=80.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-20983.214 grad(E)=0.311 E(BOND)=658.944 E(ANGL)=228.869 | | E(DIHE)=2848.727 E(IMPR)=49.111 E(VDW )=1819.870 E(ELEC)=-26674.412 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=80.244 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-20983.256 grad(E)=0.400 E(BOND)=659.041 E(ANGL)=228.826 | | E(DIHE)=2848.747 E(IMPR)=49.143 E(VDW )=1819.940 E(ELEC)=-26674.663 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=80.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-20983.678 grad(E)=0.316 E(BOND)=659.144 E(ANGL)=228.604 | | E(DIHE)=2848.804 E(IMPR)=49.048 E(VDW )=1820.064 E(ELEC)=-26675.105 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=80.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-20983.711 grad(E)=0.406 E(BOND)=659.218 E(ANGL)=228.545 | | E(DIHE)=2848.827 E(IMPR)=49.069 E(VDW )=1820.112 E(ELEC)=-26675.268 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=80.325 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-20984.080 grad(E)=0.574 E(BOND)=659.460 E(ANGL)=228.372 | | E(DIHE)=2848.927 E(IMPR)=49.041 E(VDW )=1820.221 E(ELEC)=-26675.894 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=80.333 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-20984.094 grad(E)=0.478 E(BOND)=659.404 E(ANGL)=228.389 | | E(DIHE)=2848.911 E(IMPR)=49.004 E(VDW )=1820.203 E(ELEC)=-26675.796 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=80.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-20984.454 grad(E)=0.416 E(BOND)=659.706 E(ANGL)=228.383 | | E(DIHE)=2848.955 E(IMPR)=48.919 E(VDW )=1820.251 E(ELEC)=-26676.434 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=80.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-20984.455 grad(E)=0.393 E(BOND)=659.685 E(ANGL)=228.380 | | E(DIHE)=2848.952 E(IMPR)=48.911 E(VDW )=1820.248 E(ELEC)=-26676.399 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=80.306 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-20984.814 grad(E)=0.284 E(BOND)=659.749 E(ANGL)=228.375 | | E(DIHE)=2848.963 E(IMPR)=48.868 E(VDW )=1820.246 E(ELEC)=-26676.739 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=80.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-20984.905 grad(E)=0.404 E(BOND)=659.866 E(ANGL)=228.414 | | E(DIHE)=2848.973 E(IMPR)=48.915 E(VDW )=1820.249 E(ELEC)=-26677.013 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=80.222 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-20985.070 grad(E)=0.741 E(BOND)=659.699 E(ANGL)=228.287 | | E(DIHE)=2849.085 E(IMPR)=49.155 E(VDW )=1820.217 E(ELEC)=-26677.102 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=80.125 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-20985.180 grad(E)=0.426 E(BOND)=659.733 E(ANGL)=228.317 | | E(DIHE)=2849.041 E(IMPR)=48.942 E(VDW )=1820.227 E(ELEC)=-26677.069 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=80.162 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-20985.534 grad(E)=0.296 E(BOND)=659.426 E(ANGL)=228.137 | | E(DIHE)=2849.087 E(IMPR)=48.966 E(VDW )=1820.186 E(ELEC)=-26676.910 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=80.106 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-20985.566 grad(E)=0.377 E(BOND)=659.335 E(ANGL)=228.085 | | E(DIHE)=2849.106 E(IMPR)=49.026 E(VDW )=1820.171 E(ELEC)=-26676.845 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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= 2.748 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.648 E(NOE)= 20.976 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.748 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.648 E(NOE)= 20.976 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.748 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.648 E(NOE)= 20.976 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.748 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.648 E(NOE)= 20.976 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.913 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.293 E(NOE)= 4.305 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.378 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.238 E(NOE)= 2.838 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.217 E(NOE)= 2.345 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.387 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.217 E(NOE)= 2.354 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.301 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.221 E(NOE)= 2.442 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.748 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.648 E(NOE)= 20.976 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.354 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.254 E(NOE)= 3.232 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 7 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 7 of 1468 NOEs X-PLOR> evaluate ($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 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.988 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.128 E(NOE)= 0.818 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.906 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.975 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.913 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.293 E(NOE)= 4.305 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.245 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.434 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.194 E(NOE)= 1.887 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.378 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.238 E(NOE)= 2.838 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.220 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.110 E(NOE)= 0.602 ========== 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)= 1.487 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.808 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.108 E(NOE)= 0.588 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.558 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.108 E(NOE)= 0.578 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.217 E(NOE)= 2.345 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.692 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.142 E(NOE)= 1.008 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.867 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.107 E(NOE)= 0.572 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.387 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.217 E(NOE)= 2.354 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.670 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.100 E(NOE)= 0.503 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.923 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.153 E(NOE)= 1.171 ========== spectrum 1 restraint 286 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.940 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.150 E(NOE)= 1.125 ========== spectrum 1 restraint 323 ========== set-i-atoms 45 PHE HN set-j-atoms 94 THR HB R= 4.934 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.144 E(NOE)= 1.043 ========== spectrum 1 restraint 347 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG1 R= 4.209 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.109 E(NOE)= 0.598 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.658 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.118 E(NOE)= 0.699 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.581 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.555 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.135 E(NOE)= 0.908 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.511 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.151 E(NOE)= 1.137 ========== spectrum 1 restraint 672 ========== set-i-atoms 111 LYS HN set-j-atoms 111 LYS HB1 R= 3.688 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.132 E(NOE)= 0.869 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.403 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.103 E(NOE)= 0.529 ========== 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)= 0.659 ========== 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)= 1.610 ========== 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)= 0.542 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.237 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.157 E(NOE)= 1.228 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.884 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.124 E(NOE)= 0.772 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.301 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.221 E(NOE)= 2.442 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.249 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.149 E(NOE)= 1.103 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.333 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.193 E(NOE)= 1.870 ========== spectrum 1 restraint 1363 ========== set-i-atoms 98 LEU HN set-j-atoms 103 ILE HG11 103 ILE HG12 R= 6.368 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.148 E(NOE)= 1.102 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.748 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.648 E(NOE)= 20.976 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.354 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.254 E(NOE)= 3.232 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.247 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.147 E(NOE)= 1.075 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 40 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 40 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.330312E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.697 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.696843 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 31 N | 31 CA ) 1.406 1.458 -0.052 0.665 250.000 ( 39 C | 40 N ) 1.268 1.329 -0.061 0.929 250.000 ( 74 C | 75 N ) 1.276 1.329 -0.053 0.712 250.000 ( 94 N | 94 CA ) 1.408 1.458 -0.050 0.632 250.000 ( 93 C | 94 N ) 1.274 1.329 -0.055 0.754 250.000 ( 95 N | 95 CA ) 1.400 1.458 -0.058 0.853 250.000 ( 97 N | 97 CA ) 1.396 1.458 -0.062 0.958 250.000 ( 98 N | 98 CA ) 1.390 1.458 -0.068 1.157 250.000 ( 97 C | 98 N ) 1.272 1.329 -0.057 0.806 250.000 ( 111 N | 111 CA ) 1.408 1.458 -0.050 0.637 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185431E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 HN | 30 N | 30 CA ) 113.758 119.237 -5.479 0.457 50.000 ( 30 CB | 30 CG | 30 HG1 ) 103.622 108.724 -5.101 0.396 50.000 ( 31 HN | 31 N | 31 CA ) 113.413 119.237 -5.823 0.517 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.517 109.283 -5.767 0.507 50.000 ( 30 C | 31 N | 31 HN ) 125.441 119.249 6.192 0.584 50.000 ( 38 CB | 38 CG | 38 HG2 ) 103.522 108.724 -5.201 0.412 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.010 108.693 5.317 0.431 50.000 ( 40 N | 40 CA | 40 C ) 105.441 111.140 -5.699 2.473 250.000 ( 40 HA | 40 CA | 40 C ) 114.067 108.991 5.075 0.392 50.000 ( 46 CA | 46 CB | 46 HB ) 100.101 108.278 -8.176 1.018 50.000 ( 46 CA | 46 CB | 46 CG2 ) 115.801 110.488 5.312 2.149 250.000 ( 77 CA | 77 CB | 77 HB ) 102.815 108.278 -5.462 0.454 50.000 ( 98 N | 98 CA | 98 HA ) 102.897 108.051 -5.154 0.405 50.000 ( 98 CA | 98 CB | 98 HB1 ) 103.494 109.283 -5.789 0.510 50.000 ( 100 N | 100 CA | 100 HA ) 100.388 108.051 -7.663 0.894 50.000 ( 100 HA | 100 CA | 100 C ) 114.452 108.991 5.461 0.454 50.000 ( 103 HG12| 103 CG1 | 103 CD1 ) 102.979 108.041 -5.062 0.390 50.000 ( 112 HN | 112 N | 112 CA ) 113.914 119.237 -5.322 0.431 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.062 109.283 -7.222 0.794 50.000 ( 123 HN | 123 N | 123 CA ) 111.974 119.237 -7.262 0.803 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.215 109.283 -5.068 0.391 50.000 ( 122 C | 123 N | 123 HN ) 126.159 119.249 6.911 0.727 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.052 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05182 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 7 CA | 7 C | 8 N | 8 CA ) 174.274 180.000 5.726 0.999 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.819 180.000 -5.181 0.818 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 174.802 180.000 5.198 0.823 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.400 180.000 -5.600 0.955 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.799 180.000 5.201 0.824 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.461 180.000 -5.539 0.935 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.776 180.000 6.224 1.180 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.072 180.000 6.928 1.462 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.417 180.000 -5.583 0.950 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.359 180.000 -6.641 1.343 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -174.919 180.000 -5.081 0.786 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.965 180.000 -6.035 1.109 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 173.683 180.000 6.317 1.216 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 170.538 180.000 9.462 2.727 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.089 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.08874 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3798 atoms have been selected out of 5758 SELRPN: 3798 atoms have been selected out of 5758 SELRPN: 3798 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5758 SELRPN: 1960 atoms have been selected out of 5758 SELRPN: 1960 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11394 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21134.055 grad(E)=2.556 E(BOND)=659.335 E(ANGL)=126.759 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1820.171 E(ELEC)=-26676.845 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.4037 ----------------------- | Etotal =648.431 grad(E)=99.270 E(BOND)=9739.683 E(ANGL)=12444.714 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=2389.274 E(ELEC)=-26861.767 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0009 ----------------------- | Etotal =-21134.170 grad(E)=2.561 E(BOND)=659.385 E(ANGL)=127.078 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1820.160 E(ELEC)=-26677.318 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21134.356 grad(E)=2.558 E(BOND)=659.019 E(ANGL)=126.971 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1820.083 E(ELEC)=-26676.955 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-21134.476 grad(E)=2.565 E(BOND)=658.515 E(ANGL)=126.859 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1819.968 E(ELEC)=-26676.344 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21134.973 grad(E)=2.559 E(BOND)=658.220 E(ANGL)=126.868 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1819.732 E(ELEC)=-26676.319 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0010 ----------------------- | Etotal =-21135.292 grad(E)=2.562 E(BOND)=658.049 E(ANGL)=126.942 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1819.449 E(ELEC)=-26676.258 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0017 ----------------------- | Etotal =-21135.311 grad(E)=2.604 E(BOND)=660.762 E(ANGL)=127.762 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1819.210 E(ELEC)=-26679.570 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0008 ----------------------- | Etotal =-21135.601 grad(E)=2.565 E(BOND)=659.281 E(ANGL)=127.229 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1819.304 E(ELEC)=-26677.942 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21135.688 grad(E)=2.566 E(BOND)=659.828 E(ANGL)=126.590 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1819.182 E(ELEC)=-26677.814 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0003 ----------------------- | Etotal =-21135.781 grad(E)=2.556 E(BOND)=659.544 E(ANGL)=126.789 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1819.228 E(ELEC)=-26677.867 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21135.854 grad(E)=2.556 E(BOND)=659.504 E(ANGL)=126.787 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1819.156 E(ELEC)=-26677.827 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0033 ----------------------- | Etotal =-21136.351 grad(E)=2.558 E(BOND)=659.248 E(ANGL)=126.786 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1818.545 E(ELEC)=-26677.456 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0039 ----------------------- | Etotal =-21136.557 grad(E)=2.571 E(BOND)=659.171 E(ANGL)=126.833 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1817.894 E(ELEC)=-26676.981 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0010 ----------------------- | Etotal =-21136.424 grad(E)=2.626 E(BOND)=659.429 E(ANGL)=127.764 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1816.671 E(ELEC)=-26676.814 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21136.915 grad(E)=2.564 E(BOND)=659.156 E(ANGL)=127.033 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1817.293 E(ELEC)=-26676.922 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-21137.101 grad(E)=2.556 E(BOND)=658.972 E(ANGL)=126.817 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1816.873 E(ELEC)=-26676.290 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21137.103 grad(E)=2.556 E(BOND)=658.977 E(ANGL)=126.832 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1816.911 E(ELEC)=-26676.348 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-21137.169 grad(E)=2.555 E(BOND)=659.036 E(ANGL)=126.843 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1816.796 E(ELEC)=-26676.371 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0037 ----------------------- | Etotal =-21137.524 grad(E)=2.563 E(BOND)=659.716 E(ANGL)=127.017 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1815.781 E(ELEC)=-26676.564 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0012 ----------------------- | Etotal =-21137.546 grad(E)=2.570 E(BOND)=659.982 E(ANGL)=127.096 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1815.472 E(ELEC)=-26676.622 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-21137.748 grad(E)=2.580 E(BOND)=659.693 E(ANGL)=126.678 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1813.841 E(ELEC)=-26674.487 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-21137.832 grad(E)=2.563 E(BOND)=659.757 E(ANGL)=126.723 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1814.404 E(ELEC)=-26675.242 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-21138.108 grad(E)=2.558 E(BOND)=659.384 E(ANGL)=126.689 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1813.870 E(ELEC)=-26674.577 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0009 ----------------------- | Etotal =-21138.348 grad(E)=2.557 E(BOND)=658.829 E(ANGL)=126.668 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1812.763 E(ELEC)=-26673.134 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0013 ----------------------- | Etotal =-21138.370 grad(E)=2.569 E(BOND)=659.726 E(ANGL)=127.651 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1812.027 E(ELEC)=-26674.300 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0006 ----------------------- | Etotal =-21138.446 grad(E)=2.558 E(BOND)=659.255 E(ANGL)=127.160 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1812.369 E(ELEC)=-26673.755 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21138.553 grad(E)=2.559 E(BOND)=658.515 E(ANGL)=126.722 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1812.027 E(ELEC)=-26672.342 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21138.554 grad(E)=2.560 E(BOND)=658.435 E(ANGL)=126.677 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1811.988 E(ELEC)=-26672.181 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-21138.754 grad(E)=2.558 E(BOND)=658.217 E(ANGL)=126.655 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1811.634 E(ELEC)=-26671.787 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0022 ----------------------- | Etotal =-21139.224 grad(E)=2.566 E(BOND)=657.392 E(ANGL)=126.650 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1809.907 E(ELEC)=-26669.699 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0013 ----------------------- | Etotal =-21138.700 grad(E)=2.607 E(BOND)=660.685 E(ANGL)=128.281 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1808.249 E(ELEC)=-26672.440 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-21139.465 grad(E)=2.556 E(BOND)=658.315 E(ANGL)=127.114 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1809.279 E(ELEC)=-26670.700 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21139.515 grad(E)=2.556 E(BOND)=658.187 E(ANGL)=126.638 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1809.184 E(ELEC)=-26670.050 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21139.517 grad(E)=2.558 E(BOND)=658.156 E(ANGL)=126.522 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1809.159 E(ELEC)=-26669.881 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-21139.617 grad(E)=2.557 E(BOND)=658.723 E(ANGL)=126.492 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1809.085 E(ELEC)=-26670.443 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0030 ----------------------- | Etotal =-21140.076 grad(E)=2.561 E(BOND)=664.130 E(ANGL)=126.276 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1808.461 E(ELEC)=-26675.470 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0015 ----------------------- | Etotal =-21140.400 grad(E)=2.573 E(BOND)=661.844 E(ANGL)=127.462 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1807.611 E(ELEC)=-26673.842 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0004 ----------------------- | Etotal =-21140.454 grad(E)=2.563 E(BOND)=662.378 E(ANGL)=127.103 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1807.835 E(ELEC)=-26674.295 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0009 ----------------------- | Etotal =-21140.281 grad(E)=2.599 E(BOND)=654.859 E(ANGL)=125.973 | | E(DIHE)=2849.106 E(IMPR)=1.863 E(VDW )=1806.826 E(ELEC)=-26664.465 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5758 X-PLOR> vector do (refx=x) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17274 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14836 exclusions, 5043 interactions(1-4) and 9793 GB exclusions NBONDS: found 767397 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 =-23419.739 grad(E)=2.322 E(BOND)=662.378 E(ANGL)=127.103 | | E(DIHE)=569.821 E(IMPR)=1.863 E(VDW )=1807.835 E(ELEC)=-26674.295 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=80.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23428.844 grad(E)=1.952 E(BOND)=658.048 E(ANGL)=127.114 | | E(DIHE)=570.115 E(IMPR)=1.949 E(VDW )=1806.254 E(ELEC)=-26676.783 | | E(HARM)=0.010 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=79.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23447.841 grad(E)=2.340 E(BOND)=652.183 E(ANGL)=132.944 | | E(DIHE)=571.580 E(IMPR)=2.492 E(VDW )=1799.320 E(ELEC)=-26688.215 | | E(HARM)=0.320 E(CDIH)=2.317 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23476.498 grad(E)=1.732 E(BOND)=644.548 E(ANGL)=151.210 | | E(DIHE)=572.173 E(IMPR)=4.096 E(VDW )=1790.885 E(ELEC)=-26717.766 | | E(HARM)=1.423 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=74.175 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23476.510 grad(E)=1.771 E(BOND)=644.780 E(ANGL)=151.735 | | E(DIHE)=572.187 E(IMPR)=4.140 E(VDW )=1790.721 E(ELEC)=-26718.395 | | E(HARM)=1.457 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=74.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23498.804 grad(E)=1.458 E(BOND)=640.255 E(ANGL)=155.943 | | E(DIHE)=573.314 E(IMPR)=6.019 E(VDW )=1781.291 E(ELEC)=-26730.639 | | E(HARM)=2.649 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=70.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-23502.631 grad(E)=2.069 E(BOND)=643.251 E(ANGL)=161.141 | | E(DIHE)=574.078 E(IMPR)=7.499 E(VDW )=1775.919 E(ELEC)=-26738.236 | | E(HARM)=3.702 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=67.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23517.512 grad(E)=2.212 E(BOND)=650.185 E(ANGL)=173.927 | | E(DIHE)=575.730 E(IMPR)=12.707 E(VDW )=1760.288 E(ELEC)=-26765.501 | | E(HARM)=7.544 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=63.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-23521.065 grad(E)=1.436 E(BOND)=642.838 E(ANGL)=168.589 | | E(DIHE)=575.204 E(IMPR)=10.934 E(VDW )=1764.728 E(ELEC)=-26757.251 | | E(HARM)=6.170 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=64.629 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23533.076 grad(E)=1.164 E(BOND)=642.821 E(ANGL)=167.266 | | E(DIHE)=575.401 E(IMPR)=12.616 E(VDW )=1760.945 E(ELEC)=-26764.706 | | E(HARM)=7.362 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=63.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23534.785 grad(E)=1.589 E(BOND)=645.506 E(ANGL)=167.682 | | E(DIHE)=575.523 E(IMPR)=13.627 E(VDW )=1759.015 E(ELEC)=-26768.784 | | E(HARM)=8.126 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=62.531 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-23545.689 grad(E)=1.483 E(BOND)=647.765 E(ANGL)=167.951 | | E(DIHE)=576.326 E(IMPR)=16.711 E(VDW )=1755.778 E(ELEC)=-26783.949 | | E(HARM)=10.560 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=60.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23546.188 grad(E)=1.202 E(BOND)=645.908 E(ANGL)=167.314 | | E(DIHE)=576.181 E(IMPR)=16.142 E(VDW )=1756.276 E(ELEC)=-26781.332 | | E(HARM)=10.087 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=60.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23555.111 grad(E)=0.975 E(BOND)=644.230 E(ANGL)=167.607 | | E(DIHE)=576.359 E(IMPR)=17.429 E(VDW )=1756.279 E(ELEC)=-26790.541 | | E(HARM)=11.330 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=60.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-23556.677 grad(E)=1.371 E(BOND)=645.717 E(ANGL)=168.693 | | E(DIHE)=576.483 E(IMPR)=18.289 E(VDW )=1756.396 E(ELEC)=-26796.312 | | E(HARM)=12.212 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=60.131 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-23565.714 grad(E)=1.222 E(BOND)=640.901 E(ANGL)=168.663 | | E(DIHE)=576.815 E(IMPR)=20.445 E(VDW )=1757.423 E(ELEC)=-26806.936 | | E(HARM)=14.845 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=59.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-23565.887 grad(E)=1.063 E(BOND)=640.640 E(ANGL)=168.408 | | E(DIHE)=576.771 E(IMPR)=20.170 E(VDW )=1757.263 E(ELEC)=-26805.652 | | E(HARM)=14.494 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=59.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23573.266 grad(E)=0.866 E(BOND)=638.675 E(ANGL)=167.893 | | E(DIHE)=576.950 E(IMPR)=21.130 E(VDW )=1757.269 E(ELEC)=-26812.927 | | E(HARM)=16.032 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=59.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-23574.284 grad(E)=1.187 E(BOND)=639.418 E(ANGL)=168.328 | | E(DIHE)=577.054 E(IMPR)=21.672 E(VDW )=1757.358 E(ELEC)=-26816.807 | | E(HARM)=16.937 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=59.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23580.929 grad(E)=1.247 E(BOND)=639.551 E(ANGL)=169.374 | | E(DIHE)=577.471 E(IMPR)=23.188 E(VDW )=1755.799 E(ELEC)=-26827.185 | | E(HARM)=19.868 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=59.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-23581.241 grad(E)=1.008 E(BOND)=638.564 E(ANGL)=168.850 | | E(DIHE)=577.395 E(IMPR)=22.910 E(VDW )=1756.036 E(ELEC)=-26825.368 | | E(HARM)=19.317 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=59.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23588.081 grad(E)=0.802 E(BOND)=637.863 E(ANGL)=170.803 | | E(DIHE)=577.772 E(IMPR)=23.788 E(VDW )=1753.607 E(ELEC)=-26833.724 | | E(HARM)=21.309 E(CDIH)=1.676 E(NCS )=0.000 E(NOE )=58.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-23589.153 grad(E)=1.118 E(BOND)=639.107 E(ANGL)=172.755 | | E(DIHE)=578.000 E(IMPR)=24.334 E(VDW )=1752.290 E(ELEC)=-26838.597 | | E(HARM)=22.577 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=58.643 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23595.348 grad(E)=1.282 E(BOND)=640.715 E(ANGL)=176.680 | | E(DIHE)=578.552 E(IMPR)=25.501 E(VDW )=1748.015 E(ELEC)=-26850.300 | | E(HARM)=26.083 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=58.149 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23595.644 grad(E)=1.045 E(BOND)=639.554 E(ANGL)=175.668 | | E(DIHE)=578.451 E(IMPR)=25.282 E(VDW )=1748.728 E(ELEC)=-26848.233 | | E(HARM)=25.421 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=58.226 | | 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= 0.0006 ----------------------- | Etotal =-23601.490 grad(E)=0.931 E(BOND)=638.519 E(ANGL)=176.273 | | E(DIHE)=579.129 E(IMPR)=26.018 E(VDW )=1745.297 E(ELEC)=-26854.095 | | E(HARM)=28.033 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=57.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-23601.494 grad(E)=0.957 E(BOND)=638.594 E(ANGL)=176.328 | | E(DIHE)=579.149 E(IMPR)=26.041 E(VDW )=1745.202 E(ELEC)=-26854.267 | | E(HARM)=28.115 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=57.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23606.617 grad(E)=0.821 E(BOND)=637.258 E(ANGL)=179.277 | | E(DIHE)=579.719 E(IMPR)=26.625 E(VDW )=1742.688 E(ELEC)=-26861.866 | | E(HARM)=30.561 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=57.602 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-23606.624 grad(E)=0.849 E(BOND)=637.323 E(ANGL)=179.432 | | E(DIHE)=579.742 E(IMPR)=26.649 E(VDW )=1742.597 E(ELEC)=-26862.157 | | E(HARM)=30.660 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=57.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-23610.226 grad(E)=0.888 E(BOND)=635.669 E(ANGL)=181.715 | | E(DIHE)=580.128 E(IMPR)=27.085 E(VDW )=1741.522 E(ELEC)=-26867.570 | | E(HARM)=32.652 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=57.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23610.271 grad(E)=0.797 E(BOND)=635.574 E(ANGL)=181.408 | | E(DIHE)=580.089 E(IMPR)=27.038 E(VDW )=1741.621 E(ELEC)=-26867.030 | | E(HARM)=32.445 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=57.083 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23614.033 grad(E)=0.635 E(BOND)=634.967 E(ANGL)=182.433 | | E(DIHE)=580.546 E(IMPR)=27.303 E(VDW )=1741.042 E(ELEC)=-26872.377 | | E(HARM)=33.964 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=56.518 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-23614.175 grad(E)=0.759 E(BOND)=635.242 E(ANGL)=182.877 | | E(DIHE)=580.656 E(IMPR)=27.373 E(VDW )=1740.926 E(ELEC)=-26873.636 | | E(HARM)=34.343 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=56.393 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23616.963 grad(E)=0.908 E(BOND)=636.541 E(ANGL)=183.892 | | E(DIHE)=581.071 E(IMPR)=27.704 E(VDW )=1740.151 E(ELEC)=-26880.042 | | E(HARM)=36.069 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=55.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-23617.099 grad(E)=0.743 E(BOND)=635.918 E(ANGL)=183.567 | | E(DIHE)=580.996 E(IMPR)=27.640 E(VDW )=1740.273 E(ELEC)=-26878.908 | | E(HARM)=35.748 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=56.027 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23620.390 grad(E)=0.602 E(BOND)=635.130 E(ANGL)=183.813 | | E(DIHE)=581.337 E(IMPR)=28.060 E(VDW )=1739.685 E(ELEC)=-26882.868 | | E(HARM)=37.112 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=55.563 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23620.472 grad(E)=0.699 E(BOND)=635.291 E(ANGL)=183.987 | | E(DIHE)=581.402 E(IMPR)=28.144 E(VDW )=1739.591 E(ELEC)=-26883.603 | | E(HARM)=37.382 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=55.482 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23623.201 grad(E)=0.775 E(BOND)=635.877 E(ANGL)=185.260 | | E(DIHE)=581.982 E(IMPR)=28.746 E(VDW )=1738.609 E(ELEC)=-26889.271 | | E(HARM)=38.913 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=54.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-23623.222 grad(E)=0.714 E(BOND)=635.672 E(ANGL)=185.112 | | E(DIHE)=581.936 E(IMPR)=28.696 E(VDW )=1738.681 E(ELEC)=-26888.820 | | E(HARM)=38.785 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=55.005 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23626.167 grad(E)=0.594 E(BOND)=635.119 E(ANGL)=185.170 | | E(DIHE)=582.329 E(IMPR)=29.271 E(VDW )=1737.402 E(ELEC)=-26891.931 | | E(HARM)=40.128 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=54.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23666.295 grad(E)=0.660 E(BOND)=635.119 E(ANGL)=185.170 | | E(DIHE)=582.329 E(IMPR)=29.271 E(VDW )=1737.402 E(ELEC)=-26891.931 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=54.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-23660.429 grad(E)=2.237 E(BOND)=639.425 E(ANGL)=190.893 | | E(DIHE)=582.831 E(IMPR)=30.351 E(VDW )=1735.297 E(ELEC)=-26897.275 | | E(HARM)=0.101 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=55.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-23667.843 grad(E)=0.569 E(BOND)=634.047 E(ANGL)=186.425 | | E(DIHE)=582.481 E(IMPR)=29.599 E(VDW )=1736.728 E(ELEC)=-26893.588 | | E(HARM)=0.010 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=54.866 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-23669.549 grad(E)=0.419 E(BOND)=633.547 E(ANGL)=187.349 | | E(DIHE)=582.540 E(IMPR)=30.134 E(VDW )=1736.109 E(ELEC)=-26895.822 | | E(HARM)=0.037 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=54.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-23670.065 grad(E)=0.602 E(BOND)=633.675 E(ANGL)=188.492 | | E(DIHE)=582.598 E(IMPR)=30.641 E(VDW )=1735.552 E(ELEC)=-26897.902 | | E(HARM)=0.084 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=54.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-23672.258 grad(E)=0.683 E(BOND)=633.257 E(ANGL)=191.036 | | E(DIHE)=582.941 E(IMPR)=31.961 E(VDW )=1734.069 E(ELEC)=-26902.156 | | E(HARM)=0.259 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=54.653 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-23672.258 grad(E)=0.675 E(BOND)=633.246 E(ANGL)=190.999 | | E(DIHE)=582.936 E(IMPR)=31.945 E(VDW )=1734.086 E(ELEC)=-26902.105 | | E(HARM)=0.256 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=54.655 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-23674.980 grad(E)=0.538 E(BOND)=632.126 E(ANGL)=194.765 | | E(DIHE)=583.464 E(IMPR)=33.482 E(VDW )=1731.933 E(ELEC)=-26907.516 | | E(HARM)=0.560 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=54.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-23675.162 grad(E)=0.667 E(BOND)=632.109 E(ANGL)=196.182 | | E(DIHE)=583.640 E(IMPR)=34.001 E(VDW )=1731.259 E(ELEC)=-26909.292 | | E(HARM)=0.694 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=54.526 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-23677.641 grad(E)=0.746 E(BOND)=632.955 E(ANGL)=201.038 | | E(DIHE)=584.148 E(IMPR)=36.129 E(VDW )=1728.767 E(ELEC)=-26917.851 | | E(HARM)=1.393 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=54.395 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-23677.689 grad(E)=0.655 E(BOND)=632.645 E(ANGL)=200.376 | | E(DIHE)=584.086 E(IMPR)=35.866 E(VDW )=1729.055 E(ELEC)=-26916.815 | | E(HARM)=1.292 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=54.409 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-23680.284 grad(E)=0.575 E(BOND)=633.543 E(ANGL)=202.603 | | E(DIHE)=584.723 E(IMPR)=37.664 E(VDW )=1727.401 E(ELEC)=-26924.075 | | E(HARM)=2.078 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=53.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-23680.298 grad(E)=0.619 E(BOND)=633.710 E(ANGL)=202.826 | | E(DIHE)=584.775 E(IMPR)=37.811 E(VDW )=1727.277 E(ELEC)=-26924.656 | | E(HARM)=2.151 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=53.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-23682.501 grad(E)=0.666 E(BOND)=634.967 E(ANGL)=205.441 | | E(DIHE)=585.219 E(IMPR)=39.253 E(VDW )=1726.398 E(ELEC)=-26931.970 | | E(HARM)=3.128 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=53.608 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-23682.506 grad(E)=0.639 E(BOND)=634.858 E(ANGL)=205.308 | | E(DIHE)=585.200 E(IMPR)=39.190 E(VDW )=1726.433 E(ELEC)=-26931.659 | | E(HARM)=3.082 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=53.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-23684.982 grad(E)=0.563 E(BOND)=634.402 E(ANGL)=206.640 | | E(DIHE)=585.532 E(IMPR)=40.345 E(VDW )=1726.418 E(ELEC)=-26937.418 | | E(HARM)=4.175 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=53.406 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-23685.012 grad(E)=0.628 E(BOND)=634.517 E(ANGL)=206.869 | | E(DIHE)=585.574 E(IMPR)=40.491 E(VDW )=1726.424 E(ELEC)=-26938.134 | | E(HARM)=4.326 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=53.382 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-23687.488 grad(E)=0.631 E(BOND)=633.462 E(ANGL)=208.057 | | E(DIHE)=586.004 E(IMPR)=41.412 E(VDW )=1726.569 E(ELEC)=-26943.473 | | E(HARM)=5.740 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=53.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-23687.489 grad(E)=0.646 E(BOND)=633.474 E(ANGL)=208.099 | | E(DIHE)=586.015 E(IMPR)=41.435 E(VDW )=1726.574 E(ELEC)=-26943.603 | | E(HARM)=5.778 E(CDIH)=1.562 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 767320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23689.928 grad(E)=0.655 E(BOND)=633.129 E(ANGL)=208.214 | | E(DIHE)=586.438 E(IMPR)=42.060 E(VDW )=1726.776 E(ELEC)=-26948.606 | | E(HARM)=7.401 E(CDIH)=1.799 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-23689.928 grad(E)=0.646 E(BOND)=633.115 E(ANGL)=208.205 | | E(DIHE)=586.432 E(IMPR)=42.050 E(VDW )=1726.772 E(ELEC)=-26948.533 | | E(HARM)=7.376 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=52.866 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-23692.750 grad(E)=0.612 E(BOND)=632.481 E(ANGL)=208.655 | | E(DIHE)=586.901 E(IMPR)=42.395 E(VDW )=1726.245 E(ELEC)=-26953.260 | | E(HARM)=9.202 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=52.707 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-23692.822 grad(E)=0.716 E(BOND)=632.614 E(ANGL)=208.850 | | E(DIHE)=586.990 E(IMPR)=42.464 E(VDW )=1726.163 E(ELEC)=-26954.147 | | E(HARM)=9.575 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=52.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23695.380 grad(E)=0.719 E(BOND)=633.409 E(ANGL)=210.591 | | E(DIHE)=587.545 E(IMPR)=42.623 E(VDW )=1725.027 E(ELEC)=-26960.655 | | E(HARM)=12.073 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=52.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-23695.406 grad(E)=0.657 E(BOND)=633.201 E(ANGL)=210.373 | | E(DIHE)=587.495 E(IMPR)=42.606 E(VDW )=1725.121 E(ELEC)=-26960.064 | | E(HARM)=11.830 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=52.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23697.626 grad(E)=0.544 E(BOND)=633.641 E(ANGL)=211.198 | | E(DIHE)=587.966 E(IMPR)=42.854 E(VDW )=1723.775 E(ELEC)=-26965.014 | | E(HARM)=13.887 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=52.506 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-23697.627 grad(E)=0.547 E(BOND)=633.654 E(ANGL)=211.208 | | E(DIHE)=587.969 E(IMPR)=42.856 E(VDW )=1723.765 E(ELEC)=-26965.051 | | E(HARM)=13.903 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=52.505 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-23699.187 grad(E)=0.461 E(BOND)=633.374 E(ANGL)=212.255 | | E(DIHE)=588.348 E(IMPR)=43.074 E(VDW )=1722.182 E(ELEC)=-26967.935 | | E(HARM)=15.378 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=52.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-23699.187 grad(E)=0.463 E(BOND)=633.377 E(ANGL)=212.261 | | E(DIHE)=588.350 E(IMPR)=43.075 E(VDW )=1722.175 E(ELEC)=-26967.948 | | E(HARM)=15.385 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=52.626 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23700.153 grad(E)=0.476 E(BOND)=632.757 E(ANGL)=213.586 | | E(DIHE)=588.546 E(IMPR)=43.221 E(VDW )=1720.908 E(ELEC)=-26969.891 | | E(HARM)=16.396 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=52.741 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23700.168 grad(E)=0.421 E(BOND)=632.758 E(ANGL)=213.409 | | E(DIHE)=588.524 E(IMPR)=43.203 E(VDW )=1721.047 E(ELEC)=-26969.672 | | E(HARM)=16.279 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=52.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-23701.078 grad(E)=0.342 E(BOND)=632.160 E(ANGL)=214.499 | | E(DIHE)=588.712 E(IMPR)=43.379 E(VDW )=1720.164 E(ELEC)=-26971.357 | | E(HARM)=16.955 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=52.727 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-23701.091 grad(E)=0.384 E(BOND)=632.147 E(ANGL)=214.674 | | E(DIHE)=588.737 E(IMPR)=43.404 E(VDW )=1720.046 E(ELEC)=-26971.587 | | E(HARM)=17.051 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=52.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-23701.881 grad(E)=0.378 E(BOND)=631.857 E(ANGL)=215.946 | | E(DIHE)=588.902 E(IMPR)=43.592 E(VDW )=1719.209 E(ELEC)=-26973.314 | | E(HARM)=17.638 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=52.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23701.882 grad(E)=0.391 E(BOND)=631.864 E(ANGL)=215.997 | | E(DIHE)=588.908 E(IMPR)=43.599 E(VDW )=1719.179 E(ELEC)=-26973.376 | | E(HARM)=17.660 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=52.773 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23702.808 grad(E)=0.330 E(BOND)=631.162 E(ANGL)=216.534 | | E(DIHE)=589.061 E(IMPR)=43.907 E(VDW )=1718.512 E(ELEC)=-26974.716 | | E(HARM)=18.212 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=52.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23702.837 grad(E)=0.388 E(BOND)=631.105 E(ANGL)=216.687 | | E(DIHE)=589.093 E(IMPR)=43.973 E(VDW )=1718.379 E(ELEC)=-26974.993 | | E(HARM)=18.332 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=52.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23703.533 grad(E)=0.484 E(BOND)=631.969 E(ANGL)=216.359 | | E(DIHE)=589.308 E(IMPR)=44.424 E(VDW )=1717.558 E(ELEC)=-26976.756 | | E(HARM)=18.938 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=52.911 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-23703.585 grad(E)=0.376 E(BOND)=631.675 E(ANGL)=216.382 | | E(DIHE)=589.262 E(IMPR)=44.327 E(VDW )=1717.724 E(ELEC)=-26976.388 | | E(HARM)=18.806 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=52.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23704.273 grad(E)=0.330 E(BOND)=632.942 E(ANGL)=215.227 | | E(DIHE)=589.469 E(IMPR)=44.665 E(VDW )=1717.140 E(ELEC)=-26977.573 | | E(HARM)=19.220 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=52.847 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16460 -2.97287 16.46472 velocity [A/ps] : 0.01221 -0.01447 -0.01780 ang. mom. [amu A/ps] : -15885.76958-131439.67182 -35061.59630 kin. ener. [Kcal/mol] : 0.23240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16460 -2.97287 16.46472 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-21995.411 E(kin)=1728.082 temperature=100.684 | | Etotal =-23723.492 grad(E)=0.360 E(BOND)=632.942 E(ANGL)=215.227 | | E(DIHE)=589.469 E(IMPR)=44.665 E(VDW )=1717.140 E(ELEC)=-26977.573 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=52.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-19976.578 E(kin)=1405.243 temperature=81.875 | | Etotal =-21381.821 grad(E)=16.468 E(BOND)=1188.883 E(ANGL)=666.460 | | E(DIHE)=609.517 E(IMPR)=72.122 E(VDW )=1688.591 E(ELEC)=-26097.127 | | E(HARM)=429.280 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=56.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20834.919 E(kin)=1385.083 temperature=80.700 | | Etotal =-22220.003 grad(E)=12.752 E(BOND)=951.263 E(ANGL)=513.042 | | E(DIHE)=598.593 E(IMPR)=58.376 E(VDW )=1750.868 E(ELEC)=-26503.650 | | E(HARM)=351.021 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=57.007 | | 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)=644.829 E(kin)=166.182 temperature=9.682 | | Etotal =568.964 grad(E)=2.484 E(BOND)=101.783 E(ANGL)=102.540 | | E(DIHE)=7.262 E(IMPR)=6.950 E(VDW )=48.801 E(ELEC)=307.153 | | E(HARM)=144.407 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=2.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20287.135 E(kin)=1755.767 temperature=102.297 | | Etotal =-22042.902 grad(E)=15.151 E(BOND)=954.466 E(ANGL)=614.633 | | E(DIHE)=622.096 E(IMPR)=63.295 E(VDW )=1809.725 E(ELEC)=-26542.579 | | E(HARM)=373.896 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=58.589 | | 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)=-20057.773 E(kin)=1780.872 temperature=103.760 | | Etotal =-21838.645 grad(E)=14.558 E(BOND)=1027.248 E(ANGL)=599.223 | | E(DIHE)=618.288 E(IMPR)=69.016 E(VDW )=1755.594 E(ELEC)=-26388.118 | | E(HARM)=418.536 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=57.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.673 E(kin)=147.104 temperature=8.571 | | Etotal =214.806 grad(E)=1.857 E(BOND)=91.846 E(ANGL)=77.150 | | E(DIHE)=4.224 E(IMPR)=3.197 E(VDW )=34.699 E(ELEC)=135.777 | | E(HARM)=33.782 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=1.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20446.346 E(kin)=1582.978 temperature=92.230 | | Etotal =-22029.324 grad(E)=13.655 E(BOND)=989.256 E(ANGL)=556.133 | | E(DIHE)=608.441 E(IMPR)=63.696 E(VDW )=1753.231 E(ELEC)=-26445.884 | | E(HARM)=384.779 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=57.028 | | 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 100 steps ----------------------- | E(kin)+E(total)=607.747 E(kin)=252.567 temperature=14.715 | | Etotal =470.414 grad(E)=2.372 E(BOND)=104.121 E(ANGL)=100.449 | | E(DIHE)=11.501 E(IMPR)=7.587 E(VDW )=42.407 E(ELEC)=244.389 | | E(HARM)=110.168 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=2.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20162.180 E(kin)=1754.501 temperature=102.224 | | Etotal =-21916.681 grad(E)=13.955 E(BOND)=1044.112 E(ANGL)=562.347 | | E(DIHE)=619.641 E(IMPR)=62.432 E(VDW )=1774.590 E(ELEC)=-26441.197 | | E(HARM)=404.968 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=51.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20222.202 E(kin)=1695.670 temperature=98.796 | | Etotal =-21917.872 grad(E)=14.212 E(BOND)=1023.701 E(ANGL)=574.774 | | E(DIHE)=622.434 E(IMPR)=60.191 E(VDW )=1791.893 E(ELEC)=-26458.824 | | E(HARM)=405.974 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=57.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.170 E(kin)=103.240 temperature=6.015 | | Etotal =109.520 grad(E)=1.362 E(BOND)=83.109 E(ANGL)=47.856 | | E(DIHE)=1.423 E(IMPR)=2.073 E(VDW )=11.728 E(ELEC)=46.690 | | E(HARM)=18.784 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=3.107 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20371.631 E(kin)=1620.542 temperature=94.419 | | Etotal =-21992.173 grad(E)=13.841 E(BOND)=1000.738 E(ANGL)=562.346 | | E(DIHE)=613.105 E(IMPR)=62.528 E(VDW )=1766.118 E(ELEC)=-26450.197 | | E(HARM)=391.844 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=57.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=508.312 E(kin)=221.137 temperature=12.884 | | Etotal =392.791 grad(E)=2.107 E(BOND)=98.962 E(ANGL)=86.990 | | E(DIHE)=11.505 E(IMPR)=6.522 E(VDW )=39.711 E(ELEC)=201.447 | | E(HARM)=91.152 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=2.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20293.752 E(kin)=1721.824 temperature=100.320 | | Etotal =-22015.575 grad(E)=13.933 E(BOND)=971.775 E(ANGL)=570.155 | | E(DIHE)=613.368 E(IMPR)=64.958 E(VDW )=1752.222 E(ELEC)=-26442.721 | | E(HARM)=392.274 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=56.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20231.293 E(kin)=1739.170 temperature=101.330 | | Etotal =-21970.463 grad(E)=14.187 E(BOND)=1002.938 E(ANGL)=576.188 | | E(DIHE)=616.341 E(IMPR)=66.551 E(VDW )=1792.372 E(ELEC)=-26491.088 | | E(HARM)=403.368 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=58.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.055 E(kin)=68.968 temperature=4.018 | | Etotal =70.420 grad(E)=0.735 E(BOND)=59.665 E(ANGL)=25.963 | | E(DIHE)=2.123 E(IMPR)=1.870 E(VDW )=14.282 E(ELEC)=48.662 | | E(HARM)=5.108 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=4.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20336.547 E(kin)=1650.199 temperature=96.147 | | Etotal =-21986.746 grad(E)=13.927 E(BOND)=1001.288 E(ANGL)=565.807 | | E(DIHE)=613.914 E(IMPR)=63.534 E(VDW )=1772.682 E(ELEC)=-26460.420 | | E(HARM)=394.725 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=57.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=444.692 E(kin)=201.256 temperature=11.726 | | Etotal =342.114 grad(E)=1.867 E(BOND)=90.752 E(ANGL)=76.681 | | E(DIHE)=10.117 E(IMPR)=5.984 E(VDW )=36.918 E(ELEC)=177.035 | | E(HARM)=79.139 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=3.359 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16676 -2.97298 16.46456 velocity [A/ps] : -0.01001 0.01940 -0.00516 ang. mom. [amu A/ps] : 51513.74218 -4329.04727 -51982.37480 kin. ener. [Kcal/mol] : 0.17317 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16676 -2.97298 16.46456 velocity [A/ps] : -0.03335 -0.01977 -0.00598 ang. mom. [amu A/ps] : 23085.08881-139151.12909 45946.31374 kin. ener. [Kcal/mol] : 0.52939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16676 -2.97298 16.46456 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18985.504 E(kin)=3422.346 temperature=199.398 | | Etotal =-22407.849 grad(E)=13.579 E(BOND)=971.775 E(ANGL)=570.155 | | E(DIHE)=613.368 E(IMPR)=64.958 E(VDW )=1752.222 E(ELEC)=-26442.721 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=56.398 | | 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 767243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16422.769 E(kin)=3171.671 temperature=184.793 | | Etotal =-19594.439 grad(E)=22.747 E(BOND)=1752.829 E(ANGL)=1029.189 | | E(DIHE)=625.926 E(IMPR)=74.251 E(VDW )=1739.807 E(ELEC)=-25691.269 | | E(HARM)=806.218 E(CDIH)=13.200 E(NCS )=0.000 E(NOE )=55.410 | | 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)=-17462.397 E(kin)=3011.097 temperature=175.437 | | Etotal =-20473.494 grad(E)=20.153 E(BOND)=1439.401 E(ANGL)=904.691 | | E(DIHE)=618.389 E(IMPR)=72.554 E(VDW )=1776.664 E(ELEC)=-26037.539 | | E(HARM)=683.335 E(CDIH)=6.703 E(NCS )=0.000 E(NOE )=62.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=837.896 E(kin)=220.225 temperature=12.831 | | Etotal =715.135 grad(E)=1.891 E(BOND)=135.901 E(ANGL)=115.709 | | E(DIHE)=3.410 E(IMPR)=2.488 E(VDW )=52.989 E(ELEC)=311.892 | | E(HARM)=269.049 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=3.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16692.758 E(kin)=3515.202 temperature=204.808 | | Etotal =-20207.960 grad(E)=22.181 E(BOND)=1509.972 E(ANGL)=1035.021 | | E(DIHE)=638.310 E(IMPR)=78.953 E(VDW )=1838.304 E(ELEC)=-26105.226 | | E(HARM)=731.183 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=58.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16472.345 E(kin)=3487.817 temperature=203.213 | | Etotal =-19960.162 grad(E)=21.826 E(BOND)=1570.285 E(ANGL)=1010.559 | | E(DIHE)=632.421 E(IMPR)=76.789 E(VDW )=1790.278 E(ELEC)=-25871.707 | | E(HARM)=763.206 E(CDIH)=7.543 E(NCS )=0.000 E(NOE )=60.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.976 E(kin)=124.049 temperature=7.228 | | Etotal =184.204 grad(E)=1.117 E(BOND)=99.546 E(ANGL)=74.070 | | E(DIHE)=3.464 E(IMPR)=3.228 E(VDW )=46.660 E(ELEC)=157.578 | | E(HARM)=21.507 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=5.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16967.371 E(kin)=3249.457 temperature=189.325 | | Etotal =-20216.828 grad(E)=20.990 E(BOND)=1504.843 E(ANGL)=957.625 | | E(DIHE)=625.405 E(IMPR)=74.671 E(VDW )=1783.471 E(ELEC)=-25954.623 | | E(HARM)=723.271 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=61.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=776.044 E(kin)=297.925 temperature=17.358 | | Etotal =581.852 grad(E)=1.764 E(BOND)=135.911 E(ANGL)=110.632 | | E(DIHE)=7.813 E(IMPR)=3.576 E(VDW )=50.387 E(ELEC)=260.632 | | E(HARM)=194.987 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=4.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16553.114 E(kin)=3369.318 temperature=196.309 | | Etotal =-19922.431 grad(E)=21.648 E(BOND)=1540.685 E(ANGL)=1027.851 | | E(DIHE)=628.880 E(IMPR)=80.729 E(VDW )=1811.786 E(ELEC)=-25857.529 | | E(HARM)=769.863 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=68.470 | | 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)=-16672.662 E(kin)=3404.496 temperature=198.358 | | Etotal =-20077.158 grad(E)=21.480 E(BOND)=1550.435 E(ANGL)=990.037 | | E(DIHE)=632.752 E(IMPR)=76.258 E(VDW )=1810.167 E(ELEC)=-25972.395 | | E(HARM)=764.020 E(CDIH)=6.981 E(NCS )=0.000 E(NOE )=64.587 | | 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)=60.742 E(kin)=100.719 temperature=5.868 | | Etotal =125.165 grad(E)=0.984 E(BOND)=98.128 E(ANGL)=61.943 | | E(DIHE)=2.336 E(IMPR)=3.504 E(VDW )=14.981 E(ELEC)=73.402 | | E(HARM)=24.145 E(CDIH)=1.138 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 150 steps ----------------------------- | E(kin)+E(total)=-16869.134 E(kin)=3301.137 temperature=192.336 | | Etotal =-20170.271 grad(E)=21.153 E(BOND)=1520.040 E(ANGL)=968.429 | | E(DIHE)=627.854 E(IMPR)=75.200 E(VDW )=1792.370 E(ELEC)=-25960.547 | | E(HARM)=736.854 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=62.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=649.636 E(kin)=260.568 temperature=15.182 | | Etotal =485.034 grad(E)=1.565 E(BOND)=126.437 E(ANGL)=98.347 | | E(DIHE)=7.383 E(IMPR)=3.630 E(VDW )=43.883 E(ELEC)=217.145 | | E(HARM)=160.966 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=4.563 | | 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 767548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16722.494 E(kin)=3649.865 temperature=212.654 | | Etotal =-20372.358 grad(E)=20.244 E(BOND)=1390.726 E(ANGL)=908.426 | | E(DIHE)=613.171 E(IMPR)=73.971 E(VDW )=1842.441 E(ELEC)=-25994.148 | | E(HARM)=715.085 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=70.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16596.129 E(kin)=3468.950 temperature=202.114 | | Etotal =-20065.079 grad(E)=21.582 E(BOND)=1542.678 E(ANGL)=998.890 | | E(DIHE)=621.124 E(IMPR)=78.058 E(VDW )=1793.280 E(ELEC)=-25935.318 | | E(HARM)=763.571 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=66.024 | | 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)=54.103 E(kin)=83.836 temperature=4.885 | | Etotal =111.281 grad(E)=0.778 E(BOND)=89.600 E(ANGL)=44.207 | | E(DIHE)=4.726 E(IMPR)=1.558 E(VDW )=20.457 E(ELEC)=82.191 | | E(HARM)=15.210 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16800.883 E(kin)=3343.090 temperature=194.781 | | Etotal =-20143.973 grad(E)=21.260 E(BOND)=1525.700 E(ANGL)=976.044 | | E(DIHE)=626.172 E(IMPR)=75.914 E(VDW )=1792.597 E(ELEC)=-25954.240 | | E(HARM)=743.533 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=63.346 | | 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)=575.523 E(kin)=240.747 temperature=14.027 | | Etotal =426.162 grad(E)=1.423 E(BOND)=118.713 E(ANGL)=88.975 | | E(DIHE)=7.413 E(IMPR)=3.467 E(VDW )=39.358 E(ELEC)=192.801 | | E(HARM)=140.086 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=4.795 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16698 -2.97223 16.46576 velocity [A/ps] : -0.00852 0.05297 0.01320 ang. mom. [amu A/ps] : 105146.60028 214529.12660 74654.33626 kin. ener. [Kcal/mol] : 1.05015 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16698 -2.97223 16.46576 velocity [A/ps] : -0.02278 -0.00668 -0.01432 ang. mom. [amu A/ps] : 73568.93482 -25666.67356 -30179.05438 kin. ener. [Kcal/mol] : 0.26447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16698 -2.97223 16.46576 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15900.852 E(kin)=5186.591 temperature=302.190 | | Etotal =-21087.444 grad(E)=19.775 E(BOND)=1390.726 E(ANGL)=908.426 | | E(DIHE)=613.171 E(IMPR)=73.971 E(VDW )=1842.441 E(ELEC)=-25994.148 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=70.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12777.487 E(kin)=4879.539 temperature=284.300 | | Etotal =-17657.026 grad(E)=27.842 E(BOND)=2286.247 E(ANGL)=1427.344 | | E(DIHE)=628.540 E(IMPR)=91.270 E(VDW )=1726.792 E(ELEC)=-25094.160 | | E(HARM)=1187.760 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=79.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14090.911 E(kin)=4633.178 temperature=269.946 | | Etotal =-18724.089 grad(E)=25.489 E(BOND)=1954.493 E(ANGL)=1270.770 | | E(DIHE)=622.581 E(IMPR)=84.078 E(VDW )=1829.790 E(ELEC)=-25568.475 | | E(HARM)=999.712 E(CDIH)=9.870 E(NCS )=0.000 E(NOE )=73.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1026.845 E(kin)=251.209 temperature=14.636 | | Etotal =897.768 grad(E)=1.716 E(BOND)=166.615 E(ANGL)=125.886 | | E(DIHE)=3.317 E(IMPR)=6.720 E(VDW )=90.117 E(ELEC)=363.009 | | E(HARM)=404.789 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=7.455 | | 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 766401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13015.047 E(kin)=5215.151 temperature=303.854 | | Etotal =-18230.198 grad(E)=27.539 E(BOND)=2101.629 E(ANGL)=1466.234 | | E(DIHE)=645.520 E(IMPR)=91.983 E(VDW )=1895.549 E(ELEC)=-25586.609 | | E(HARM)=1081.951 E(CDIH)=9.056 E(NCS )=0.000 E(NOE )=64.490 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12799.977 E(kin)=5198.644 temperature=302.892 | | Etotal =-17998.621 grad(E)=27.250 E(BOND)=2138.284 E(ANGL)=1414.848 | | E(DIHE)=637.056 E(IMPR)=92.961 E(VDW )=1773.475 E(ELEC)=-25256.958 | | E(HARM)=1118.629 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=72.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.201 E(kin)=141.468 temperature=8.242 | | Etotal =206.710 grad(E)=0.906 E(BOND)=133.574 E(ANGL)=79.101 | | E(DIHE)=5.335 E(IMPR)=5.330 E(VDW )=60.420 E(ELEC)=182.308 | | E(HARM)=25.003 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=5.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13445.444 E(kin)=4915.911 temperature=286.419 | | Etotal =-18361.355 grad(E)=26.370 E(BOND)=2046.388 E(ANGL)=1342.809 | | E(DIHE)=629.818 E(IMPR)=88.520 E(VDW )=1801.632 E(ELEC)=-25412.717 | | E(HARM)=1059.171 E(CDIH)=10.249 E(NCS )=0.000 E(NOE )=72.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=975.930 E(kin)=348.565 temperature=20.309 | | Etotal =745.610 grad(E)=1.631 E(BOND)=176.766 E(ANGL)=127.443 | | E(DIHE)=8.492 E(IMPR)=7.517 E(VDW )=81.723 E(ELEC)=326.751 | | E(HARM)=292.874 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=6.382 | | 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 767478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12906.348 E(kin)=5022.705 temperature=292.641 | | Etotal =-17929.052 grad(E)=27.416 E(BOND)=2179.313 E(ANGL)=1414.636 | | E(DIHE)=647.993 E(IMPR)=95.450 E(VDW )=1884.715 E(ELEC)=-25372.062 | | E(HARM)=1139.235 E(CDIH)=10.380 E(NCS )=0.000 E(NOE )=71.287 | | 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)=-12989.620 E(kin)=5124.779 temperature=298.588 | | Etotal =-18114.398 grad(E)=26.950 E(BOND)=2114.305 E(ANGL)=1392.503 | | E(DIHE)=644.444 E(IMPR)=89.785 E(VDW )=1900.628 E(ELEC)=-25459.544 | | E(HARM)=1122.043 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=71.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.577 E(kin)=119.402 temperature=6.957 | | Etotal =131.503 grad(E)=0.941 E(BOND)=118.658 E(ANGL)=62.456 | | E(DIHE)=1.704 E(IMPR)=3.782 E(VDW )=10.295 E(ELEC)=71.837 | | E(HARM)=25.181 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=7.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13293.502 E(kin)=4985.534 temperature=290.475 | | Etotal =-18279.036 grad(E)=26.563 E(BOND)=2069.027 E(ANGL)=1359.374 | | E(DIHE)=634.694 E(IMPR)=88.941 E(VDW )=1834.631 E(ELEC)=-25428.326 | | E(HARM)=1080.128 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=72.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=825.824 E(kin)=308.942 temperature=18.000 | | Etotal =624.452 grad(E)=1.464 E(BOND)=162.939 E(ANGL)=112.591 | | E(DIHE)=9.827 E(IMPR)=6.542 E(VDW )=81.643 E(ELEC)=270.897 | | E(HARM)=241.398 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=6.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13065.620 E(kin)=5451.494 temperature=317.624 | | Etotal =-18517.114 grad(E)=25.285 E(BOND)=1892.307 E(ANGL)=1265.112 | | E(DIHE)=638.674 E(IMPR)=93.580 E(VDW )=1820.658 E(ELEC)=-25388.368 | | E(HARM)=1072.875 E(CDIH)=10.595 E(NCS )=0.000 E(NOE )=77.453 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12975.188 E(kin)=5185.895 temperature=302.149 | | Etotal =-18161.083 grad(E)=26.935 E(BOND)=2100.870 E(ANGL)=1390.655 | | E(DIHE)=644.887 E(IMPR)=92.802 E(VDW )=1831.983 E(ELEC)=-25423.081 | | E(HARM)=1117.383 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=73.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.177 E(kin)=97.611 temperature=5.687 | | Etotal =109.763 grad(E)=0.770 E(BOND)=128.462 E(ANGL)=57.937 | | E(DIHE)=2.601 E(IMPR)=2.051 E(VDW )=22.825 E(ELEC)=96.242 | | E(HARM)=15.331 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=3.308 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13213.924 E(kin)=5035.624 temperature=293.394 | | Etotal =-18249.548 grad(E)=26.656 E(BOND)=2076.988 E(ANGL)=1367.194 | | E(DIHE)=637.242 E(IMPR)=89.907 E(VDW )=1833.969 E(ELEC)=-25427.015 | | E(HARM)=1089.442 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=72.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=728.743 E(kin)=285.470 temperature=16.633 | | Etotal =545.963 grad(E)=1.335 E(BOND)=155.652 E(ANGL)=102.617 | | E(DIHE)=9.675 E(IMPR)=5.995 E(VDW )=71.629 E(ELEC)=239.499 | | E(HARM)=209.818 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=6.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16875 -2.97223 16.46235 velocity [A/ps] : 0.03362 -0.00538 -0.02302 ang. mom. [amu A/ps] : 910.83281-197600.55625 -10830.29160 kin. ener. [Kcal/mol] : 0.58118 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16875 -2.97223 16.46235 velocity [A/ps] : 0.02992 -0.02945 0.03358 ang. mom. [amu A/ps] : 58055.76829-165912.45047-149827.26935 kin. ener. [Kcal/mol] : 0.99435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16875 -2.97223 16.46235 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12725.518 E(kin)=6864.472 temperature=399.949 | | Etotal =-19589.990 grad(E)=24.776 E(BOND)=1892.307 E(ANGL)=1265.112 | | E(DIHE)=638.674 E(IMPR)=93.580 E(VDW )=1820.658 E(ELEC)=-25388.368 | | E(HARM)=0.000 E(CDIH)=10.595 E(NCS )=0.000 E(NOE )=77.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9073.072 E(kin)=6557.400 temperature=382.058 | | Etotal =-15630.472 grad(E)=31.982 E(BOND)=2745.210 E(ANGL)=1895.418 | | E(DIHE)=657.481 E(IMPR)=121.792 E(VDW )=1735.973 E(ELEC)=-24461.958 | | E(HARM)=1587.595 E(CDIH)=17.210 E(NCS )=0.000 E(NOE )=70.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10612.050 E(kin)=6260.777 temperature=364.776 | | Etotal =-16872.827 grad(E)=29.739 E(BOND)=2441.887 E(ANGL)=1669.067 | | E(DIHE)=650.967 E(IMPR)=104.485 E(VDW )=1845.840 E(ELEC)=-24975.902 | | E(HARM)=1306.939 E(CDIH)=12.085 E(NCS )=0.000 E(NOE )=71.805 | | 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)=1218.048 E(kin)=288.095 temperature=16.785 | | Etotal =1070.258 grad(E)=1.585 E(BOND)=189.419 E(ANGL)=155.901 | | E(DIHE)=3.706 E(IMPR)=10.173 E(VDW )=104.043 E(ELEC)=363.684 | | E(HARM)=540.055 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9329.938 E(kin)=6878.575 temperature=400.771 | | Etotal =-16208.513 grad(E)=31.611 E(BOND)=2709.289 E(ANGL)=1852.918 | | E(DIHE)=666.207 E(IMPR)=109.210 E(VDW )=1866.714 E(ELEC)=-24950.377 | | E(HARM)=1466.787 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=64.208 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9106.242 E(kin)=6917.192 temperature=403.021 | | Etotal =-16023.434 grad(E)=31.475 E(BOND)=2659.539 E(ANGL)=1840.577 | | E(DIHE)=662.469 E(IMPR)=114.339 E(VDW )=1746.515 E(ELEC)=-24616.488 | | E(HARM)=1481.054 E(CDIH)=11.311 E(NCS )=0.000 E(NOE )=77.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.061 E(kin)=132.197 temperature=7.702 | | Etotal =201.446 grad(E)=0.677 E(BOND)=137.950 E(ANGL)=61.465 | | E(DIHE)=3.411 E(IMPR)=6.046 E(VDW )=51.565 E(ELEC)=155.070 | | E(HARM)=24.500 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9859.146 E(kin)=6588.985 temperature=383.898 | | Etotal =-16448.131 grad(E)=30.607 E(BOND)=2550.713 E(ANGL)=1754.822 | | E(DIHE)=656.718 E(IMPR)=109.412 E(VDW )=1796.178 E(ELEC)=-24796.195 | | E(HARM)=1393.996 E(CDIH)=11.698 E(NCS )=0.000 E(NOE )=74.528 | | 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)=1147.957 E(kin)=397.439 temperature=23.156 | | Etotal =879.422 grad(E)=1.496 E(BOND)=198.237 E(ANGL)=146.272 | | E(DIHE)=6.765 E(IMPR)=9.710 E(VDW )=95.960 E(ELEC)=332.342 | | E(HARM)=392.057 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=7.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9203.272 E(kin)=6745.956 temperature=393.044 | | Etotal =-15949.228 grad(E)=31.762 E(BOND)=2717.810 E(ANGL)=1892.759 | | E(DIHE)=661.337 E(IMPR)=112.718 E(VDW )=1891.681 E(ELEC)=-24785.744 | | E(HARM)=1472.631 E(CDIH)=9.176 E(NCS )=0.000 E(NOE )=78.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9339.406 E(kin)=6840.460 temperature=398.550 | | Etotal =-16179.866 grad(E)=31.238 E(BOND)=2630.796 E(ANGL)=1808.961 | | E(DIHE)=661.297 E(IMPR)=107.743 E(VDW )=1858.888 E(ELEC)=-24774.257 | | E(HARM)=1436.625 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=77.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.895 E(kin)=102.391 temperature=5.966 | | Etotal =125.143 grad(E)=0.577 E(BOND)=117.965 E(ANGL)=58.906 | | E(DIHE)=3.073 E(IMPR)=5.116 E(VDW )=32.876 E(ELEC)=88.655 | | E(HARM)=21.096 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=7.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9685.899 E(kin)=6672.810 temperature=388.782 | | Etotal =-16358.709 grad(E)=30.817 E(BOND)=2577.407 E(ANGL)=1772.868 | | E(DIHE)=658.244 E(IMPR)=108.855 E(VDW )=1817.081 E(ELEC)=-24788.883 | | E(HARM)=1408.206 E(CDIH)=12.116 E(NCS )=0.000 E(NOE )=75.396 | | 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 150 steps ----------------------- | E(kin)+E(total)=969.224 E(kin)=350.504 temperature=20.422 | | Etotal =732.668 grad(E)=1.301 E(BOND)=179.618 E(ANGL)=126.774 | | E(DIHE)=6.190 E(IMPR)=8.497 E(VDW )=85.867 E(ELEC)=276.335 | | E(HARM)=320.974 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=7.293 | | 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 767103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9499.047 E(kin)=7167.471 temperature=417.603 | | Etotal =-16666.518 grad(E)=30.061 E(BOND)=2385.762 E(ANGL)=1721.621 | | E(DIHE)=650.485 E(IMPR)=108.123 E(VDW )=1882.731 E(ELEC)=-24885.134 | | E(HARM)=1378.719 E(CDIH)=21.884 E(NCS )=0.000 E(NOE )=69.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9284.571 E(kin)=6924.104 temperature=403.423 | | Etotal =-16208.675 grad(E)=31.260 E(BOND)=2627.801 E(ANGL)=1807.080 | | E(DIHE)=652.954 E(IMPR)=108.397 E(VDW )=1857.505 E(ELEC)=-24830.359 | | E(HARM)=1479.841 E(CDIH)=12.859 E(NCS )=0.000 E(NOE )=75.248 | | 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)=82.577 E(kin)=94.002 temperature=5.477 | | Etotal =150.695 grad(E)=0.516 E(BOND)=122.824 E(ANGL)=48.546 | | E(DIHE)=3.140 E(IMPR)=4.819 E(VDW )=35.449 E(ELEC)=86.808 | | E(HARM)=44.829 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=6.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9585.567 E(kin)=6735.633 temperature=392.442 | | Etotal =-16321.200 grad(E)=30.928 E(BOND)=2590.006 E(ANGL)=1781.421 | | E(DIHE)=656.922 E(IMPR)=108.741 E(VDW )=1827.187 E(ELEC)=-24799.252 | | E(HARM)=1426.114 E(CDIH)=12.302 E(NCS )=0.000 E(NOE )=75.359 | | 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 200 steps ----------------------- | E(kin)+E(total)=858.167 E(kin)=325.867 temperature=18.986 | | Etotal =642.261 grad(E)=1.171 E(BOND)=168.655 E(ANGL)=113.412 | | E(DIHE)=6.037 E(IMPR)=7.746 E(VDW )=78.424 E(ELEC)=243.879 | | E(HARM)=280.594 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=7.126 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16799 -2.97435 16.46704 velocity [A/ps] : -0.00094 -0.00099 -0.00513 ang. mom. [amu A/ps] : 148629.63411 117866.83899 -42041.83946 kin. ener. [Kcal/mol] : 0.00969 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16799 -2.97435 16.46704 velocity [A/ps] : -0.02329 -0.03447 0.01189 ang. mom. [amu A/ps] :-159396.99335 -60154.44265-118233.58389 kin. ener. [Kcal/mol] : 0.64399 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16799 -2.97435 16.46704 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9635.690 E(kin)=8409.547 temperature=489.971 | | Etotal =-18045.237 grad(E)=29.464 E(BOND)=2385.762 E(ANGL)=1721.621 | | E(DIHE)=650.485 E(IMPR)=108.123 E(VDW )=1882.731 E(ELEC)=-24885.134 | | E(HARM)=0.000 E(CDIH)=21.884 E(NCS )=0.000 E(NOE )=69.292 | | 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 766449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5249.430 E(kin)=8300.265 temperature=483.603 | | Etotal =-13549.695 grad(E)=36.013 E(BOND)=3387.470 E(ANGL)=2324.021 | | E(DIHE)=676.701 E(IMPR)=126.478 E(VDW )=1598.656 E(ELEC)=-23730.326 | | E(HARM)=1973.670 E(CDIH)=19.011 E(NCS )=0.000 E(NOE )=74.623 | | 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)=-7155.843 E(kin)=7858.693 temperature=457.876 | | Etotal =-15014.536 grad(E)=33.782 E(BOND)=2984.622 E(ANGL)=2071.871 | | E(DIHE)=660.653 E(IMPR)=113.617 E(VDW )=1835.013 E(ELEC)=-24366.239 | | E(HARM)=1592.795 E(CDIH)=14.202 E(NCS )=0.000 E(NOE )=78.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1460.490 E(kin)=311.125 temperature=18.127 | | Etotal =1310.405 grad(E)=1.646 E(BOND)=218.885 E(ANGL)=168.483 | | E(DIHE)=7.635 E(IMPR)=5.694 E(VDW )=144.917 E(ELEC)=454.798 | | E(HARM)=683.989 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=6.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5580.124 E(kin)=8612.651 temperature=501.804 | | Etotal =-14192.775 grad(E)=36.030 E(BOND)=3257.149 E(ANGL)=2292.836 | | E(DIHE)=672.504 E(IMPR)=124.020 E(VDW )=1793.255 E(ELEC)=-24196.325 | | E(HARM)=1771.275 E(CDIH)=19.372 E(NCS )=0.000 E(NOE )=73.139 | | 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)=-5310.213 E(kin)=8646.739 temperature=503.790 | | Etotal =-13956.952 grad(E)=35.741 E(BOND)=3252.625 E(ANGL)=2251.984 | | E(DIHE)=672.022 E(IMPR)=120.791 E(VDW )=1706.719 E(ELEC)=-23869.905 | | E(HARM)=1814.970 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=77.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.707 E(kin)=108.870 temperature=6.343 | | Etotal =204.585 grad(E)=0.574 E(BOND)=125.986 E(ANGL)=71.269 | | E(DIHE)=2.318 E(IMPR)=3.033 E(VDW )=65.230 E(ELEC)=182.933 | | E(HARM)=51.613 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6233.028 E(kin)=8252.716 temperature=480.833 | | Etotal =-14485.744 grad(E)=34.761 E(BOND)=3118.623 E(ANGL)=2161.927 | | E(DIHE)=666.337 E(IMPR)=117.204 E(VDW )=1770.866 E(ELEC)=-24118.072 | | E(HARM)=1703.883 E(CDIH)=15.038 E(NCS )=0.000 E(NOE )=78.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1388.731 E(kin)=457.799 temperature=26.673 | | Etotal =1076.629 grad(E)=1.575 E(BOND)=223.267 E(ANGL)=157.617 | | E(DIHE)=8.009 E(IMPR)=5.803 E(VDW )=129.394 E(ELEC)=426.309 | | E(HARM)=497.587 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=6.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5547.754 E(kin)=8332.029 temperature=485.454 | | Etotal =-13879.782 grad(E)=35.953 E(BOND)=3222.305 E(ANGL)=2305.017 | | E(DIHE)=664.789 E(IMPR)=121.765 E(VDW )=1964.894 E(ELEC)=-24080.273 | | E(HARM)=1827.574 E(CDIH)=21.007 E(NCS )=0.000 E(NOE )=73.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5634.470 E(kin)=8567.375 temperature=499.166 | | Etotal =-14201.845 grad(E)=35.373 E(BOND)=3212.890 E(ANGL)=2194.365 | | E(DIHE)=666.120 E(IMPR)=117.322 E(VDW )=1843.120 E(ELEC)=-24115.420 | | E(HARM)=1785.019 E(CDIH)=16.196 E(NCS )=0.000 E(NOE )=78.544 | | 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)=34.017 E(kin)=113.691 temperature=6.624 | | Etotal =125.792 grad(E)=0.731 E(BOND)=117.034 E(ANGL)=84.509 | | E(DIHE)=3.044 E(IMPR)=5.573 E(VDW )=72.409 E(ELEC)=104.102 | | E(HARM)=25.437 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=5.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6033.509 E(kin)=8357.602 temperature=486.944 | | Etotal =-14391.111 grad(E)=34.965 E(BOND)=3150.046 E(ANGL)=2172.740 | | E(DIHE)=666.265 E(IMPR)=117.243 E(VDW )=1794.951 E(ELEC)=-24117.188 | | E(HARM)=1730.928 E(CDIH)=15.424 E(NCS )=0.000 E(NOE )=78.480 | | 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 150 steps ----------------------- | E(kin)+E(total)=1168.639 E(kin)=407.469 temperature=23.741 | | Etotal =892.154 grad(E)=1.384 E(BOND)=199.430 E(ANGL)=138.479 | | E(DIHE)=6.772 E(IMPR)=5.728 E(VDW )=118.615 E(ELEC)=353.233 | | E(HARM)=408.339 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=6.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5683.981 E(kin)=8841.435 temperature=515.134 | | Etotal =-14525.416 grad(E)=34.039 E(BOND)=3001.873 E(ANGL)=2079.526 | | E(DIHE)=665.284 E(IMPR)=129.345 E(VDW )=1801.771 E(ELEC)=-24023.066 | | E(HARM)=1720.695 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=83.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5535.286 E(kin)=8616.306 temperature=502.017 | | Etotal =-14151.592 grad(E)=35.421 E(BOND)=3197.429 E(ANGL)=2253.871 | | E(DIHE)=666.866 E(IMPR)=125.682 E(VDW )=1868.364 E(ELEC)=-24132.131 | | E(HARM)=1776.310 E(CDIH)=17.351 E(NCS )=0.000 E(NOE )=74.664 | | 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)=73.443 E(kin)=98.099 temperature=5.716 | | Etotal =137.549 grad(E)=0.616 E(BOND)=135.270 E(ANGL)=70.130 | | E(DIHE)=2.722 E(IMPR)=3.037 E(VDW )=58.943 E(ELEC)=103.247 | | E(HARM)=23.076 E(CDIH)=3.941 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5908.953 E(kin)=8422.278 temperature=490.712 | | Etotal =-14331.231 grad(E)=35.079 E(BOND)=3161.891 E(ANGL)=2193.023 | | E(DIHE)=666.415 E(IMPR)=119.353 E(VDW )=1813.304 E(ELEC)=-24120.924 | | E(HARM)=1742.273 E(CDIH)=15.906 E(NCS )=0.000 E(NOE )=77.526 | | 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 200 steps ----------------------- | E(kin)+E(total)=1035.461 E(kin)=373.467 temperature=21.760 | | Etotal =782.586 grad(E)=1.253 E(BOND)=186.614 E(ANGL)=129.792 | | E(DIHE)=6.026 E(IMPR)=6.346 E(VDW )=111.496 E(ELEC)=310.302 | | E(HARM)=354.365 E(CDIH)=4.338 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : -0.00220 -0.03951 0.03780 ang. mom. [amu A/ps] : 127208.75662 477856.27284 7773.23745 kin. ener. [Kcal/mol] : 1.03051 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.02084 0.01249 0.00451 ang. mom. [amu A/ps] :-228039.97718-211484.66395 -3345.12742 kin. ener. [Kcal/mol] : 0.21007 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/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 14836 exclusions, 5043 interactions(1-4) and 9793 GB exclusions NBONDS: found 765166 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)=-6374.665 E(kin)=8540.878 temperature=497.622 | | Etotal =-14915.543 grad(E)=33.614 E(BOND)=3001.873 E(ANGL)=2079.526 | | E(DIHE)=1995.852 E(IMPR)=129.345 E(VDW )=1801.771 E(ELEC)=-24023.066 | | E(HARM)=0.000 E(CDIH)=15.218 E(NCS )=0.000 E(NOE )=83.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5103.575 E(kin)=8376.858 temperature=488.066 | | Etotal =-13480.433 grad(E)=35.146 E(BOND)=3131.949 E(ANGL)=2469.684 | | E(DIHE)=1858.215 E(IMPR)=145.559 E(VDW )=1433.982 E(ELEC)=-22644.525 | | E(HARM)=0.000 E(CDIH)=11.904 E(NCS )=0.000 E(NOE )=112.799 | | 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)=-5678.428 E(kin)=8421.280 temperature=490.654 | | Etotal =-14099.709 grad(E)=34.366 E(BOND)=3110.171 E(ANGL)=2315.644 | | E(DIHE)=1905.786 E(IMPR)=142.164 E(VDW )=1804.821 E(ELEC)=-23488.812 | | E(HARM)=0.000 E(CDIH)=16.202 E(NCS )=0.000 E(NOE )=94.315 | | 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)=432.096 E(kin)=120.754 temperature=7.036 | | Etotal =425.149 grad(E)=0.637 E(BOND)=107.671 E(ANGL)=98.718 | | E(DIHE)=37.514 E(IMPR)=3.805 E(VDW )=176.208 E(ELEC)=465.605 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=8.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4314.518 E(kin)=8505.386 temperature=495.555 | | Etotal =-12819.904 grad(E)=35.993 E(BOND)=3124.451 E(ANGL)=2598.468 | | E(DIHE)=1868.413 E(IMPR)=166.312 E(VDW )=761.656 E(ELEC)=-21452.537 | | E(HARM)=0.000 E(CDIH)=18.337 E(NCS )=0.000 E(NOE )=94.995 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4678.746 E(kin)=8490.925 temperature=494.712 | | Etotal =-13169.670 grad(E)=35.249 E(BOND)=3177.068 E(ANGL)=2503.329 | | E(DIHE)=1854.558 E(IMPR)=158.719 E(VDW )=1055.172 E(ELEC)=-22025.310 | | E(HARM)=0.000 E(CDIH)=16.853 E(NCS )=0.000 E(NOE )=89.940 | | 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 50 steps ----------------------- | E(kin)+E(total)=227.670 E(kin)=88.029 temperature=5.129 | | Etotal =237.192 grad(E)=0.502 E(BOND)=88.043 E(ANGL)=70.585 | | E(DIHE)=10.378 E(IMPR)=6.530 E(VDW )=200.011 E(ELEC)=385.846 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=12.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5178.587 E(kin)=8456.102 temperature=492.683 | | Etotal =-13634.689 grad(E)=34.807 E(BOND)=3143.619 E(ANGL)=2409.486 | | E(DIHE)=1880.172 E(IMPR)=150.442 E(VDW )=1429.997 E(ELEC)=-22757.061 | | E(HARM)=0.000 E(CDIH)=16.527 E(NCS )=0.000 E(NOE )=92.128 | | 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)=607.545 E(kin)=111.256 temperature=6.482 | | Etotal =578.575 grad(E)=0.724 E(BOND)=103.880 E(ANGL)=127.162 | | E(DIHE)=37.598 E(IMPR)=9.853 E(VDW )=419.547 E(ELEC)=847.521 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=10.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3894.663 E(kin)=8542.025 temperature=497.689 | | Etotal =-12436.688 grad(E)=36.591 E(BOND)=3216.135 E(ANGL)=2722.221 | | E(DIHE)=1873.876 E(IMPR)=179.137 E(VDW )=617.829 E(ELEC)=-21156.684 | | E(HARM)=0.000 E(CDIH)=11.143 E(NCS )=0.000 E(NOE )=99.654 | | 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)=-4050.799 E(kin)=8532.947 temperature=497.160 | | Etotal =-12583.746 grad(E)=35.809 E(BOND)=3241.986 E(ANGL)=2604.308 | | E(DIHE)=1872.471 E(IMPR)=175.280 E(VDW )=656.162 E(ELEC)=-21244.915 | | E(HARM)=0.000 E(CDIH)=18.900 E(NCS )=0.000 E(NOE )=92.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.166 E(kin)=101.502 temperature=5.914 | | Etotal =154.364 grad(E)=0.560 E(BOND)=98.270 E(ANGL)=75.646 | | E(DIHE)=6.913 E(IMPR)=5.277 E(VDW )=39.903 E(ELEC)=127.021 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4802.658 E(kin)=8481.717 temperature=494.176 | | Etotal =-13284.375 grad(E)=35.141 E(BOND)=3176.408 E(ANGL)=2474.427 | | E(DIHE)=1877.605 E(IMPR)=158.721 E(VDW )=1172.052 E(ELEC)=-22253.012 | | E(HARM)=0.000 E(CDIH)=17.318 E(NCS )=0.000 E(NOE )=92.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=731.749 E(kin)=114.010 temperature=6.643 | | Etotal =690.325 grad(E)=0.823 E(BOND)=112.086 E(ANGL)=145.334 | | E(DIHE)=31.169 E(IMPR)=14.529 E(VDW )=500.948 E(ELEC)=996.178 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=9.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3716.226 E(kin)=8536.865 temperature=497.389 | | Etotal =-12253.092 grad(E)=36.540 E(BOND)=3323.224 E(ANGL)=2695.313 | | E(DIHE)=1834.840 E(IMPR)=173.310 E(VDW )=629.641 E(ELEC)=-21027.451 | | E(HARM)=0.000 E(CDIH)=29.787 E(NCS )=0.000 E(NOE )=88.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3829.523 E(kin)=8560.806 temperature=498.784 | | Etotal =-12390.329 grad(E)=36.005 E(BOND)=3261.951 E(ANGL)=2659.543 | | E(DIHE)=1862.517 E(IMPR)=178.652 E(VDW )=612.797 E(ELEC)=-21085.460 | | E(HARM)=0.000 E(CDIH)=20.529 E(NCS )=0.000 E(NOE )=99.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.286 E(kin)=75.281 temperature=4.386 | | Etotal =101.962 grad(E)=0.519 E(BOND)=92.644 E(ANGL)=67.204 | | E(DIHE)=13.398 E(IMPR)=7.996 E(VDW )=38.881 E(ELEC)=75.594 | | E(HARM)=0.000 E(CDIH)=5.674 E(NCS )=0.000 E(NOE )=8.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4559.374 E(kin)=8501.489 temperature=495.328 | | Etotal =-13060.863 grad(E)=35.357 E(BOND)=3197.794 E(ANGL)=2520.706 | | E(DIHE)=1873.833 E(IMPR)=163.704 E(VDW )=1032.238 E(ELEC)=-21961.124 | | E(HARM)=0.000 E(CDIH)=18.121 E(NCS )=0.000 E(NOE )=93.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=761.658 E(kin)=111.078 temperature=6.472 | | Etotal =714.061 grad(E)=0.846 E(BOND)=113.755 E(ANGL)=152.957 | | E(DIHE)=28.569 E(IMPR)=15.773 E(VDW )=497.225 E(ELEC)=1000.651 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=9.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3753.728 E(kin)=8649.485 temperature=503.950 | | Etotal =-12403.213 grad(E)=35.789 E(BOND)=3263.585 E(ANGL)=2554.600 | | E(DIHE)=1839.004 E(IMPR)=175.407 E(VDW )=590.143 E(ELEC)=-20939.715 | | E(HARM)=0.000 E(CDIH)=25.871 E(NCS )=0.000 E(NOE )=87.892 | | 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)=-3743.905 E(kin)=8587.860 temperature=500.360 | | Etotal =-12331.765 grad(E)=36.066 E(BOND)=3255.037 E(ANGL)=2616.904 | | E(DIHE)=1867.909 E(IMPR)=174.337 E(VDW )=604.371 E(ELEC)=-20965.197 | | E(HARM)=0.000 E(CDIH)=22.016 E(NCS )=0.000 E(NOE )=92.858 | | 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)=30.791 E(kin)=76.326 temperature=4.447 | | Etotal =82.499 grad(E)=0.499 E(BOND)=75.428 E(ANGL)=76.143 | | E(DIHE)=12.259 E(IMPR)=7.095 E(VDW )=32.766 E(ELEC)=72.400 | | E(HARM)=0.000 E(CDIH)=7.236 E(NCS )=0.000 E(NOE )=7.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4396.280 E(kin)=8518.763 temperature=496.334 | | Etotal =-12915.044 grad(E)=35.499 E(BOND)=3209.243 E(ANGL)=2539.946 | | E(DIHE)=1872.648 E(IMPR)=165.830 E(VDW )=946.665 E(ELEC)=-21761.939 | | E(HARM)=0.000 E(CDIH)=18.900 E(NCS )=0.000 E(NOE )=93.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=755.438 E(kin)=110.587 temperature=6.443 | | Etotal =703.080 grad(E)=0.838 E(BOND)=109.610 E(ANGL)=146.140 | | E(DIHE)=26.242 E(IMPR)=15.073 E(VDW )=476.752 E(ELEC)=980.199 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=9.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3709.763 E(kin)=8469.405 temperature=493.458 | | Etotal =-12179.169 grad(E)=36.066 E(BOND)=3366.771 E(ANGL)=2553.284 | | E(DIHE)=1875.279 E(IMPR)=160.853 E(VDW )=535.724 E(ELEC)=-20778.829 | | E(HARM)=0.000 E(CDIH)=17.967 E(NCS )=0.000 E(NOE )=89.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3681.648 E(kin)=8571.678 temperature=499.417 | | Etotal =-12253.326 grad(E)=36.106 E(BOND)=3256.577 E(ANGL)=2603.803 | | E(DIHE)=1864.084 E(IMPR)=176.197 E(VDW )=567.899 E(ELEC)=-20837.705 | | E(HARM)=0.000 E(CDIH)=18.111 E(NCS )=0.000 E(NOE )=97.707 | | 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)=46.691 E(kin)=82.618 temperature=4.814 | | Etotal =86.681 grad(E)=0.473 E(BOND)=92.921 E(ANGL)=56.072 | | E(DIHE)=10.503 E(IMPR)=9.016 E(VDW )=25.952 E(ELEC)=71.057 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4277.175 E(kin)=8527.583 temperature=496.848 | | Etotal =-12804.757 grad(E)=35.600 E(BOND)=3217.132 E(ANGL)=2550.589 | | E(DIHE)=1871.221 E(IMPR)=167.558 E(VDW )=883.537 E(ELEC)=-21607.900 | | E(HARM)=0.000 E(CDIH)=18.769 E(NCS )=0.000 E(NOE )=94.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=739.504 E(kin)=108.248 temperature=6.307 | | Etotal =688.478 grad(E)=0.821 E(BOND)=108.454 E(ANGL)=137.433 | | E(DIHE)=24.544 E(IMPR)=14.758 E(VDW )=457.655 E(ELEC)=959.239 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=9.154 | | 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 727381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3680.458 E(kin)=8600.441 temperature=501.093 | | Etotal =-12280.898 grad(E)=35.788 E(BOND)=3336.781 E(ANGL)=2531.368 | | E(DIHE)=1834.121 E(IMPR)=175.501 E(VDW )=563.166 E(ELEC)=-20818.717 | | E(HARM)=0.000 E(CDIH)=16.656 E(NCS )=0.000 E(NOE )=80.226 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3671.158 E(kin)=8580.725 temperature=499.944 | | Etotal =-12251.883 grad(E)=36.086 E(BOND)=3251.126 E(ANGL)=2631.261 | | E(DIHE)=1839.511 E(IMPR)=184.738 E(VDW )=554.541 E(ELEC)=-20826.403 | | E(HARM)=0.000 E(CDIH)=17.684 E(NCS )=0.000 E(NOE )=95.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.495 E(kin)=59.741 temperature=3.481 | | Etotal =60.824 grad(E)=0.361 E(BOND)=87.821 E(ANGL)=53.982 | | E(DIHE)=10.621 E(IMPR)=11.205 E(VDW )=20.805 E(ELEC)=52.105 | | E(HARM)=0.000 E(CDIH)=4.874 E(NCS )=0.000 E(NOE )=9.760 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4190.601 E(kin)=8535.174 temperature=497.290 | | Etotal =-12725.775 grad(E)=35.670 E(BOND)=3221.988 E(ANGL)=2562.113 | | E(DIHE)=1866.691 E(IMPR)=170.013 E(VDW )=836.538 E(ELEC)=-21496.257 | | E(HARM)=0.000 E(CDIH)=18.614 E(NCS )=0.000 E(NOE )=94.526 | | 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 350 steps ----------------------- | E(kin)+E(total)=716.768 E(kin)=104.400 temperature=6.083 | | Etotal =666.517 grad(E)=0.791 E(BOND)=106.420 E(ANGL)=131.920 | | E(DIHE)=25.605 E(IMPR)=15.517 E(VDW )=439.138 E(ELEC)=929.442 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=9.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 722985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3523.123 E(kin)=8596.735 temperature=500.877 | | Etotal =-12119.857 grad(E)=36.080 E(BOND)=3342.115 E(ANGL)=2568.235 | | E(DIHE)=1849.650 E(IMPR)=183.660 E(VDW )=661.173 E(ELEC)=-20837.352 | | E(HARM)=0.000 E(CDIH)=12.748 E(NCS )=0.000 E(NOE )=99.913 | | 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)=-3586.179 E(kin)=8562.757 temperature=498.897 | | Etotal =-12148.936 grad(E)=36.190 E(BOND)=3262.305 E(ANGL)=2619.604 | | E(DIHE)=1854.757 E(IMPR)=184.599 E(VDW )=639.623 E(ELEC)=-20816.833 | | E(HARM)=0.000 E(CDIH)=19.377 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 50 steps ----------------------- | E(kin)+E(total)=40.372 E(kin)=53.518 temperature=3.118 | | Etotal =59.006 grad(E)=0.217 E(BOND)=76.590 E(ANGL)=41.938 | | E(DIHE)=6.492 E(IMPR)=5.740 E(VDW )=28.301 E(ELEC)=63.210 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=6.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4115.048 E(kin)=8538.622 temperature=497.491 | | Etotal =-12653.670 grad(E)=35.735 E(BOND)=3227.028 E(ANGL)=2569.300 | | E(DIHE)=1865.199 E(IMPR)=171.836 E(VDW )=811.923 E(ELEC)=-21411.329 | | E(HARM)=0.000 E(CDIH)=18.709 E(NCS )=0.000 E(NOE )=93.664 | | 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 400 steps ----------------------- | E(kin)+E(total)=699.784 E(kin)=99.891 temperature=5.820 | | Etotal =652.337 grad(E)=0.763 E(BOND)=104.022 E(ANGL)=125.733 | | E(DIHE)=24.382 E(IMPR)=15.429 E(VDW )=416.027 E(ELEC)=898.259 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=9.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3442.944 E(kin)=8505.450 temperature=495.558 | | Etotal =-11948.393 grad(E)=36.204 E(BOND)=3354.808 E(ANGL)=2622.566 | | E(DIHE)=1839.720 E(IMPR)=191.646 E(VDW )=649.440 E(ELEC)=-20739.681 | | E(HARM)=0.000 E(CDIH)=30.107 E(NCS )=0.000 E(NOE )=103.000 | | 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)=-3539.977 E(kin)=8569.731 temperature=499.304 | | Etotal =-12109.708 grad(E)=36.191 E(BOND)=3261.113 E(ANGL)=2632.099 | | E(DIHE)=1840.474 E(IMPR)=187.052 E(VDW )=606.454 E(ELEC)=-20750.381 | | E(HARM)=0.000 E(CDIH)=19.187 E(NCS )=0.000 E(NOE )=94.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.545 E(kin)=65.163 temperature=3.797 | | Etotal =88.058 grad(E)=0.417 E(BOND)=89.893 E(ANGL)=43.820 | | E(DIHE)=6.359 E(IMPR)=6.612 E(VDW )=28.256 E(ELEC)=64.503 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=11.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4051.151 E(kin)=8542.079 temperature=497.692 | | Etotal =-12593.230 grad(E)=35.785 E(BOND)=3230.815 E(ANGL)=2576.277 | | E(DIHE)=1862.452 E(IMPR)=173.527 E(VDW )=789.093 E(ELEC)=-21337.891 | | E(HARM)=0.000 E(CDIH)=18.762 E(NCS )=0.000 E(NOE )=93.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=684.222 E(kin)=97.144 temperature=5.660 | | Etotal =639.020 grad(E)=0.747 E(BOND)=103.106 E(ANGL)=121.058 | | E(DIHE)=24.358 E(IMPR)=15.470 E(VDW )=397.625 E(ELEC)=872.253 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=9.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3408.402 E(kin)=8693.020 temperature=506.487 | | Etotal =-12101.422 grad(E)=35.492 E(BOND)=3251.393 E(ANGL)=2646.423 | | E(DIHE)=1852.933 E(IMPR)=186.297 E(VDW )=529.706 E(ELEC)=-20679.854 | | E(HARM)=0.000 E(CDIH)=25.932 E(NCS )=0.000 E(NOE )=85.747 | | 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)=-3450.914 E(kin)=8580.502 temperature=499.931 | | Etotal =-12031.417 grad(E)=36.204 E(BOND)=3255.768 E(ANGL)=2610.936 | | E(DIHE)=1844.498 E(IMPR)=183.780 E(VDW )=546.200 E(ELEC)=-20584.011 | | E(HARM)=0.000 E(CDIH)=17.685 E(NCS )=0.000 E(NOE )=93.728 | | 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)=37.141 E(kin)=56.984 temperature=3.320 | | Etotal =65.900 grad(E)=0.275 E(BOND)=83.579 E(ANGL)=55.524 | | E(DIHE)=8.998 E(IMPR)=8.507 E(VDW )=32.965 E(ELEC)=88.018 | | E(HARM)=0.000 E(CDIH)=4.401 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3991.128 E(kin)=8545.921 temperature=497.916 | | Etotal =-12537.049 grad(E)=35.827 E(BOND)=3233.310 E(ANGL)=2579.743 | | E(DIHE)=1860.657 E(IMPR)=174.552 E(VDW )=764.804 E(ELEC)=-21262.503 | | E(HARM)=0.000 E(CDIH)=18.654 E(NCS )=0.000 E(NOE )=93.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=673.727 E(kin)=94.609 temperature=5.512 | | Etotal =629.566 grad(E)=0.725 E(BOND)=101.599 E(ANGL)=116.645 | | E(DIHE)=23.898 E(IMPR)=15.235 E(VDW )=384.335 E(ELEC)=858.293 | | E(HARM)=0.000 E(CDIH)=5.285 E(NCS )=0.000 E(NOE )=9.526 | | 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 718311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3390.853 E(kin)=8578.407 temperature=499.809 | | Etotal =-11969.259 grad(E)=36.685 E(BOND)=3461.690 E(ANGL)=2600.383 | | E(DIHE)=1871.915 E(IMPR)=182.670 E(VDW )=577.659 E(ELEC)=-20780.551 | | E(HARM)=0.000 E(CDIH)=22.584 E(NCS )=0.000 E(NOE )=94.391 | | 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)=-3371.733 E(kin)=8581.975 temperature=500.017 | | Etotal =-11953.708 grad(E)=36.240 E(BOND)=3257.700 E(ANGL)=2660.155 | | E(DIHE)=1857.490 E(IMPR)=190.135 E(VDW )=582.971 E(ELEC)=-20619.895 | | E(HARM)=0.000 E(CDIH)=20.963 E(NCS )=0.000 E(NOE )=96.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.560 E(kin)=67.757 temperature=3.948 | | Etotal =70.819 grad(E)=0.451 E(BOND)=80.383 E(ANGL)=46.823 | | E(DIHE)=11.875 E(IMPR)=7.483 E(VDW )=48.852 E(ELEC)=83.849 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=9.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3934.819 E(kin)=8549.199 temperature=498.107 | | Etotal =-12484.018 grad(E)=35.865 E(BOND)=3235.528 E(ANGL)=2587.053 | | E(DIHE)=1860.369 E(IMPR)=175.969 E(VDW )=748.274 E(ELEC)=-21204.084 | | E(HARM)=0.000 E(CDIH)=18.864 E(NCS )=0.000 E(NOE )=94.010 | | 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 550 steps ----------------------- | E(kin)+E(total)=666.622 E(kin)=93.069 temperature=5.423 | | Etotal =623.618 grad(E)=0.714 E(BOND)=100.103 E(ANGL)=114.467 | | E(DIHE)=23.083 E(IMPR)=15.367 E(VDW )=370.452 E(ELEC)=839.324 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=9.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3432.596 E(kin)=8559.777 temperature=498.724 | | Etotal =-11992.372 grad(E)=36.272 E(BOND)=3370.324 E(ANGL)=2547.895 | | E(DIHE)=1847.161 E(IMPR)=188.993 E(VDW )=553.812 E(ELEC)=-20614.715 | | E(HARM)=0.000 E(CDIH)=23.995 E(NCS )=0.000 E(NOE )=90.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3500.603 E(kin)=8583.660 temperature=500.115 | | Etotal =-12084.263 grad(E)=36.133 E(BOND)=3239.675 E(ANGL)=2600.573 | | E(DIHE)=1849.356 E(IMPR)=179.576 E(VDW )=566.032 E(ELEC)=-20632.952 | | E(HARM)=0.000 E(CDIH)=19.589 E(NCS )=0.000 E(NOE )=93.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.679 E(kin)=56.424 temperature=3.287 | | Etotal =57.810 grad(E)=0.210 E(BOND)=83.772 E(ANGL)=32.262 | | E(DIHE)=12.869 E(IMPR)=3.357 E(VDW )=18.947 E(ELEC)=64.378 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=6.928 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-3898.634 E(kin)=8552.071 temperature=498.275 | | Etotal =-12450.705 grad(E)=35.887 E(BOND)=3235.873 E(ANGL)=2588.180 | | E(DIHE)=1859.451 E(IMPR)=176.269 E(VDW )=733.087 E(ELEC)=-21156.490 | | E(HARM)=0.000 E(CDIH)=18.925 E(NCS )=0.000 E(NOE )=94.000 | | 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 600 steps ----------------------- | E(kin)+E(total)=649.495 E(kin)=91.083 temperature=5.307 | | Etotal =607.435 grad(E)=0.690 E(BOND)=98.852 E(ANGL)=110.053 | | E(DIHE)=22.616 E(IMPR)=14.779 E(VDW )=358.281 E(ELEC)=819.159 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=9.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3342.546 E(kin)=8613.002 temperature=501.825 | | Etotal =-11955.548 grad(E)=36.043 E(BOND)=3283.137 E(ANGL)=2538.193 | | E(DIHE)=1888.635 E(IMPR)=175.532 E(VDW )=465.645 E(ELEC)=-20440.194 | | E(HARM)=0.000 E(CDIH)=16.590 E(NCS )=0.000 E(NOE )=116.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3363.919 E(kin)=8572.259 temperature=499.451 | | Etotal =-11936.178 grad(E)=36.265 E(BOND)=3244.009 E(ANGL)=2626.848 | | E(DIHE)=1850.076 E(IMPR)=182.423 E(VDW )=546.189 E(ELEC)=-20505.839 | | E(HARM)=0.000 E(CDIH)=19.090 E(NCS )=0.000 E(NOE )=101.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.631 E(kin)=43.345 temperature=2.525 | | Etotal =50.790 grad(E)=0.235 E(BOND)=80.215 E(ANGL)=37.000 | | E(DIHE)=14.441 E(IMPR)=5.985 E(VDW )=48.006 E(ELEC)=67.035 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=12.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3857.502 E(kin)=8553.623 temperature=498.365 | | Etotal =-12411.126 grad(E)=35.916 E(BOND)=3236.499 E(ANGL)=2591.154 | | E(DIHE)=1858.730 E(IMPR)=176.743 E(VDW )=718.710 E(ELEC)=-21106.440 | | E(HARM)=0.000 E(CDIH)=18.937 E(NCS )=0.000 E(NOE )=94.540 | | 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 650 steps ----------------------- | E(kin)+E(total)=640.148 E(kin)=88.495 temperature=5.156 | | Etotal =599.659 grad(E)=0.674 E(BOND)=97.568 E(ANGL)=106.731 | | E(DIHE)=22.236 E(IMPR)=14.389 E(VDW )=348.064 E(ELEC)=806.108 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=9.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3322.213 E(kin)=8664.314 temperature=504.814 | | Etotal =-11986.527 grad(E)=36.477 E(BOND)=3247.259 E(ANGL)=2589.211 | | E(DIHE)=1846.842 E(IMPR)=184.059 E(VDW )=475.730 E(ELEC)=-20437.847 | | E(HARM)=0.000 E(CDIH)=13.659 E(NCS )=0.000 E(NOE )=94.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3343.285 E(kin)=8581.707 temperature=500.001 | | Etotal =-11924.993 grad(E)=36.282 E(BOND)=3244.181 E(ANGL)=2643.793 | | E(DIHE)=1867.061 E(IMPR)=178.373 E(VDW )=541.904 E(ELEC)=-20515.606 | | E(HARM)=0.000 E(CDIH)=18.804 E(NCS )=0.000 E(NOE )=96.496 | | 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)=24.757 E(kin)=52.347 temperature=3.050 | | Etotal =55.944 grad(E)=0.301 E(BOND)=70.225 E(ANGL)=42.191 | | E(DIHE)=12.729 E(IMPR)=4.545 E(VDW )=46.320 E(ELEC)=58.623 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=7.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3820.773 E(kin)=8555.629 temperature=498.482 | | Etotal =-12376.402 grad(E)=35.942 E(BOND)=3237.048 E(ANGL)=2594.914 | | E(DIHE)=1859.325 E(IMPR)=176.859 E(VDW )=706.081 E(ELEC)=-21064.237 | | E(HARM)=0.000 E(CDIH)=18.928 E(NCS )=0.000 E(NOE )=94.680 | | 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 700 steps ----------------------- | E(kin)+E(total)=630.952 E(kin)=86.718 temperature=5.053 | | Etotal =591.442 grad(E)=0.661 E(BOND)=95.895 E(ANGL)=104.349 | | E(DIHE)=21.801 E(IMPR)=13.925 E(VDW )=338.706 E(ELEC)=791.704 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=9.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 718005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3314.836 E(kin)=8537.622 temperature=497.433 | | Etotal =-11852.458 grad(E)=36.505 E(BOND)=3237.574 E(ANGL)=2684.201 | | E(DIHE)=1832.933 E(IMPR)=185.009 E(VDW )=575.175 E(ELEC)=-20479.166 | | E(HARM)=0.000 E(CDIH)=23.729 E(NCS )=0.000 E(NOE )=88.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3384.103 E(kin)=8578.820 temperature=499.833 | | Etotal =-11962.923 grad(E)=36.182 E(BOND)=3240.109 E(ANGL)=2643.850 | | E(DIHE)=1835.992 E(IMPR)=182.318 E(VDW )=529.612 E(ELEC)=-20504.882 | | E(HARM)=0.000 E(CDIH)=17.962 E(NCS )=0.000 E(NOE )=92.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.066 E(kin)=61.831 temperature=3.603 | | Etotal =73.410 grad(E)=0.293 E(BOND)=81.115 E(ANGL)=51.676 | | E(DIHE)=12.966 E(IMPR)=7.373 E(VDW )=49.574 E(ELEC)=70.968 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=5.085 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3791.661 E(kin)=8557.175 temperature=498.572 | | Etotal =-12348.837 grad(E)=35.958 E(BOND)=3237.252 E(ANGL)=2598.177 | | E(DIHE)=1857.769 E(IMPR)=177.223 E(VDW )=694.316 E(ELEC)=-21026.947 | | E(HARM)=0.000 E(CDIH)=18.863 E(NCS )=0.000 E(NOE )=94.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=619.304 E(kin)=85.481 temperature=4.980 | | Etotal =580.931 grad(E)=0.646 E(BOND)=94.984 E(ANGL)=102.420 | | E(DIHE)=22.106 E(IMPR)=13.655 E(VDW )=330.417 E(ELEC)=777.697 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=9.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3437.664 E(kin)=8544.424 temperature=497.829 | | Etotal =-11982.088 grad(E)=36.676 E(BOND)=3230.606 E(ANGL)=2666.436 | | E(DIHE)=1840.928 E(IMPR)=193.251 E(VDW )=591.868 E(ELEC)=-20615.076 | | E(HARM)=0.000 E(CDIH)=26.454 E(NCS )=0.000 E(NOE )=83.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3365.045 E(kin)=8597.658 temperature=500.931 | | Etotal =-11962.703 grad(E)=36.190 E(BOND)=3249.565 E(ANGL)=2629.013 | | E(DIHE)=1853.867 E(IMPR)=181.788 E(VDW )=580.823 E(ELEC)=-20571.669 | | E(HARM)=0.000 E(CDIH)=18.650 E(NCS )=0.000 E(NOE )=95.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.240 E(kin)=49.756 temperature=2.899 | | Etotal =66.062 grad(E)=0.310 E(BOND)=78.299 E(ANGL)=45.802 | | E(DIHE)=17.600 E(IMPR)=6.437 E(VDW )=40.874 E(ELEC)=83.893 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=14.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3764.998 E(kin)=8559.706 temperature=498.719 | | Etotal =-12324.703 grad(E)=35.973 E(BOND)=3238.021 E(ANGL)=2600.104 | | E(DIHE)=1857.525 E(IMPR)=177.508 E(VDW )=687.223 E(ELEC)=-20998.492 | | E(HARM)=0.000 E(CDIH)=18.850 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 800 steps ----------------------- | E(kin)+E(total)=608.549 E(kin)=84.268 temperature=4.910 | | Etotal =570.436 grad(E)=0.633 E(BOND)=94.075 E(ANGL)=100.105 | | E(DIHE)=21.872 E(IMPR)=13.365 E(VDW )=321.265 E(ELEC)=761.312 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=9.820 | | 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 722316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3448.235 E(kin)=8610.588 temperature=501.684 | | Etotal =-12058.824 grad(E)=35.928 E(BOND)=3141.602 E(ANGL)=2718.426 | | E(DIHE)=1857.674 E(IMPR)=191.825 E(VDW )=667.488 E(ELEC)=-20735.674 | | E(HARM)=0.000 E(CDIH)=24.230 E(NCS )=0.000 E(NOE )=75.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3472.594 E(kin)=8583.501 temperature=500.106 | | Etotal =-12056.095 grad(E)=36.017 E(BOND)=3232.254 E(ANGL)=2593.223 | | E(DIHE)=1847.999 E(IMPR)=191.628 E(VDW )=620.767 E(ELEC)=-20653.724 | | E(HARM)=0.000 E(CDIH)=16.888 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)=23.755 E(kin)=55.612 temperature=3.240 | | Etotal =59.215 grad(E)=0.339 E(BOND)=68.692 E(ANGL)=48.225 | | E(DIHE)=8.825 E(IMPR)=11.635 E(VDW )=41.577 E(ELEC)=69.436 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=9.543 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3747.798 E(kin)=8561.105 temperature=498.801 | | Etotal =-12308.903 grad(E)=35.975 E(BOND)=3237.682 E(ANGL)=2599.699 | | E(DIHE)=1856.965 E(IMPR)=178.339 E(VDW )=683.314 E(ELEC)=-20978.211 | | E(HARM)=0.000 E(CDIH)=18.735 E(NCS )=0.000 E(NOE )=94.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=594.402 E(kin)=83.046 temperature=4.839 | | Etotal =557.187 grad(E)=0.620 E(BOND)=92.785 E(ANGL)=97.831 | | E(DIHE)=21.444 E(IMPR)=13.679 E(VDW )=312.227 E(ELEC)=743.214 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=9.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3449.382 E(kin)=8545.382 temperature=497.885 | | Etotal =-11994.763 grad(E)=36.001 E(BOND)=3135.988 E(ANGL)=2639.754 | | E(DIHE)=1863.719 E(IMPR)=186.149 E(VDW )=676.945 E(ELEC)=-20622.873 | | E(HARM)=0.000 E(CDIH)=26.859 E(NCS )=0.000 E(NOE )=98.694 | | 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)=-3476.177 E(kin)=8579.006 temperature=499.844 | | Etotal =-12055.183 grad(E)=36.018 E(BOND)=3230.442 E(ANGL)=2613.673 | | E(DIHE)=1860.539 E(IMPR)=186.633 E(VDW )=722.529 E(ELEC)=-20770.419 | | E(HARM)=0.000 E(CDIH)=19.229 E(NCS )=0.000 E(NOE )=82.192 | | 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)=18.296 E(kin)=47.891 temperature=2.790 | | Etotal =50.570 grad(E)=0.217 E(BOND)=69.948 E(ANGL)=37.182 | | E(DIHE)=11.730 E(IMPR)=5.554 E(VDW )=25.288 E(ELEC)=68.079 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=5.788 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3732.708 E(kin)=8562.100 temperature=498.859 | | Etotal =-12294.807 grad(E)=35.978 E(BOND)=3237.280 E(ANGL)=2600.475 | | E(DIHE)=1857.164 E(IMPR)=178.800 E(VDW )=685.493 E(ELEC)=-20966.667 | | E(HARM)=0.000 E(CDIH)=18.762 E(NCS )=0.000 E(NOE )=93.887 | | 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 900 steps ----------------------- | E(kin)+E(total)=581.012 E(kin)=81.595 temperature=4.754 | | Etotal =544.729 grad(E)=0.604 E(BOND)=91.680 E(ANGL)=95.532 | | E(DIHE)=21.039 E(IMPR)=13.492 E(VDW )=303.622 E(ELEC)=724.018 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=10.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3377.893 E(kin)=8680.769 temperature=505.773 | | Etotal =-12058.662 grad(E)=36.026 E(BOND)=3191.508 E(ANGL)=2519.959 | | E(DIHE)=1829.357 E(IMPR)=184.544 E(VDW )=583.423 E(ELEC)=-20468.089 | | E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=87.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3398.410 E(kin)=8578.687 temperature=499.825 | | Etotal =-11977.097 grad(E)=36.054 E(BOND)=3219.336 E(ANGL)=2591.439 | | E(DIHE)=1851.530 E(IMPR)=180.669 E(VDW )=625.794 E(ELEC)=-20556.466 | | E(HARM)=0.000 E(CDIH)=17.800 E(NCS )=0.000 E(NOE )=92.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.002 E(kin)=55.168 temperature=3.214 | | Etotal =63.572 grad(E)=0.229 E(BOND)=70.932 E(ANGL)=37.621 | | E(DIHE)=9.378 E(IMPR)=5.120 E(VDW )=31.997 E(ELEC)=78.280 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3715.113 E(kin)=8562.973 temperature=498.910 | | Etotal =-12278.086 grad(E)=35.982 E(BOND)=3236.335 E(ANGL)=2600.000 | | E(DIHE)=1856.867 E(IMPR)=178.898 E(VDW )=682.351 E(ELEC)=-20945.078 | | E(HARM)=0.000 E(CDIH)=18.712 E(NCS )=0.000 E(NOE )=93.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=570.491 E(kin)=80.506 temperature=4.691 | | Etotal =535.124 grad(E)=0.591 E(BOND)=90.795 E(ANGL)=93.405 | | E(DIHE)=20.629 E(IMPR)=13.192 E(VDW )=295.915 E(ELEC)=710.862 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=9.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3436.340 E(kin)=8631.135 temperature=502.881 | | Etotal =-12067.475 grad(E)=36.015 E(BOND)=3101.465 E(ANGL)=2546.856 | | E(DIHE)=1827.618 E(IMPR)=186.839 E(VDW )=564.488 E(ELEC)=-20391.670 | | E(HARM)=0.000 E(CDIH)=7.412 E(NCS )=0.000 E(NOE )=89.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3456.132 E(kin)=8586.468 temperature=500.279 | | Etotal =-12042.599 grad(E)=36.054 E(BOND)=3221.733 E(ANGL)=2560.360 | | E(DIHE)=1824.870 E(IMPR)=180.813 E(VDW )=557.322 E(ELEC)=-20497.054 | | E(HARM)=0.000 E(CDIH)=17.744 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)=31.890 E(kin)=43.483 temperature=2.533 | | Etotal =48.543 grad(E)=0.211 E(BOND)=76.399 E(ANGL)=37.095 | | E(DIHE)=6.326 E(IMPR)=4.316 E(VDW )=18.865 E(ELEC)=61.304 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=8.763 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3702.164 E(kin)=8564.148 temperature=498.978 | | Etotal =-12266.311 grad(E)=35.985 E(BOND)=3235.605 E(ANGL)=2598.018 | | E(DIHE)=1855.267 E(IMPR)=178.994 E(VDW )=676.099 E(ELEC)=-20922.677 | | E(HARM)=0.000 E(CDIH)=18.663 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=558.949 E(kin)=79.233 temperature=4.616 | | Etotal =524.206 grad(E)=0.578 E(BOND)=90.186 E(ANGL)=91.824 | | E(DIHE)=21.328 E(IMPR)=12.900 E(VDW )=289.738 E(ELEC)=699.844 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=9.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3389.382 E(kin)=8496.568 temperature=495.041 | | Etotal =-11885.949 grad(E)=36.640 E(BOND)=3221.458 E(ANGL)=2599.176 | | E(DIHE)=1869.559 E(IMPR)=182.879 E(VDW )=540.455 E(ELEC)=-20410.764 | | E(HARM)=0.000 E(CDIH)=16.628 E(NCS )=0.000 E(NOE )=94.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3424.566 E(kin)=8575.501 temperature=499.640 | | Etotal =-12000.067 grad(E)=36.061 E(BOND)=3225.782 E(ANGL)=2570.594 | | E(DIHE)=1847.428 E(IMPR)=187.035 E(VDW )=575.989 E(ELEC)=-20518.115 | | E(HARM)=0.000 E(CDIH)=18.766 E(NCS )=0.000 E(NOE )=92.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.563 E(kin)=71.317 temperature=4.155 | | Etotal =92.817 grad(E)=0.253 E(BOND)=89.138 E(ANGL)=36.838 | | E(DIHE)=15.552 E(IMPR)=10.195 E(VDW )=31.564 E(ELEC)=55.898 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=7.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3688.945 E(kin)=8564.688 temperature=499.010 | | Etotal =-12253.633 grad(E)=35.989 E(BOND)=3235.138 E(ANGL)=2596.712 | | E(DIHE)=1854.894 E(IMPR)=179.377 E(VDW )=671.332 E(ELEC)=-20903.412 | | E(HARM)=0.000 E(CDIH)=18.668 E(NCS )=0.000 E(NOE )=93.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=548.859 E(kin)=78.912 temperature=4.598 | | Etotal =515.103 grad(E)=0.567 E(BOND)=90.161 E(ANGL)=90.161 | | E(DIHE)=21.155 E(IMPR)=12.899 E(VDW )=283.641 E(ELEC)=688.498 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=9.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3424.194 E(kin)=8597.825 temperature=500.940 | | Etotal =-12022.019 grad(E)=36.042 E(BOND)=3072.315 E(ANGL)=2626.838 | | E(DIHE)=1837.941 E(IMPR)=189.764 E(VDW )=552.190 E(ELEC)=-20419.024 | | E(HARM)=0.000 E(CDIH)=16.895 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3404.960 E(kin)=8585.872 temperature=500.244 | | Etotal =-11990.832 grad(E)=36.085 E(BOND)=3224.423 E(ANGL)=2592.487 | | E(DIHE)=1861.139 E(IMPR)=191.515 E(VDW )=586.619 E(ELEC)=-20565.942 | | E(HARM)=0.000 E(CDIH)=18.081 E(NCS )=0.000 E(NOE )=100.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.939 E(kin)=57.582 temperature=3.355 | | Etotal =57.080 grad(E)=0.229 E(BOND)=81.920 E(ANGL)=42.914 | | E(DIHE)=12.316 E(IMPR)=5.865 E(VDW )=38.295 E(ELEC)=72.231 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=5.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3676.037 E(kin)=8565.651 temperature=499.066 | | Etotal =-12241.688 grad(E)=35.993 E(BOND)=3234.651 E(ANGL)=2596.520 | | E(DIHE)=1855.178 E(IMPR)=179.928 E(VDW )=667.481 E(ELEC)=-20888.072 | | E(HARM)=0.000 E(CDIH)=18.641 E(NCS )=0.000 E(NOE )=93.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=539.505 E(kin)=78.193 temperature=4.556 | | Etotal =506.375 grad(E)=0.556 E(BOND)=89.830 E(ANGL)=88.566 | | E(DIHE)=20.875 E(IMPR)=12.914 E(VDW )=277.801 E(ELEC)=676.507 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=9.664 | | 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 730793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3441.458 E(kin)=8611.408 temperature=501.732 | | Etotal =-12052.866 grad(E)=35.555 E(BOND)=3174.564 E(ANGL)=2586.718 | | E(DIHE)=1835.211 E(IMPR)=181.555 E(VDW )=583.627 E(ELEC)=-20514.465 | | E(HARM)=0.000 E(CDIH)=16.182 E(NCS )=0.000 E(NOE )=83.742 | | 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)=-3416.124 E(kin)=8583.262 temperature=500.092 | | Etotal =-11999.385 grad(E)=35.997 E(BOND)=3215.414 E(ANGL)=2578.902 | | E(DIHE)=1827.211 E(IMPR)=180.645 E(VDW )=586.091 E(ELEC)=-20497.081 | | E(HARM)=0.000 E(CDIH)=17.271 E(NCS )=0.000 E(NOE )=92.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.087 E(kin)=53.517 temperature=3.118 | | Etotal =54.064 grad(E)=0.259 E(BOND)=84.318 E(ANGL)=47.164 | | E(DIHE)=12.532 E(IMPR)=4.325 E(VDW )=20.371 E(ELEC)=58.188 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3664.736 E(kin)=8566.417 temperature=499.110 | | Etotal =-12231.153 grad(E)=35.993 E(BOND)=3233.814 E(ANGL)=2595.754 | | E(DIHE)=1853.962 E(IMPR)=179.960 E(VDW )=663.943 E(ELEC)=-20871.073 | | E(HARM)=0.000 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=93.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=530.312 E(kin)=77.368 temperature=4.508 | | Etotal =497.831 grad(E)=0.547 E(BOND)=89.683 E(ANGL)=87.250 | | E(DIHE)=21.359 E(IMPR)=12.663 E(VDW )=272.235 E(ELEC)=666.535 | | E(HARM)=0.000 E(CDIH)=5.201 E(NCS )=0.000 E(NOE )=9.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3391.050 E(kin)=8650.683 temperature=504.020 | | Etotal =-12041.733 grad(E)=35.792 E(BOND)=3168.056 E(ANGL)=2603.514 | | E(DIHE)=1835.237 E(IMPR)=198.397 E(VDW )=529.066 E(ELEC)=-20479.430 | | E(HARM)=0.000 E(CDIH)=24.025 E(NCS )=0.000 E(NOE )=79.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3426.471 E(kin)=8577.596 temperature=499.762 | | Etotal =-12004.067 grad(E)=36.036 E(BOND)=3217.636 E(ANGL)=2553.373 | | E(DIHE)=1836.712 E(IMPR)=191.588 E(VDW )=552.576 E(ELEC)=-20468.506 | | E(HARM)=0.000 E(CDIH)=17.891 E(NCS )=0.000 E(NOE )=94.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.252 E(kin)=69.369 temperature=4.042 | | Etotal =72.491 grad(E)=0.254 E(BOND)=71.564 E(ANGL)=37.642 | | E(DIHE)=7.832 E(IMPR)=6.760 E(VDW )=24.253 E(ELEC)=61.688 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=7.588 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3654.808 E(kin)=8566.883 temperature=499.138 | | Etotal =-12221.691 grad(E)=35.995 E(BOND)=3233.140 E(ANGL)=2593.988 | | E(DIHE)=1853.243 E(IMPR)=180.444 E(VDW )=659.302 E(ELEC)=-20854.299 | | E(HARM)=0.000 E(CDIH)=18.553 E(NCS )=0.000 E(NOE )=93.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=521.369 E(kin)=77.083 temperature=4.491 | | Etotal =489.681 grad(E)=0.538 E(BOND)=89.061 E(ANGL)=86.175 | | E(DIHE)=21.251 E(IMPR)=12.688 E(VDW )=267.476 E(ELEC)=657.561 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=9.492 | | 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 732684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3404.666 E(kin)=8474.754 temperature=493.770 | | Etotal =-11879.419 grad(E)=36.376 E(BOND)=3253.839 E(ANGL)=2667.114 | | E(DIHE)=1823.098 E(IMPR)=186.620 E(VDW )=622.297 E(ELEC)=-20553.805 | | E(HARM)=0.000 E(CDIH)=17.754 E(NCS )=0.000 E(NOE )=103.664 | | 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)=-3434.332 E(kin)=8579.509 temperature=499.873 | | Etotal =-12013.841 grad(E)=36.064 E(BOND)=3217.528 E(ANGL)=2571.519 | | E(DIHE)=1838.065 E(IMPR)=187.880 E(VDW )=616.909 E(ELEC)=-20559.104 | | E(HARM)=0.000 E(CDIH)=15.477 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 50 steps ----------------------- | E(kin)+E(total)=29.853 E(kin)=56.631 temperature=3.299 | | Etotal =64.272 grad(E)=0.320 E(BOND)=72.774 E(ANGL)=50.480 | | E(DIHE)=9.391 E(IMPR)=5.443 E(VDW )=61.665 E(ELEC)=74.799 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=8.903 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3645.989 E(kin)=8567.388 temperature=499.167 | | Etotal =-12213.377 grad(E)=35.998 E(BOND)=3232.516 E(ANGL)=2593.089 | | E(DIHE)=1852.636 E(IMPR)=180.742 E(VDW )=657.607 E(ELEC)=-20842.491 | | E(HARM)=0.000 E(CDIH)=18.430 E(NCS )=0.000 E(NOE )=94.095 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=512.694 E(kin)=76.411 temperature=4.452 | | Etotal =481.685 grad(E)=0.531 E(BOND)=88.520 E(ANGL)=85.149 | | E(DIHE)=21.117 E(IMPR)=12.564 E(VDW )=262.493 E(ELEC)=647.040 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=9.500 | | 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 733655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3524.143 E(kin)=8653.964 temperature=504.211 | | Etotal =-12178.108 grad(E)=35.610 E(BOND)=3076.427 E(ANGL)=2512.729 | | E(DIHE)=1815.778 E(IMPR)=195.821 E(VDW )=550.767 E(ELEC)=-20455.396 | | E(HARM)=0.000 E(CDIH)=21.429 E(NCS )=0.000 E(NOE )=104.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3479.602 E(kin)=8600.157 temperature=501.076 | | Etotal =-12079.759 grad(E)=36.003 E(BOND)=3207.486 E(ANGL)=2555.875 | | E(DIHE)=1820.212 E(IMPR)=189.732 E(VDW )=586.989 E(ELEC)=-20557.122 | | E(HARM)=0.000 E(CDIH)=17.341 E(NCS )=0.000 E(NOE )=99.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.795 E(kin)=57.328 temperature=3.340 | | Etotal =64.908 grad(E)=0.240 E(BOND)=85.915 E(ANGL)=48.140 | | E(DIHE)=9.743 E(IMPR)=4.778 E(VDW )=34.414 E(ELEC)=76.008 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=8.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3639.590 E(kin)=8568.648 temperature=499.240 | | Etotal =-12208.238 grad(E)=35.998 E(BOND)=3231.553 E(ANGL)=2591.658 | | E(DIHE)=1851.389 E(IMPR)=181.087 E(VDW )=654.891 E(ELEC)=-20831.516 | | E(HARM)=0.000 E(CDIH)=18.388 E(NCS )=0.000 E(NOE )=94.312 | | 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 1300 steps ----------------------- | E(kin)+E(total)=503.846 E(kin)=76.027 temperature=4.430 | | Etotal =473.200 grad(E)=0.523 E(BOND)=88.552 E(ANGL)=84.332 | | E(DIHE)=21.710 E(IMPR)=12.476 E(VDW )=257.842 E(ELEC)=637.019 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=9.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3479.940 E(kin)=8554.577 temperature=498.421 | | Etotal =-12034.517 grad(E)=36.299 E(BOND)=3198.711 E(ANGL)=2617.587 | | E(DIHE)=1833.730 E(IMPR)=194.452 E(VDW )=601.164 E(ELEC)=-20586.059 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=92.702 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3483.562 E(kin)=8576.379 temperature=499.691 | | Etotal =-12059.940 grad(E)=35.931 E(BOND)=3202.501 E(ANGL)=2545.912 | | E(DIHE)=1825.235 E(IMPR)=188.948 E(VDW )=642.439 E(ELEC)=-20583.706 | | E(HARM)=0.000 E(CDIH)=20.422 E(NCS )=0.000 E(NOE )=98.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.970 E(kin)=56.837 temperature=3.312 | | Etotal =59.698 grad(E)=0.364 E(BOND)=70.959 E(ANGL)=46.427 | | E(DIHE)=11.435 E(IMPR)=6.527 E(VDW )=50.559 E(ELEC)=72.069 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=6.760 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3633.811 E(kin)=8568.934 temperature=499.257 | | Etotal =-12202.745 grad(E)=35.996 E(BOND)=3230.477 E(ANGL)=2589.964 | | E(DIHE)=1850.420 E(IMPR)=181.378 E(VDW )=654.429 E(ELEC)=-20822.337 | | E(HARM)=0.000 E(CDIH)=18.463 E(NCS )=0.000 E(NOE )=94.460 | | 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 1350 steps ----------------------- | E(kin)+E(total)=495.330 E(kin)=75.418 temperature=4.394 | | Etotal =465.340 grad(E)=0.518 E(BOND)=88.134 E(ANGL)=83.683 | | E(DIHE)=21.979 E(IMPR)=12.396 E(VDW )=253.220 E(ELEC)=627.014 | | E(HARM)=0.000 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=9.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3477.741 E(kin)=8586.604 temperature=500.287 | | Etotal =-12064.345 grad(E)=36.139 E(BOND)=3190.121 E(ANGL)=2533.440 | | E(DIHE)=1847.127 E(IMPR)=182.183 E(VDW )=567.073 E(ELEC)=-20502.176 | | E(HARM)=0.000 E(CDIH)=15.841 E(NCS )=0.000 E(NOE )=102.046 | | 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)=-3472.067 E(kin)=8581.916 temperature=500.013 | | Etotal =-12053.982 grad(E)=35.950 E(BOND)=3197.343 E(ANGL)=2540.312 | | E(DIHE)=1831.586 E(IMPR)=183.612 E(VDW )=587.893 E(ELEC)=-20512.530 | | E(HARM)=0.000 E(CDIH)=18.769 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 50 steps ----------------------- | E(kin)+E(total)=29.327 E(kin)=52.384 temperature=3.052 | | Etotal =55.791 grad(E)=0.218 E(BOND)=63.998 E(ANGL)=53.663 | | E(DIHE)=7.022 E(IMPR)=5.878 E(VDW )=22.359 E(ELEC)=87.954 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=9.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3628.034 E(kin)=8569.398 temperature=499.284 | | Etotal =-12197.432 grad(E)=35.994 E(BOND)=3229.294 E(ANGL)=2588.190 | | E(DIHE)=1849.748 E(IMPR)=181.458 E(VDW )=652.053 E(ELEC)=-20811.273 | | E(HARM)=0.000 E(CDIH)=18.474 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 1400 steps ----------------------- | E(kin)+E(total)=487.361 E(kin)=74.756 temperature=4.356 | | Etotal =457.910 grad(E)=0.510 E(BOND)=87.603 E(ANGL)=83.310 | | E(DIHE)=21.905 E(IMPR)=12.230 E(VDW )=249.000 E(ELEC)=618.617 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=9.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3417.296 E(kin)=8480.832 temperature=494.124 | | Etotal =-11898.128 grad(E)=36.089 E(BOND)=3244.441 E(ANGL)=2563.282 | | E(DIHE)=1837.429 E(IMPR)=173.439 E(VDW )=458.738 E(ELEC)=-20283.657 | | E(HARM)=0.000 E(CDIH)=14.053 E(NCS )=0.000 E(NOE )=94.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3466.845 E(kin)=8571.419 temperature=499.402 | | Etotal =-12038.264 grad(E)=35.899 E(BOND)=3182.372 E(ANGL)=2527.594 | | E(DIHE)=1842.173 E(IMPR)=181.838 E(VDW )=509.291 E(ELEC)=-20385.590 | | E(HARM)=0.000 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=87.926 | | 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)=30.319 E(kin)=49.412 temperature=2.879 | | Etotal =61.111 grad(E)=0.280 E(BOND)=73.614 E(ANGL)=46.432 | | E(DIHE)=10.576 E(IMPR)=8.626 E(VDW )=44.216 E(ELEC)=92.046 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=5.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3622.476 E(kin)=8569.468 temperature=499.288 | | Etotal =-12191.944 grad(E)=35.991 E(BOND)=3227.676 E(ANGL)=2586.101 | | E(DIHE)=1849.486 E(IMPR)=181.471 E(VDW )=647.130 E(ELEC)=-20796.594 | | E(HARM)=0.000 E(CDIH)=18.394 E(NCS )=0.000 E(NOE )=94.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=479.820 E(kin)=74.028 temperature=4.313 | | Etotal =451.024 grad(E)=0.505 E(BOND)=87.578 E(ANGL)=83.053 | | E(DIHE)=21.657 E(IMPR)=12.124 E(VDW )=246.189 E(ELEC)=613.038 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=9.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3414.464 E(kin)=8521.847 temperature=496.514 | | Etotal =-11936.311 grad(E)=36.081 E(BOND)=3239.726 E(ANGL)=2544.116 | | E(DIHE)=1830.385 E(IMPR)=184.549 E(VDW )=593.189 E(ELEC)=-20430.568 | | E(HARM)=0.000 E(CDIH)=10.457 E(NCS )=0.000 E(NOE )=91.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3401.250 E(kin)=8583.505 temperature=500.106 | | Etotal =-11984.754 grad(E)=35.925 E(BOND)=3183.403 E(ANGL)=2528.524 | | E(DIHE)=1830.819 E(IMPR)=183.323 E(VDW )=507.242 E(ELEC)=-20331.326 | | E(HARM)=0.000 E(CDIH)=18.500 E(NCS )=0.000 E(NOE )=94.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.508 E(kin)=56.254 temperature=3.278 | | Etotal =60.919 grad(E)=0.216 E(BOND)=61.673 E(ANGL)=41.910 | | E(DIHE)=14.987 E(IMPR)=6.611 E(VDW )=39.283 E(ELEC)=61.474 | | E(HARM)=0.000 E(CDIH)=7.058 E(NCS )=0.000 E(NOE )=6.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3615.102 E(kin)=8569.936 temperature=499.315 | | Etotal =-12185.037 grad(E)=35.989 E(BOND)=3226.200 E(ANGL)=2584.182 | | E(DIHE)=1848.864 E(IMPR)=181.533 E(VDW )=642.467 E(ELEC)=-20781.085 | | E(HARM)=0.000 E(CDIH)=18.397 E(NCS )=0.000 E(NOE )=94.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=473.461 E(kin)=73.548 temperature=4.285 | | Etotal =445.140 grad(E)=0.498 E(BOND)=87.202 E(ANGL)=82.664 | | E(DIHE)=21.728 E(IMPR)=11.986 E(VDW )=243.455 E(ELEC)=608.597 | | E(HARM)=0.000 E(CDIH)=5.237 E(NCS )=0.000 E(NOE )=9.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3309.392 E(kin)=8583.893 temperature=500.129 | | Etotal =-11893.285 grad(E)=35.904 E(BOND)=3182.142 E(ANGL)=2673.610 | | E(DIHE)=1820.238 E(IMPR)=189.438 E(VDW )=535.326 E(ELEC)=-20409.377 | | E(HARM)=0.000 E(CDIH)=21.957 E(NCS )=0.000 E(NOE )=93.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3349.304 E(kin)=8568.594 temperature=499.237 | | Etotal =-11917.898 grad(E)=35.897 E(BOND)=3187.347 E(ANGL)=2563.120 | | E(DIHE)=1829.870 E(IMPR)=188.024 E(VDW )=558.406 E(ELEC)=-20359.983 | | E(HARM)=0.000 E(CDIH)=17.929 E(NCS )=0.000 E(NOE )=97.389 | | 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)=26.675 E(kin)=50.326 temperature=2.932 | | Etotal =51.573 grad(E)=0.218 E(BOND)=62.412 E(ANGL)=38.832 | | E(DIHE)=7.524 E(IMPR)=5.647 E(VDW )=21.878 E(ELEC)=52.622 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=5.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3606.528 E(kin)=8569.892 temperature=499.313 | | Etotal =-12176.420 grad(E)=35.986 E(BOND)=3224.947 E(ANGL)=2583.502 | | E(DIHE)=1848.251 E(IMPR)=181.742 E(VDW )=639.756 E(ELEC)=-20767.501 | | E(HARM)=0.000 E(CDIH)=18.382 E(NCS )=0.000 E(NOE )=94.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=468.148 E(kin)=72.915 temperature=4.248 | | Etotal =440.535 grad(E)=0.492 E(BOND)=86.785 E(ANGL)=81.703 | | E(DIHE)=21.679 E(IMPR)=11.890 E(VDW )=239.989 E(ELEC)=603.380 | | E(HARM)=0.000 E(CDIH)=5.233 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 728829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3343.508 E(kin)=8546.473 temperature=497.948 | | Etotal =-11889.982 grad(E)=36.004 E(BOND)=3221.839 E(ANGL)=2549.110 | | E(DIHE)=1833.500 E(IMPR)=175.417 E(VDW )=564.342 E(ELEC)=-20349.500 | | E(HARM)=0.000 E(CDIH)=25.560 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3356.183 E(kin)=8587.353 temperature=500.330 | | Etotal =-11943.536 grad(E)=35.851 E(BOND)=3181.263 E(ANGL)=2564.461 | | E(DIHE)=1830.290 E(IMPR)=183.954 E(VDW )=610.952 E(ELEC)=-20423.135 | | E(HARM)=0.000 E(CDIH)=20.247 E(NCS )=0.000 E(NOE )=88.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.261 E(kin)=57.658 temperature=3.359 | | Etotal =54.766 grad(E)=0.226 E(BOND)=69.334 E(ANGL)=42.160 | | E(DIHE)=5.032 E(IMPR)=5.667 E(VDW )=35.180 E(ELEC)=69.501 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=6.095 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3598.704 E(kin)=8570.438 temperature=499.345 | | Etotal =-12169.142 grad(E)=35.981 E(BOND)=3223.581 E(ANGL)=2582.907 | | E(DIHE)=1847.690 E(IMPR)=181.812 E(VDW )=638.856 E(ELEC)=-20756.740 | | E(HARM)=0.000 E(CDIH)=18.440 E(NCS )=0.000 E(NOE )=94.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=462.843 E(kin)=72.550 temperature=4.227 | | Etotal =435.594 grad(E)=0.486 E(BOND)=86.627 E(ANGL)=80.829 | | E(DIHE)=21.584 E(IMPR)=11.752 E(VDW )=236.344 E(ELEC)=597.018 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=9.296 | | 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 728567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3193.464 E(kin)=8559.317 temperature=498.697 | | Etotal =-11752.781 grad(E)=36.216 E(BOND)=3282.905 E(ANGL)=2557.897 | | E(DIHE)=1823.739 E(IMPR)=189.984 E(VDW )=442.992 E(ELEC)=-20162.013 | | E(HARM)=0.000 E(CDIH)=15.506 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3239.782 E(kin)=8562.524 temperature=498.884 | | Etotal =-11802.305 grad(E)=35.941 E(BOND)=3184.338 E(ANGL)=2558.308 | | E(DIHE)=1836.207 E(IMPR)=184.820 E(VDW )=507.704 E(ELEC)=-20182.781 | | E(HARM)=0.000 E(CDIH)=16.566 E(NCS )=0.000 E(NOE )=92.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.679 E(kin)=58.325 temperature=3.398 | | Etotal =62.524 grad(E)=0.281 E(BOND)=70.995 E(ANGL)=30.287 | | E(DIHE)=6.982 E(IMPR)=5.024 E(VDW )=35.962 E(ELEC)=54.658 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=9.090 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3587.828 E(kin)=8570.198 temperature=499.331 | | Etotal =-12158.026 grad(E)=35.980 E(BOND)=3222.392 E(ANGL)=2582.162 | | E(DIHE)=1847.342 E(IMPR)=181.903 E(VDW )=634.881 E(ELEC)=-20739.347 | | E(HARM)=0.000 E(CDIH)=18.383 E(NCS )=0.000 E(NOE )=94.257 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=459.976 E(kin)=72.173 temperature=4.205 | | Etotal =433.664 grad(E)=0.481 E(BOND)=86.457 E(ANGL)=79.880 | | E(DIHE)=21.380 E(IMPR)=11.617 E(VDW )=233.903 E(ELEC)=596.155 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=9.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3174.273 E(kin)=8590.506 temperature=500.514 | | Etotal =-11764.778 grad(E)=35.720 E(BOND)=3208.371 E(ANGL)=2526.723 | | E(DIHE)=1830.699 E(IMPR)=196.311 E(VDW )=378.925 E(ELEC)=-20002.101 | | E(HARM)=0.000 E(CDIH)=19.041 E(NCS )=0.000 E(NOE )=77.253 | | 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)=-3222.671 E(kin)=8579.927 temperature=499.898 | | Etotal =-11802.598 grad(E)=35.887 E(BOND)=3163.722 E(ANGL)=2562.739 | | E(DIHE)=1829.415 E(IMPR)=188.885 E(VDW )=392.839 E(ELEC)=-20047.727 | | E(HARM)=0.000 E(CDIH)=18.527 E(NCS )=0.000 E(NOE )=89.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.177 E(kin)=65.077 temperature=3.792 | | Etotal =69.673 grad(E)=0.309 E(BOND)=78.220 E(ANGL)=34.613 | | E(DIHE)=13.548 E(IMPR)=5.009 E(VDW )=30.937 E(ELEC)=65.414 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=8.920 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3577.088 E(kin)=8570.484 temperature=499.347 | | Etotal =-12147.572 grad(E)=35.978 E(BOND)=3220.667 E(ANGL)=2581.591 | | E(DIHE)=1846.815 E(IMPR)=182.108 E(VDW )=627.762 E(ELEC)=-20719.005 | | E(HARM)=0.000 E(CDIH)=18.388 E(NCS )=0.000 E(NOE )=94.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=457.368 E(kin)=71.993 temperature=4.195 | | Etotal =431.605 grad(E)=0.477 E(BOND)=86.794 E(ANGL)=78.988 | | E(DIHE)=21.406 E(IMPR)=11.537 E(VDW )=234.098 E(ELEC)=598.940 | | E(HARM)=0.000 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=9.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3259.217 E(kin)=8560.219 temperature=498.749 | | Etotal =-11819.436 grad(E)=35.582 E(BOND)=3128.093 E(ANGL)=2497.766 | | E(DIHE)=1833.254 E(IMPR)=184.699 E(VDW )=567.360 E(ELEC)=-20150.374 | | E(HARM)=0.000 E(CDIH)=23.817 E(NCS )=0.000 E(NOE )=95.949 | | 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)=-3228.027 E(kin)=8590.748 temperature=500.528 | | Etotal =-11818.775 grad(E)=35.867 E(BOND)=3165.121 E(ANGL)=2536.481 | | E(DIHE)=1821.686 E(IMPR)=180.039 E(VDW )=444.934 E(ELEC)=-20078.250 | | E(HARM)=0.000 E(CDIH)=17.415 E(NCS )=0.000 E(NOE )=93.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.370 E(kin)=54.105 temperature=3.152 | | Etotal =65.470 grad(E)=0.212 E(BOND)=59.849 E(ANGL)=35.456 | | E(DIHE)=11.237 E(IMPR)=5.693 E(VDW )=71.848 E(ELEC)=104.292 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=8.654 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3567.115 E(kin)=8571.063 temperature=499.381 | | Etotal =-12138.178 grad(E)=35.974 E(BOND)=3219.080 E(ANGL)=2580.302 | | E(DIHE)=1846.097 E(IMPR)=182.049 E(VDW )=622.539 E(ELEC)=-20700.698 | | E(HARM)=0.000 E(CDIH)=18.360 E(NCS )=0.000 E(NOE )=94.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=454.592 E(kin)=71.624 temperature=4.173 | | Etotal =429.049 grad(E)=0.472 E(BOND)=86.637 E(ANGL)=78.443 | | E(DIHE)=21.593 E(IMPR)=11.417 E(VDW )=233.048 E(ELEC)=600.154 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=9.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3411.158 E(kin)=8612.281 temperature=501.783 | | Etotal =-12023.439 grad(E)=35.350 E(BOND)=3090.685 E(ANGL)=2441.277 | | E(DIHE)=1849.613 E(IMPR)=181.868 E(VDW )=482.517 E(ELEC)=-20190.600 | | E(HARM)=0.000 E(CDIH)=26.814 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3259.419 E(kin)=8602.235 temperature=501.197 | | Etotal =-11861.654 grad(E)=35.843 E(BOND)=3158.419 E(ANGL)=2528.412 | | E(DIHE)=1832.816 E(IMPR)=181.386 E(VDW )=495.379 E(ELEC)=-20166.757 | | E(HARM)=0.000 E(CDIH)=18.083 E(NCS )=0.000 E(NOE )=90.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.259 E(kin)=57.112 temperature=3.328 | | Etotal =106.960 grad(E)=0.248 E(BOND)=65.406 E(ANGL)=42.732 | | E(DIHE)=9.551 E(IMPR)=4.818 E(VDW )=31.299 E(ELEC)=54.503 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=4.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3558.568 E(kin)=8571.929 temperature=499.432 | | Etotal =-12130.497 grad(E)=35.971 E(BOND)=3217.395 E(ANGL)=2578.860 | | E(DIHE)=1845.728 E(IMPR)=182.031 E(VDW )=619.007 E(ELEC)=-20685.866 | | E(HARM)=0.000 E(CDIH)=18.352 E(NCS )=0.000 E(NOE )=93.997 | | 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 1800 steps ----------------------- | E(kin)+E(total)=451.266 E(kin)=71.444 temperature=4.163 | | Etotal =425.855 grad(E)=0.468 E(BOND)=86.693 E(ANGL)=78.140 | | E(DIHE)=21.462 E(IMPR)=11.287 E(VDW )=230.796 E(ELEC)=598.299 | | E(HARM)=0.000 E(CDIH)=5.150 E(NCS )=0.000 E(NOE )=9.223 | | 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 726670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3274.902 E(kin)=8627.355 temperature=502.661 | | Etotal =-11902.257 grad(E)=35.440 E(BOND)=3085.772 E(ANGL)=2492.895 | | E(DIHE)=1827.737 E(IMPR)=184.605 E(VDW )=378.457 E(ELEC)=-19986.143 | | E(HARM)=0.000 E(CDIH)=24.164 E(NCS )=0.000 E(NOE )=90.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3324.991 E(kin)=8564.387 temperature=498.992 | | Etotal =-11889.378 grad(E)=35.786 E(BOND)=3146.421 E(ANGL)=2512.420 | | E(DIHE)=1834.414 E(IMPR)=176.278 E(VDW )=493.382 E(ELEC)=-20164.849 | | E(HARM)=0.000 E(CDIH)=18.378 E(NCS )=0.000 E(NOE )=94.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.590 E(kin)=52.839 temperature=3.079 | | Etotal =67.396 grad(E)=0.335 E(BOND)=66.395 E(ANGL)=53.777 | | E(DIHE)=10.175 E(IMPR)=4.857 E(VDW )=58.300 E(ELEC)=74.733 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=6.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3552.255 E(kin)=8571.725 temperature=499.420 | | Etotal =-12123.980 grad(E)=35.966 E(BOND)=3215.476 E(ANGL)=2577.065 | | E(DIHE)=1845.422 E(IMPR)=181.875 E(VDW )=615.611 E(ELEC)=-20671.785 | | E(HARM)=0.000 E(CDIH)=18.353 E(NCS )=0.000 E(NOE )=94.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=446.809 E(kin)=71.016 temperature=4.138 | | Etotal =422.022 grad(E)=0.466 E(BOND)=86.972 E(ANGL)=78.327 | | E(DIHE)=21.315 E(IMPR)=11.201 E(VDW )=228.766 E(ELEC)=596.303 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=9.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3244.857 E(kin)=8616.786 temperature=502.045 | | Etotal =-11861.642 grad(E)=35.728 E(BOND)=3091.206 E(ANGL)=2487.546 | | E(DIHE)=1841.819 E(IMPR)=178.499 E(VDW )=499.309 E(ELEC)=-20062.627 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=95.209 | | 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)=-3254.285 E(kin)=8579.417 temperature=499.868 | | Etotal =-11833.702 grad(E)=35.828 E(BOND)=3147.345 E(ANGL)=2535.816 | | E(DIHE)=1821.811 E(IMPR)=176.996 E(VDW )=460.561 E(ELEC)=-20083.447 | | E(HARM)=0.000 E(CDIH)=17.683 E(NCS )=0.000 E(NOE )=89.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.034 E(kin)=44.864 temperature=2.614 | | Etotal =47.185 grad(E)=0.318 E(BOND)=64.872 E(ANGL)=35.788 | | E(DIHE)=7.825 E(IMPR)=6.582 E(VDW )=64.206 E(ELEC)=75.326 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=8.240 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3544.414 E(kin)=8571.928 temperature=499.432 | | Etotal =-12116.341 grad(E)=35.962 E(BOND)=3213.683 E(ANGL)=2575.979 | | E(DIHE)=1844.801 E(IMPR)=181.747 E(VDW )=611.531 E(ELEC)=-20656.302 | | E(HARM)=0.000 E(CDIH)=18.335 E(NCS )=0.000 E(NOE )=93.884 | | 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 1900 steps ----------------------- | E(kin)+E(total)=443.469 E(kin)=70.463 temperature=4.105 | | Etotal =419.086 grad(E)=0.463 E(BOND)=87.148 E(ANGL)=77.788 | | E(DIHE)=21.407 E(IMPR)=11.131 E(VDW )=227.335 E(ELEC)=596.018 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=9.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3154.004 E(kin)=8546.259 temperature=497.936 | | Etotal =-11700.263 grad(E)=36.067 E(BOND)=3022.258 E(ANGL)=2617.173 | | E(DIHE)=1845.224 E(IMPR)=170.716 E(VDW )=356.303 E(ELEC)=-19830.219 | | E(HARM)=0.000 E(CDIH)=13.522 E(NCS )=0.000 E(NOE )=104.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3189.490 E(kin)=8569.125 temperature=499.268 | | Etotal =-11758.615 grad(E)=35.887 E(BOND)=3150.481 E(ANGL)=2532.186 | | E(DIHE)=1840.749 E(IMPR)=181.076 E(VDW )=420.803 E(ELEC)=-19993.302 | | E(HARM)=0.000 E(CDIH)=18.511 E(NCS )=0.000 E(NOE )=90.882 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.656 E(kin)=51.048 temperature=2.974 | | Etotal =55.804 grad(E)=0.295 E(BOND)=58.023 E(ANGL)=43.397 | | E(DIHE)=4.796 E(IMPR)=8.516 E(VDW )=50.305 E(ELEC)=83.819 | | E(HARM)=0.000 E(CDIH)=4.501 E(NCS )=0.000 E(NOE )=10.094 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3535.313 E(kin)=8571.856 temperature=499.427 | | Etotal =-12107.169 grad(E)=35.960 E(BOND)=3212.063 E(ANGL)=2574.856 | | E(DIHE)=1844.697 E(IMPR)=181.729 E(VDW )=606.641 E(ELEC)=-20639.302 | | E(HARM)=0.000 E(CDIH)=18.340 E(NCS )=0.000 E(NOE )=93.807 | | 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 1950 steps ----------------------- | E(kin)+E(total)=441.354 E(kin)=70.034 temperature=4.080 | | Etotal =417.621 grad(E)=0.460 E(BOND)=87.098 E(ANGL)=77.408 | | E(DIHE)=21.154 E(IMPR)=11.072 E(VDW )=226.561 E(ELEC)=597.739 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=9.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3294.594 E(kin)=8547.976 temperature=498.036 | | Etotal =-11842.570 grad(E)=36.050 E(BOND)=3075.613 E(ANGL)=2560.199 | | E(DIHE)=1807.502 E(IMPR)=162.278 E(VDW )=485.908 E(ELEC)=-20039.549 | | E(HARM)=0.000 E(CDIH)=18.691 E(NCS )=0.000 E(NOE )=86.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3200.439 E(kin)=8600.619 temperature=501.103 | | Etotal =-11801.058 grad(E)=35.865 E(BOND)=3155.981 E(ANGL)=2529.152 | | E(DIHE)=1834.928 E(IMPR)=173.713 E(VDW )=444.248 E(ELEC)=-20048.619 | | E(HARM)=0.000 E(CDIH)=16.897 E(NCS )=0.000 E(NOE )=92.642 | | 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)=46.553 E(kin)=54.186 temperature=3.157 | | Etotal =74.903 grad(E)=0.330 E(BOND)=66.104 E(ANGL)=45.414 | | E(DIHE)=12.728 E(IMPR)=7.528 E(VDW )=74.172 E(ELEC)=92.925 | | E(HARM)=0.000 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=11.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3526.941 E(kin)=8572.575 temperature=499.469 | | Etotal =-12099.516 grad(E)=35.958 E(BOND)=3210.661 E(ANGL)=2573.714 | | E(DIHE)=1844.453 E(IMPR)=181.529 E(VDW )=602.581 E(ELEC)=-20624.535 | | E(HARM)=0.000 E(CDIH)=18.304 E(NCS )=0.000 E(NOE )=93.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=438.989 E(kin)=69.826 temperature=4.068 | | Etotal =415.296 grad(E)=0.457 E(BOND)=87.077 E(ANGL)=77.101 | | E(DIHE)=21.040 E(IMPR)=11.069 E(VDW )=225.448 E(ELEC)=597.561 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=9.279 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.06192 -0.01103 -0.00871 ang. mom. [amu A/ps] : 30161.22380 145605.71088 -22120.52240 kin. ener. [Kcal/mol] : 1.38727 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/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 14836 exclusions, 5043 interactions(1-4) and 9793 GB exclusions NBONDS: found 724573 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)=-409.523 E(kin)=8682.002 temperature=505.845 | | Etotal =-9091.526 grad(E)=45.641 E(BOND)=4496.497 E(ANGL)=2620.447 | | E(DIHE)=3012.504 E(IMPR)=227.189 E(VDW )=485.908 E(ELEC)=-20039.549 | | E(HARM)=0.000 E(CDIH)=18.691 E(NCS )=0.000 E(NOE )=86.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1899.196 E(kin)=8529.430 temperature=496.955 | | Etotal =-10428.626 grad(E)=40.196 E(BOND)=3259.415 E(ANGL)=2506.751 | | E(DIHE)=2909.283 E(IMPR)=218.794 E(VDW )=473.863 E(ELEC)=-19936.671 | | E(HARM)=0.000 E(CDIH)=28.932 E(NCS )=0.000 E(NOE )=111.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1608.622 E(kin)=8751.476 temperature=509.893 | | Etotal =-10360.098 grad(E)=40.142 E(BOND)=3373.147 E(ANGL)=2524.288 | | E(DIHE)=2940.550 E(IMPR)=231.042 E(VDW )=510.120 E(ELEC)=-20062.312 | | E(HARM)=0.000 E(CDIH)=23.978 E(NCS )=0.000 E(NOE )=99.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=344.451 E(kin)=277.188 temperature=16.150 | | Etotal =203.236 grad(E)=1.171 E(BOND)=162.716 E(ANGL)=67.903 | | E(DIHE)=25.797 E(IMPR)=9.037 E(VDW )=54.923 E(ELEC)=58.163 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=9.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2003.780 E(kin)=8646.009 temperature=503.748 | | Etotal =-10649.789 grad(E)=39.656 E(BOND)=3234.788 E(ANGL)=2453.511 | | E(DIHE)=2881.895 E(IMPR)=223.328 E(VDW )=463.988 E(ELEC)=-20013.972 | | E(HARM)=0.000 E(CDIH)=14.473 E(NCS )=0.000 E(NOE )=92.199 | | 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)=-2007.060 E(kin)=8597.265 temperature=500.908 | | Etotal =-10604.326 grad(E)=39.524 E(BOND)=3280.342 E(ANGL)=2486.472 | | E(DIHE)=2891.936 E(IMPR)=225.308 E(VDW )=515.691 E(ELEC)=-20117.630 | | E(HARM)=0.000 E(CDIH)=19.597 E(NCS )=0.000 E(NOE )=93.958 | | 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)=48.157 E(kin)=82.120 temperature=4.785 | | Etotal =83.374 grad(E)=0.390 E(BOND)=65.207 E(ANGL)=51.433 | | E(DIHE)=7.186 E(IMPR)=10.863 E(VDW )=31.997 E(ELEC)=79.962 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=5.692 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1807.841 E(kin)=8674.370 temperature=505.400 | | Etotal =-10482.212 grad(E)=39.833 E(BOND)=3326.744 E(ANGL)=2505.380 | | E(DIHE)=2916.243 E(IMPR)=228.175 E(VDW )=512.905 E(ELEC)=-20089.971 | | E(HARM)=0.000 E(CDIH)=21.788 E(NCS )=0.000 E(NOE )=96.523 | | 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 100 steps ----------------------- | E(kin)+E(total)=316.498 E(kin)=218.480 temperature=12.729 | | Etotal =197.585 grad(E)=0.925 E(BOND)=132.353 E(ANGL)=63.132 | | E(DIHE)=30.812 E(IMPR)=10.395 E(VDW )=45.033 E(ELEC)=75.189 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=8.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 723668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1907.419 E(kin)=8694.728 temperature=506.586 | | Etotal =-10602.147 grad(E)=38.902 E(BOND)=3109.585 E(ANGL)=2483.316 | | E(DIHE)=2904.725 E(IMPR)=215.090 E(VDW )=424.164 E(ELEC)=-19868.537 | | E(HARM)=0.000 E(CDIH)=16.521 E(NCS )=0.000 E(NOE )=112.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.774 E(kin)=8568.851 temperature=499.252 | | Etotal =-10557.626 grad(E)=39.513 E(BOND)=3254.546 E(ANGL)=2518.094 | | E(DIHE)=2886.116 E(IMPR)=227.199 E(VDW )=428.131 E(ELEC)=-19989.898 | | E(HARM)=0.000 E(CDIH)=20.595 E(NCS )=0.000 E(NOE )=97.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.887 E(kin)=81.814 temperature=4.767 | | Etotal =96.628 grad(E)=0.429 E(BOND)=66.196 E(ANGL)=56.922 | | E(DIHE)=8.955 E(IMPR)=4.582 E(VDW )=28.044 E(ELEC)=58.357 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=9.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1868.152 E(kin)=8639.197 temperature=503.351 | | Etotal =-10507.350 grad(E)=39.726 E(BOND)=3302.678 E(ANGL)=2509.618 | | E(DIHE)=2906.201 E(IMPR)=227.850 E(VDW )=484.647 E(ELEC)=-20056.613 | | E(HARM)=0.000 E(CDIH)=21.390 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 150 steps ----------------------- | E(kin)+E(total)=273.713 E(kin)=191.123 temperature=11.135 | | Etotal =174.364 grad(E)=0.810 E(BOND)=119.571 E(ANGL)=61.425 | | E(DIHE)=29.349 E(IMPR)=8.902 E(VDW )=56.667 E(ELEC)=84.437 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=8.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1996.622 E(kin)=8653.962 temperature=504.211 | | Etotal =-10650.585 grad(E)=38.989 E(BOND)=3203.008 E(ANGL)=2389.875 | | E(DIHE)=2883.808 E(IMPR)=216.412 E(VDW )=447.325 E(ELEC)=-19938.422 | | E(HARM)=0.000 E(CDIH)=26.281 E(NCS )=0.000 E(NOE )=121.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1927.734 E(kin)=8593.799 temperature=500.706 | | Etotal =-10521.532 grad(E)=39.421 E(BOND)=3254.967 E(ANGL)=2499.490 | | E(DIHE)=2902.107 E(IMPR)=222.062 E(VDW )=461.695 E(ELEC)=-19993.318 | | E(HARM)=0.000 E(CDIH)=22.098 E(NCS )=0.000 E(NOE )=109.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.953 E(kin)=78.259 temperature=4.560 | | Etotal =87.232 grad(E)=0.445 E(BOND)=80.031 E(ANGL)=49.392 | | E(DIHE)=15.677 E(IMPR)=7.675 E(VDW )=37.894 E(ELEC)=62.343 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=9.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1883.048 E(kin)=8627.848 temperature=502.690 | | Etotal =-10510.895 grad(E)=39.650 E(BOND)=3290.751 E(ANGL)=2507.086 | | E(DIHE)=2905.177 E(IMPR)=226.403 E(VDW )=478.909 E(ELEC)=-20040.789 | | E(HARM)=0.000 E(CDIH)=21.567 E(NCS )=0.000 E(NOE )=100.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=239.011 E(kin)=171.212 temperature=9.975 | | Etotal =157.296 grad(E)=0.747 E(BOND)=112.920 E(ANGL)=58.812 | | E(DIHE)=26.657 E(IMPR)=8.969 E(VDW )=53.536 E(ELEC)=84.084 | | E(HARM)=0.000 E(CDIH)=4.797 E(NCS )=0.000 E(NOE )=10.531 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00307 0.01301 0.05227 ang. mom. [amu A/ps] :-225079.43985-111093.65378 55529.88248 kin. ener. [Kcal/mol] : 1.00153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2513.433 E(kin)=8060.774 temperature=469.650 | | Etotal =-10574.207 grad(E)=38.315 E(BOND)=3132.608 E(ANGL)=2450.088 | | E(DIHE)=2883.808 E(IMPR)=302.977 E(VDW )=447.325 E(ELEC)=-19938.422 | | E(HARM)=0.000 E(CDIH)=26.281 E(NCS )=0.000 E(NOE )=121.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2672.775 E(kin)=8183.915 temperature=476.824 | | Etotal =-10856.690 grad(E)=36.797 E(BOND)=2927.497 E(ANGL)=2303.921 | | E(DIHE)=2874.714 E(IMPR)=269.087 E(VDW )=398.397 E(ELEC)=-19763.052 | | E(HARM)=0.000 E(CDIH)=21.304 E(NCS )=0.000 E(NOE )=111.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2713.663 E(kin)=8171.346 temperature=476.092 | | Etotal =-10885.009 grad(E)=36.778 E(BOND)=2936.360 E(ANGL)=2329.498 | | E(DIHE)=2888.571 E(IMPR)=267.554 E(VDW )=449.366 E(ELEC)=-19883.369 | | E(HARM)=0.000 E(CDIH)=21.717 E(NCS )=0.000 E(NOE )=105.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.925 E(kin)=86.008 temperature=5.011 | | Etotal =73.649 grad(E)=0.404 E(BOND)=51.250 E(ANGL)=43.126 | | E(DIHE)=12.161 E(IMPR)=15.913 E(VDW )=34.871 E(ELEC)=96.978 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=8.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2746.966 E(kin)=8231.301 temperature=479.585 | | Etotal =-10978.267 grad(E)=36.480 E(BOND)=2888.775 E(ANGL)=2299.238 | | E(DIHE)=2888.796 E(IMPR)=249.004 E(VDW )=553.297 E(ELEC)=-19961.740 | | E(HARM)=0.000 E(CDIH)=17.663 E(NCS )=0.000 E(NOE )=86.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2741.329 E(kin)=8163.244 temperature=475.620 | | Etotal =-10904.574 grad(E)=36.698 E(BOND)=2926.845 E(ANGL)=2339.181 | | E(DIHE)=2890.140 E(IMPR)=261.860 E(VDW )=465.768 E(ELEC)=-19901.203 | | E(HARM)=0.000 E(CDIH)=19.026 E(NCS )=0.000 E(NOE )=93.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.207 E(kin)=44.224 temperature=2.577 | | Etotal =44.283 grad(E)=0.165 E(BOND)=44.840 E(ANGL)=37.884 | | E(DIHE)=8.486 E(IMPR)=8.553 E(VDW )=54.947 E(ELEC)=71.345 | | E(HARM)=0.000 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=6.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2727.496 E(kin)=8167.295 temperature=475.856 | | Etotal =-10894.792 grad(E)=36.738 E(BOND)=2931.603 E(ANGL)=2334.340 | | E(DIHE)=2889.356 E(IMPR)=264.707 E(VDW )=457.567 E(ELEC)=-19892.286 | | E(HARM)=0.000 E(CDIH)=20.372 E(NCS )=0.000 E(NOE )=99.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=46.400 E(kin)=68.505 temperature=3.991 | | Etotal =61.549 grad(E)=0.311 E(BOND)=48.386 E(ANGL)=40.878 | | E(DIHE)=10.515 E(IMPR)=13.088 E(VDW )=46.742 E(ELEC)=85.598 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=9.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2902.712 E(kin)=8127.401 temperature=473.532 | | Etotal =-11030.113 grad(E)=36.224 E(BOND)=2874.701 E(ANGL)=2291.323 | | E(DIHE)=2869.661 E(IMPR)=256.558 E(VDW )=567.838 E(ELEC)=-20000.186 | | E(HARM)=0.000 E(CDIH)=18.751 E(NCS )=0.000 E(NOE )=91.242 | | 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)=-2868.048 E(kin)=8168.208 temperature=475.909 | | Etotal =-11036.256 grad(E)=36.517 E(BOND)=2902.115 E(ANGL)=2328.847 | | E(DIHE)=2871.429 E(IMPR)=262.000 E(VDW )=484.808 E(ELEC)=-19999.118 | | E(HARM)=0.000 E(CDIH)=18.572 E(NCS )=0.000 E(NOE )=95.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.440 E(kin)=44.981 temperature=2.621 | | Etotal =61.948 grad(E)=0.213 E(BOND)=35.220 E(ANGL)=39.135 | | E(DIHE)=15.790 E(IMPR)=6.658 E(VDW )=38.734 E(ELEC)=30.683 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=8.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2774.347 E(kin)=8167.599 temperature=475.874 | | Etotal =-10941.946 grad(E)=36.664 E(BOND)=2921.773 E(ANGL)=2332.509 | | E(DIHE)=2883.380 E(IMPR)=263.805 E(VDW )=466.647 E(ELEC)=-19927.896 | | E(HARM)=0.000 E(CDIH)=19.772 E(NCS )=0.000 E(NOE )=98.064 | | 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 150 steps ----------------------- | E(kin)+E(total)=83.684 E(kin)=61.671 temperature=3.593 | | Etotal =90.840 grad(E)=0.300 E(BOND)=46.557 E(ANGL)=40.388 | | E(DIHE)=15.108 E(IMPR)=11.428 E(VDW )=46.060 E(ELEC)=87.947 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=9.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 727365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2874.546 E(kin)=8153.396 temperature=475.046 | | Etotal =-11027.941 grad(E)=36.313 E(BOND)=2848.226 E(ANGL)=2337.168 | | E(DIHE)=2912.395 E(IMPR)=254.579 E(VDW )=458.243 E(ELEC)=-19958.244 | | E(HARM)=0.000 E(CDIH)=20.597 E(NCS )=0.000 E(NOE )=99.095 | | 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)=-2879.682 E(kin)=8150.609 temperature=474.884 | | Etotal =-11030.290 grad(E)=36.391 E(BOND)=2900.798 E(ANGL)=2339.253 | | E(DIHE)=2892.200 E(IMPR)=256.184 E(VDW )=504.441 E(ELEC)=-20043.164 | | E(HARM)=0.000 E(CDIH)=18.090 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.036 E(kin)=44.287 temperature=2.580 | | Etotal =48.012 grad(E)=0.256 E(BOND)=43.388 E(ANGL)=30.897 | | E(DIHE)=13.587 E(IMPR)=8.862 E(VDW )=48.805 E(ELEC)=51.209 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=9.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2800.681 E(kin)=8163.352 temperature=475.626 | | Etotal =-10964.032 grad(E)=36.596 E(BOND)=2916.530 E(ANGL)=2334.195 | | E(DIHE)=2885.585 E(IMPR)=261.900 E(VDW )=476.096 E(ELEC)=-19956.713 | | E(HARM)=0.000 E(CDIH)=19.351 E(NCS )=0.000 E(NOE )=99.025 | | 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 200 steps ----------------------- | E(kin)+E(total)=86.337 E(kin)=58.283 temperature=3.396 | | Etotal =90.711 grad(E)=0.313 E(BOND)=46.677 E(ANGL)=38.348 | | E(DIHE)=15.229 E(IMPR)=11.335 E(VDW )=49.543 E(ELEC)=94.593 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=9.540 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.04954 -0.00624 0.02090 ang. mom. [amu A/ps] : 68978.12507 144441.10257 15302.70440 kin. ener. [Kcal/mol] : 1.00819 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3220.179 E(kin)=7700.844 temperature=448.679 | | Etotal =-10921.023 grad(E)=35.857 E(BOND)=2793.243 E(ANGL)=2397.239 | | E(DIHE)=2912.395 E(IMPR)=356.410 E(VDW )=458.243 E(ELEC)=-19958.244 | | E(HARM)=0.000 E(CDIH)=20.597 E(NCS )=0.000 E(NOE )=99.095 | | 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 728793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3530.134 E(kin)=7740.753 temperature=451.004 | | Etotal =-11270.887 grad(E)=34.711 E(BOND)=2641.605 E(ANGL)=2236.266 | | E(DIHE)=2883.599 E(IMPR)=299.550 E(VDW )=436.784 E(ELEC)=-19887.534 | | E(HARM)=0.000 E(CDIH)=15.142 E(NCS )=0.000 E(NOE )=103.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3528.943 E(kin)=7760.502 temperature=452.155 | | Etotal =-11289.445 grad(E)=34.576 E(BOND)=2687.948 E(ANGL)=2213.711 | | E(DIHE)=2887.351 E(IMPR)=295.278 E(VDW )=485.792 E(ELEC)=-19973.441 | | E(HARM)=0.000 E(CDIH)=18.757 E(NCS )=0.000 E(NOE )=95.160 | | 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)=100.881 E(kin)=90.660 temperature=5.282 | | Etotal =75.559 grad(E)=0.331 E(BOND)=48.023 E(ANGL)=39.781 | | E(DIHE)=7.776 E(IMPR)=17.701 E(VDW )=27.161 E(ELEC)=40.066 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=12.224 | | 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 729473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3668.548 E(kin)=7762.631 temperature=452.279 | | Etotal =-11431.179 grad(E)=34.125 E(BOND)=2634.364 E(ANGL)=2152.355 | | E(DIHE)=2881.593 E(IMPR)=284.835 E(VDW )=391.594 E(ELEC)=-19864.778 | | E(HARM)=0.000 E(CDIH)=13.059 E(NCS )=0.000 E(NOE )=75.798 | | 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)=-3637.342 E(kin)=7740.124 temperature=450.968 | | Etotal =-11377.466 grad(E)=34.388 E(BOND)=2660.041 E(ANGL)=2186.837 | | E(DIHE)=2882.921 E(IMPR)=285.646 E(VDW )=484.997 E(ELEC)=-19985.965 | | E(HARM)=0.000 E(CDIH)=14.788 E(NCS )=0.000 E(NOE )=93.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.135 E(kin)=50.786 temperature=2.959 | | Etotal =48.683 grad(E)=0.239 E(BOND)=46.191 E(ANGL)=25.420 | | E(DIHE)=10.463 E(IMPR)=12.314 E(VDW )=58.482 E(ELEC)=64.768 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=6.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3583.142 E(kin)=7750.313 temperature=451.561 | | Etotal =-11333.455 grad(E)=34.482 E(BOND)=2673.994 E(ANGL)=2200.274 | | E(DIHE)=2885.136 E(IMPR)=290.462 E(VDW )=485.394 E(ELEC)=-19979.703 | | E(HARM)=0.000 E(CDIH)=16.772 E(NCS )=0.000 E(NOE )=94.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.161 E(kin)=74.182 temperature=4.322 | | Etotal =77.308 grad(E)=0.304 E(BOND)=49.138 E(ANGL)=35.985 | | E(DIHE)=9.480 E(IMPR)=15.990 E(VDW )=45.597 E(ELEC)=54.215 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=9.878 | | 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 729831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3703.384 E(kin)=7782.923 temperature=453.461 | | Etotal =-11486.308 grad(E)=34.246 E(BOND)=2634.428 E(ANGL)=2123.998 | | E(DIHE)=2878.486 E(IMPR)=278.389 E(VDW )=414.995 E(ELEC)=-19932.767 | | E(HARM)=0.000 E(CDIH)=15.984 E(NCS )=0.000 E(NOE )=100.179 | | 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)=-3693.977 E(kin)=7729.593 temperature=450.354 | | Etotal =-11423.569 grad(E)=34.266 E(BOND)=2646.335 E(ANGL)=2166.796 | | E(DIHE)=2891.841 E(IMPR)=289.896 E(VDW )=417.386 E(ELEC)=-19950.648 | | E(HARM)=0.000 E(CDIH)=18.659 E(NCS )=0.000 E(NOE )=96.166 | | 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)=23.778 E(kin)=50.455 temperature=2.940 | | Etotal =53.082 grad(E)=0.247 E(BOND)=51.654 E(ANGL)=32.012 | | E(DIHE)=10.202 E(IMPR)=9.888 E(VDW )=37.656 E(ELEC)=62.334 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=10.476 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3620.087 E(kin)=7743.406 temperature=451.159 | | Etotal =-11363.493 grad(E)=34.410 E(BOND)=2664.774 E(ANGL)=2189.115 | | E(DIHE)=2887.371 E(IMPR)=290.274 E(VDW )=462.725 E(ELEC)=-19970.018 | | E(HARM)=0.000 E(CDIH)=17.401 E(NCS )=0.000 E(NOE )=94.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=93.297 E(kin)=67.917 temperature=3.957 | | Etotal =82.026 grad(E)=0.304 E(BOND)=51.663 E(ANGL)=38.131 | | E(DIHE)=10.228 E(IMPR)=14.252 E(VDW )=53.727 E(ELEC)=58.671 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=10.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3853.358 E(kin)=7699.168 temperature=448.581 | | Etotal =-11552.526 grad(E)=34.354 E(BOND)=2669.122 E(ANGL)=2135.976 | | E(DIHE)=2885.029 E(IMPR)=288.270 E(VDW )=508.172 E(ELEC)=-20159.379 | | E(HARM)=0.000 E(CDIH)=23.310 E(NCS )=0.000 E(NOE )=96.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3764.325 E(kin)=7741.380 temperature=451.041 | | Etotal =-11505.705 grad(E)=34.125 E(BOND)=2635.818 E(ANGL)=2148.984 | | E(DIHE)=2880.589 E(IMPR)=290.791 E(VDW )=451.858 E(ELEC)=-20028.774 | | E(HARM)=0.000 E(CDIH)=18.242 E(NCS )=0.000 E(NOE )=96.788 | | 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 50 steps ----------------------- | E(kin)+E(total)=42.395 E(kin)=44.247 temperature=2.578 | | Etotal =67.066 grad(E)=0.288 E(BOND)=38.300 E(ANGL)=38.255 | | E(DIHE)=9.427 E(IMPR)=10.706 E(VDW )=44.741 E(ELEC)=84.980 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=6.391 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3656.147 E(kin)=7742.899 temperature=451.129 | | Etotal =-11399.046 grad(E)=34.339 E(BOND)=2657.535 E(ANGL)=2179.082 | | E(DIHE)=2885.675 E(IMPR)=290.403 E(VDW )=460.008 E(ELEC)=-19984.707 | | E(HARM)=0.000 E(CDIH)=17.611 E(NCS )=0.000 E(NOE )=95.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.299 E(kin)=62.847 temperature=3.662 | | Etotal =99.813 grad(E)=0.324 E(BOND)=50.257 E(ANGL)=41.932 | | E(DIHE)=10.455 E(IMPR)=13.455 E(VDW )=51.841 E(ELEC)=70.954 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=9.368 | | 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] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : -0.03486 -0.04202 -0.06253 ang. mom. [amu A/ps] : 71280.18897 44471.02601-157400.35641 kin. ener. [Kcal/mol] : 2.37095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4089.652 E(kin)=7342.105 temperature=427.778 | | Etotal =-11431.757 grad(E)=33.984 E(BOND)=2619.694 E(ANGL)=2190.865 | | E(DIHE)=2885.029 E(IMPR)=403.578 E(VDW )=508.172 E(ELEC)=-20159.379 | | E(HARM)=0.000 E(CDIH)=23.310 E(NCS )=0.000 E(NOE )=96.973 | | 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 730202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4592.451 E(kin)=7293.979 temperature=424.974 | | Etotal =-11886.431 grad(E)=32.797 E(BOND)=2465.288 E(ANGL)=2045.834 | | E(DIHE)=2882.809 E(IMPR)=304.706 E(VDW )=465.201 E(ELEC)=-20166.388 | | E(HARM)=0.000 E(CDIH)=21.970 E(NCS )=0.000 E(NOE )=94.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4417.271 E(kin)=7353.932 temperature=428.467 | | Etotal =-11771.203 grad(E)=32.897 E(BOND)=2473.333 E(ANGL)=2101.600 | | E(DIHE)=2884.734 E(IMPR)=314.198 E(VDW )=488.042 E(ELEC)=-20146.828 | | E(HARM)=0.000 E(CDIH)=12.722 E(NCS )=0.000 E(NOE )=100.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.851 E(kin)=50.765 temperature=2.958 | | Etotal =106.869 grad(E)=0.218 E(BOND)=42.263 E(ANGL)=42.392 | | E(DIHE)=9.567 E(IMPR)=28.319 E(VDW )=36.561 E(ELEC)=26.175 | | E(HARM)=0.000 E(CDIH)=3.766 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 730964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4519.210 E(kin)=7301.571 temperature=425.416 | | Etotal =-11820.781 grad(E)=32.914 E(BOND)=2533.736 E(ANGL)=2032.514 | | E(DIHE)=2895.209 E(IMPR)=300.150 E(VDW )=503.323 E(ELEC)=-20195.414 | | E(HARM)=0.000 E(CDIH)=10.201 E(NCS )=0.000 E(NOE )=99.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4563.807 E(kin)=7285.709 temperature=424.492 | | Etotal =-11849.515 grad(E)=32.749 E(BOND)=2454.756 E(ANGL)=2043.212 | | E(DIHE)=2895.202 E(IMPR)=299.823 E(VDW )=454.291 E(ELEC)=-20107.209 | | E(HARM)=0.000 E(CDIH)=14.037 E(NCS )=0.000 E(NOE )=96.372 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.385 E(kin)=39.509 temperature=2.302 | | Etotal =49.518 grad(E)=0.189 E(BOND)=45.393 E(ANGL)=27.890 | | E(DIHE)=10.428 E(IMPR)=8.374 E(VDW )=25.905 E(ELEC)=39.542 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=7.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4490.539 E(kin)=7319.821 temperature=426.479 | | Etotal =-11810.359 grad(E)=32.823 E(BOND)=2464.045 E(ANGL)=2072.406 | | E(DIHE)=2889.968 E(IMPR)=307.011 E(VDW )=471.167 E(ELEC)=-20127.018 | | E(HARM)=0.000 E(CDIH)=13.380 E(NCS )=0.000 E(NOE )=98.683 | | 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)=121.863 E(kin)=56.857 temperature=3.313 | | Etotal =92.031 grad(E)=0.217 E(BOND)=44.829 E(ANGL)=46.258 | | E(DIHE)=11.293 E(IMPR)=22.084 E(VDW )=35.898 E(ELEC)=38.946 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=9.277 | | 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 732264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4703.538 E(kin)=7279.269 temperature=424.117 | | Etotal =-11982.807 grad(E)=32.533 E(BOND)=2418.507 E(ANGL)=2058.131 | | E(DIHE)=2886.848 E(IMPR)=278.847 E(VDW )=534.268 E(ELEC)=-20277.205 | | E(HARM)=0.000 E(CDIH)=12.059 E(NCS )=0.000 E(NOE )=105.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4605.162 E(kin)=7316.199 temperature=426.268 | | Etotal =-11921.361 grad(E)=32.679 E(BOND)=2445.244 E(ANGL)=2061.067 | | E(DIHE)=2890.214 E(IMPR)=295.213 E(VDW )=535.825 E(ELEC)=-20263.589 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=101.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.155 E(kin)=28.005 temperature=1.632 | | Etotal =64.521 grad(E)=0.162 E(BOND)=41.013 E(ANGL)=38.764 | | E(DIHE)=17.842 E(IMPR)=10.911 E(VDW )=16.408 E(ELEC)=26.845 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=8.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4528.747 E(kin)=7318.613 temperature=426.409 | | Etotal =-11847.360 grad(E)=32.775 E(BOND)=2457.778 E(ANGL)=2068.627 | | E(DIHE)=2890.050 E(IMPR)=303.078 E(VDW )=492.719 E(ELEC)=-20172.542 | | E(HARM)=0.000 E(CDIH)=13.202 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 150 steps ----------------------- | E(kin)+E(total)=118.099 E(kin)=49.188 temperature=2.866 | | Etotal =98.854 grad(E)=0.212 E(BOND)=44.486 E(ANGL)=44.226 | | E(DIHE)=13.825 E(IMPR)=19.894 E(VDW )=43.335 E(ELEC)=73.459 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=9.067 | | 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 732975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4623.823 E(kin)=7321.449 temperature=426.574 | | Etotal =-11945.272 grad(E)=32.490 E(BOND)=2392.335 E(ANGL)=2073.451 | | E(DIHE)=2891.653 E(IMPR)=287.004 E(VDW )=438.519 E(ELEC)=-20137.304 | | E(HARM)=0.000 E(CDIH)=17.637 E(NCS )=0.000 E(NOE )=91.434 | | 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)=-4654.149 E(kin)=7285.561 temperature=424.483 | | Etotal =-11939.709 grad(E)=32.633 E(BOND)=2439.802 E(ANGL)=2050.146 | | E(DIHE)=2888.238 E(IMPR)=300.663 E(VDW )=497.897 E(ELEC)=-20225.851 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=93.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.476 E(kin)=31.613 temperature=1.842 | | Etotal =35.908 grad(E)=0.169 E(BOND)=36.214 E(ANGL)=29.765 | | E(DIHE)=9.405 E(IMPR)=12.307 E(VDW )=25.100 E(ELEC)=49.506 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=6.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4560.097 E(kin)=7310.350 temperature=425.927 | | Etotal =-11870.447 grad(E)=32.739 E(BOND)=2453.284 E(ANGL)=2064.007 | | E(DIHE)=2889.597 E(IMPR)=302.474 E(VDW )=494.014 E(ELEC)=-20185.869 | | E(HARM)=0.000 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=98.258 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.443 E(kin)=47.637 temperature=2.776 | | Etotal =96.180 grad(E)=0.211 E(BOND)=43.274 E(ANGL)=41.863 | | E(DIHE)=12.887 E(IMPR)=18.324 E(VDW )=39.635 E(ELEC)=72.060 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=8.793 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : -0.02929 -0.00457 -0.01213 ang. mom. [amu A/ps] : 305925.04688-200581.59580 -82944.26040 kin. ener. [Kcal/mol] : 0.35292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4878.567 E(kin)=6938.164 temperature=404.243 | | Etotal =-11816.731 grad(E)=32.266 E(BOND)=2352.130 E(ANGL)=2127.395 | | E(DIHE)=2891.653 E(IMPR)=401.806 E(VDW )=438.519 E(ELEC)=-20137.304 | | E(HARM)=0.000 E(CDIH)=17.637 E(NCS )=0.000 E(NOE )=91.434 | | 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 732991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5351.033 E(kin)=6893.856 temperature=401.661 | | Etotal =-12244.889 grad(E)=31.683 E(BOND)=2312.147 E(ANGL)=1922.012 | | E(DIHE)=2882.817 E(IMPR)=299.976 E(VDW )=454.150 E(ELEC)=-20238.208 | | E(HARM)=0.000 E(CDIH)=12.634 E(NCS )=0.000 E(NOE )=109.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5212.615 E(kin)=6922.338 temperature=403.320 | | Etotal =-12134.953 grad(E)=31.740 E(BOND)=2324.821 E(ANGL)=1987.163 | | E(DIHE)=2894.696 E(IMPR)=318.357 E(VDW )=468.582 E(ELEC)=-20240.337 | | E(HARM)=0.000 E(CDIH)=14.802 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 50 steps ----------------------- | E(kin)+E(total)=152.947 E(kin)=54.776 temperature=3.191 | | Etotal =120.809 grad(E)=0.198 E(BOND)=38.512 E(ANGL)=37.574 | | E(DIHE)=9.028 E(IMPR)=23.830 E(VDW )=38.379 E(ELEC)=67.245 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=8.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5495.741 E(kin)=6900.863 temperature=402.069 | | Etotal =-12396.604 grad(E)=31.701 E(BOND)=2353.545 E(ANGL)=1862.462 | | E(DIHE)=2889.201 E(IMPR)=310.657 E(VDW )=514.561 E(ELEC)=-20431.099 | | E(HARM)=0.000 E(CDIH)=17.235 E(NCS )=0.000 E(NOE )=86.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5432.606 E(kin)=6884.175 temperature=401.097 | | Etotal =-12316.781 grad(E)=31.537 E(BOND)=2303.343 E(ANGL)=1927.327 | | E(DIHE)=2881.106 E(IMPR)=298.413 E(VDW )=535.417 E(ELEC)=-20370.383 | | E(HARM)=0.000 E(CDIH)=14.344 E(NCS )=0.000 E(NOE )=93.654 | | 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)=63.871 E(kin)=45.148 temperature=2.630 | | Etotal =75.824 grad(E)=0.231 E(BOND)=36.528 E(ANGL)=37.081 | | E(DIHE)=8.699 E(IMPR)=8.427 E(VDW )=35.110 E(ELEC)=71.673 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=4.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5322.610 E(kin)=6903.257 temperature=402.209 | | Etotal =-12225.867 grad(E)=31.638 E(BOND)=2314.082 E(ANGL)=1957.245 | | E(DIHE)=2887.901 E(IMPR)=308.385 E(VDW )=502.000 E(ELEC)=-20305.360 | | E(HARM)=0.000 E(CDIH)=14.573 E(NCS )=0.000 E(NOE )=95.308 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.733 E(kin)=53.698 temperature=3.129 | | Etotal =135.784 grad(E)=0.238 E(BOND)=39.040 E(ANGL)=47.838 | | E(DIHE)=11.170 E(IMPR)=20.467 E(VDW )=49.694 E(ELEC)=95.171 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=7.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5495.040 E(kin)=6891.591 temperature=401.529 | | Etotal =-12386.631 grad(E)=31.323 E(BOND)=2308.433 E(ANGL)=1905.167 | | E(DIHE)=2870.048 E(IMPR)=291.274 E(VDW )=479.239 E(ELEC)=-20354.352 | | E(HARM)=0.000 E(CDIH)=12.755 E(NCS )=0.000 E(NOE )=100.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5514.395 E(kin)=6863.752 temperature=399.907 | | Etotal =-12378.148 grad(E)=31.429 E(BOND)=2299.759 E(ANGL)=1887.262 | | E(DIHE)=2886.356 E(IMPR)=300.936 E(VDW )=533.380 E(ELEC)=-20396.677 | | E(HARM)=0.000 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=97.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.749 E(kin)=39.942 temperature=2.327 | | Etotal =45.331 grad(E)=0.243 E(BOND)=31.173 E(ANGL)=22.889 | | E(DIHE)=7.523 E(IMPR)=10.775 E(VDW )=48.942 E(ELEC)=73.113 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=6.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5386.539 E(kin)=6890.089 temperature=401.442 | | Etotal =-12276.627 grad(E)=31.569 E(BOND)=2309.308 E(ANGL)=1933.917 | | E(DIHE)=2887.386 E(IMPR)=305.902 E(VDW )=512.460 E(ELEC)=-20335.799 | | E(HARM)=0.000 E(CDIH)=14.141 E(NCS )=0.000 E(NOE )=96.058 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.953 E(kin)=52.924 temperature=3.084 | | Etotal =134.647 grad(E)=0.259 E(BOND)=37.223 E(ANGL)=52.808 | | E(DIHE)=10.128 E(IMPR)=18.174 E(VDW )=51.610 E(ELEC)=98.352 | | E(HARM)=0.000 E(CDIH)=3.958 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 735200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5603.449 E(kin)=6880.674 temperature=400.893 | | Etotal =-12484.123 grad(E)=31.380 E(BOND)=2357.709 E(ANGL)=1914.908 | | E(DIHE)=2884.230 E(IMPR)=315.350 E(VDW )=487.278 E(ELEC)=-20554.965 | | E(HARM)=0.000 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=95.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5551.645 E(kin)=6878.945 temperature=400.792 | | Etotal =-12430.590 grad(E)=31.411 E(BOND)=2291.778 E(ANGL)=1917.133 | | E(DIHE)=2878.366 E(IMPR)=296.563 E(VDW )=512.274 E(ELEC)=-20445.851 | | E(HARM)=0.000 E(CDIH)=16.121 E(NCS )=0.000 E(NOE )=103.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.077 E(kin)=34.463 temperature=2.008 | | Etotal =41.863 grad(E)=0.188 E(BOND)=32.639 E(ANGL)=35.943 | | E(DIHE)=5.005 E(IMPR)=8.547 E(VDW )=30.559 E(ELEC)=53.072 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=8.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5427.815 E(kin)=6887.303 temperature=401.279 | | Etotal =-12315.118 grad(E)=31.529 E(BOND)=2304.925 E(ANGL)=1929.721 | | E(DIHE)=2885.131 E(IMPR)=303.567 E(VDW )=512.413 E(ELEC)=-20363.312 | | E(HARM)=0.000 E(CDIH)=14.636 E(NCS )=0.000 E(NOE )=97.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.516 E(kin)=49.203 temperature=2.867 | | Etotal =135.942 grad(E)=0.253 E(BOND)=36.920 E(ANGL)=49.672 | | E(DIHE)=9.922 E(IMPR)=16.803 E(VDW )=47.235 E(ELEC)=101.143 | | E(HARM)=0.000 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=8.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.03813 0.06137 -0.02782 ang. mom. [amu A/ps] : 9194.64250 -64895.11097 87887.36998 kin. ener. [Kcal/mol] : 2.06217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5915.306 E(kin)=6428.612 temperature=374.554 | | Etotal =-12343.918 grad(E)=31.257 E(BOND)=2319.913 E(ANGL)=1966.768 | | E(DIHE)=2884.230 E(IMPR)=441.490 E(VDW )=487.278 E(ELEC)=-20554.965 | | E(HARM)=0.000 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=95.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6396.083 E(kin)=6507.733 temperature=379.164 | | Etotal =-12903.817 grad(E)=30.123 E(BOND)=2146.826 E(ANGL)=1725.798 | | E(DIHE)=2866.778 E(IMPR)=310.162 E(VDW )=598.516 E(ELEC)=-20663.110 | | E(HARM)=0.000 E(CDIH)=10.988 E(NCS )=0.000 E(NOE )=100.225 | | 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)=-6241.361 E(kin)=6496.211 temperature=378.493 | | Etotal =-12737.572 grad(E)=30.558 E(BOND)=2209.272 E(ANGL)=1810.987 | | E(DIHE)=2879.835 E(IMPR)=332.977 E(VDW )=533.549 E(ELEC)=-20620.453 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=103.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.454 E(kin)=54.629 temperature=3.183 | | Etotal =122.247 grad(E)=0.308 E(BOND)=38.280 E(ANGL)=57.114 | | E(DIHE)=8.797 E(IMPR)=25.535 E(VDW )=41.497 E(ELEC)=89.541 | | E(HARM)=0.000 E(CDIH)=3.053 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 | ------------------------------------------------------------------------------- NBONDS: found 737348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6485.317 E(kin)=6449.765 temperature=375.787 | | Etotal =-12935.081 grad(E)=29.892 E(BOND)=2166.883 E(ANGL)=1752.776 | | E(DIHE)=2863.469 E(IMPR)=327.763 E(VDW )=590.083 E(ELEC)=-20743.914 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=95.721 | | 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)=-6454.066 E(kin)=6444.916 temperature=375.504 | | Etotal =-12898.982 grad(E)=30.314 E(BOND)=2195.717 E(ANGL)=1762.641 | | E(DIHE)=2868.537 E(IMPR)=311.588 E(VDW )=601.315 E(ELEC)=-20747.164 | | E(HARM)=0.000 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=96.257 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.036 E(kin)=39.271 temperature=2.288 | | Etotal =53.276 grad(E)=0.248 E(BOND)=39.828 E(ANGL)=38.041 | | E(DIHE)=6.671 E(IMPR)=12.591 E(VDW )=18.619 E(ELEC)=43.731 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=8.642 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6347.713 E(kin)=6470.564 temperature=376.998 | | Etotal =-12818.277 grad(E)=30.436 E(BOND)=2202.495 E(ANGL)=1786.814 | | E(DIHE)=2874.186 E(IMPR)=322.283 E(VDW )=567.432 E(ELEC)=-20683.808 | | E(HARM)=0.000 E(CDIH)=12.643 E(NCS )=0.000 E(NOE )=99.678 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.694 E(kin)=54.047 temperature=3.149 | | Etotal =124.115 grad(E)=0.305 E(BOND)=39.645 E(ANGL)=54.211 | | E(DIHE)=9.636 E(IMPR)=22.796 E(VDW )=46.716 E(ELEC)=94.757 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=9.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6463.798 E(kin)=6461.974 temperature=376.498 | | Etotal =-12925.772 grad(E)=30.324 E(BOND)=2197.933 E(ANGL)=1753.838 | | E(DIHE)=2867.360 E(IMPR)=312.108 E(VDW )=577.510 E(ELEC)=-20738.006 | | E(HARM)=0.000 E(CDIH)=12.743 E(NCS )=0.000 E(NOE )=90.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6458.188 E(kin)=6434.576 temperature=374.902 | | Etotal =-12892.764 grad(E)=30.400 E(BOND)=2208.916 E(ANGL)=1785.985 | | E(DIHE)=2866.494 E(IMPR)=304.837 E(VDW )=628.755 E(ELEC)=-20794.940 | | E(HARM)=0.000 E(CDIH)=13.179 E(NCS )=0.000 E(NOE )=94.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.412 E(kin)=40.902 temperature=2.383 | | Etotal =42.659 grad(E)=0.259 E(BOND)=36.238 E(ANGL)=29.632 | | E(DIHE)=12.797 E(IMPR)=13.286 E(VDW )=25.234 E(ELEC)=27.974 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=8.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6384.538 E(kin)=6458.568 temperature=376.300 | | Etotal =-12843.106 grad(E)=30.424 E(BOND)=2204.635 E(ANGL)=1786.538 | | E(DIHE)=2871.622 E(IMPR)=316.467 E(VDW )=587.873 E(ELEC)=-20720.852 | | E(HARM)=0.000 E(CDIH)=12.822 E(NCS )=0.000 E(NOE )=97.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.329 E(kin)=52.847 temperature=3.079 | | Etotal =110.042 grad(E)=0.291 E(BOND)=38.662 E(ANGL)=47.456 | | E(DIHE)=11.386 E(IMPR)=21.747 E(VDW )=50.029 E(ELEC)=94.822 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=9.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6536.495 E(kin)=6454.127 temperature=376.041 | | Etotal =-12990.622 grad(E)=30.239 E(BOND)=2177.634 E(ANGL)=1804.535 | | E(DIHE)=2888.107 E(IMPR)=300.002 E(VDW )=556.493 E(ELEC)=-20826.067 | | E(HARM)=0.000 E(CDIH)=15.068 E(NCS )=0.000 E(NOE )=93.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6516.660 E(kin)=6446.012 temperature=375.568 | | Etotal =-12962.672 grad(E)=30.287 E(BOND)=2199.131 E(ANGL)=1792.570 | | E(DIHE)=2880.426 E(IMPR)=308.260 E(VDW )=548.091 E(ELEC)=-20799.744 | | E(HARM)=0.000 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=96.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.947 E(kin)=26.264 temperature=1.530 | | Etotal =28.641 grad(E)=0.144 E(BOND)=36.469 E(ANGL)=27.939 | | E(DIHE)=14.377 E(IMPR)=9.279 E(VDW )=24.969 E(ELEC)=52.247 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=6.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6417.569 E(kin)=6455.429 temperature=376.117 | | Etotal =-12872.998 grad(E)=30.390 E(BOND)=2203.259 E(ANGL)=1788.046 | | E(DIHE)=2873.823 E(IMPR)=314.416 E(VDW )=577.928 E(ELEC)=-20740.575 | | E(HARM)=0.000 E(CDIH)=12.557 E(NCS )=0.000 E(NOE )=97.549 | | 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 200 steps ----------------------- | E(kin)+E(total)=131.696 E(kin)=47.923 temperature=2.792 | | Etotal =109.396 grad(E)=0.269 E(BOND)=38.200 E(ANGL)=43.486 | | E(DIHE)=12.784 E(IMPR)=19.719 E(VDW )=48.267 E(ELEC)=92.698 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=9.158 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : -0.02298 0.03964 -0.01997 ang. mom. [amu A/ps] : 39183.57597 111608.19779 77402.88992 kin. ener. [Kcal/mol] : 0.85970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6709.286 E(kin)=6145.107 temperature=358.036 | | Etotal =-12854.393 grad(E)=30.184 E(BOND)=2142.781 E(ANGL)=1855.615 | | E(DIHE)=2888.107 E(IMPR)=420.002 E(VDW )=556.493 E(ELEC)=-20826.067 | | E(HARM)=0.000 E(CDIH)=15.068 E(NCS )=0.000 E(NOE )=93.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7281.503 E(kin)=6063.297 temperature=353.270 | | Etotal =-13344.800 grad(E)=29.227 E(BOND)=2142.475 E(ANGL)=1621.660 | | E(DIHE)=2886.425 E(IMPR)=315.963 E(VDW )=604.421 E(ELEC)=-21018.479 | | E(HARM)=0.000 E(CDIH)=14.365 E(NCS )=0.000 E(NOE )=88.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7115.934 E(kin)=6076.336 temperature=354.029 | | Etotal =-13192.270 grad(E)=29.225 E(BOND)=2111.771 E(ANGL)=1682.385 | | E(DIHE)=2880.815 E(IMPR)=332.972 E(VDW )=562.937 E(ELEC)=-20872.843 | | E(HARM)=0.000 E(CDIH)=13.371 E(NCS )=0.000 E(NOE )=96.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.985 E(kin)=72.333 temperature=4.214 | | Etotal =100.991 grad(E)=0.345 E(BOND)=42.355 E(ANGL)=52.361 | | E(DIHE)=9.854 E(IMPR)=21.616 E(VDW )=17.937 E(ELEC)=50.878 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=5.658 | | 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 742487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7424.541 E(kin)=6066.984 temperature=353.484 | | Etotal =-13491.525 grad(E)=28.725 E(BOND)=2104.078 E(ANGL)=1660.462 | | E(DIHE)=2884.690 E(IMPR)=316.194 E(VDW )=609.775 E(ELEC)=-21174.529 | | E(HARM)=0.000 E(CDIH)=15.417 E(NCS )=0.000 E(NOE )=92.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7391.999 E(kin)=6023.408 temperature=350.946 | | Etotal =-13415.407 grad(E)=28.948 E(BOND)=2100.686 E(ANGL)=1651.091 | | E(DIHE)=2877.453 E(IMPR)=304.865 E(VDW )=653.243 E(ELEC)=-21119.763 | | E(HARM)=0.000 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=102.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.014 E(kin)=49.090 temperature=2.860 | | Etotal =57.559 grad(E)=0.382 E(BOND)=41.506 E(ANGL)=38.433 | | E(DIHE)=13.067 E(IMPR)=18.452 E(VDW )=21.388 E(ELEC)=45.086 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=7.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7253.966 E(kin)=6049.872 temperature=352.487 | | Etotal =-13303.839 grad(E)=29.087 E(BOND)=2106.229 E(ANGL)=1666.738 | | E(DIHE)=2879.134 E(IMPR)=318.918 E(VDW )=608.090 E(ELEC)=-20996.303 | | E(HARM)=0.000 E(CDIH)=14.179 E(NCS )=0.000 E(NOE )=99.177 | | 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)=174.195 E(kin)=67.241 temperature=3.918 | | Etotal =138.577 grad(E)=0.390 E(BOND)=42.297 E(ANGL)=48.521 | | E(DIHE)=11.694 E(IMPR)=24.523 E(VDW )=49.279 E(ELEC)=132.488 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7553.657 E(kin)=6046.255 temperature=352.277 | | Etotal =-13599.912 grad(E)=28.341 E(BOND)=2031.718 E(ANGL)=1602.597 | | E(DIHE)=2874.630 E(IMPR)=289.890 E(VDW )=711.202 E(ELEC)=-21213.964 | | E(HARM)=0.000 E(CDIH)=9.919 E(NCS )=0.000 E(NOE )=94.097 | | 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)=-7544.450 E(kin)=6021.594 temperature=350.840 | | Etotal =-13566.044 grad(E)=28.803 E(BOND)=2085.193 E(ANGL)=1597.890 | | E(DIHE)=2879.019 E(IMPR)=299.794 E(VDW )=657.557 E(ELEC)=-21196.981 | | E(HARM)=0.000 E(CDIH)=15.224 E(NCS )=0.000 E(NOE )=96.259 | | 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)=37.141 E(kin)=52.523 temperature=3.060 | | Etotal =47.334 grad(E)=0.357 E(BOND)=30.802 E(ANGL)=32.042 | | E(DIHE)=5.600 E(IMPR)=8.442 E(VDW )=31.802 E(ELEC)=40.858 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=7.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7350.794 E(kin)=6040.446 temperature=351.938 | | Etotal =-13391.240 grad(E)=28.992 E(BOND)=2099.217 E(ANGL)=1643.789 | | E(DIHE)=2879.096 E(IMPR)=312.544 E(VDW )=624.579 E(ELEC)=-21063.196 | | E(HARM)=0.000 E(CDIH)=14.527 E(NCS )=0.000 E(NOE )=98.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.596 E(kin)=64.121 temperature=3.736 | | Etotal =169.786 grad(E)=0.402 E(BOND)=40.091 E(ANGL)=54.452 | | E(DIHE)=10.081 E(IMPR)=22.493 E(VDW )=49.998 E(ELEC)=145.628 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=7.712 | | 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 744643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7656.253 E(kin)=6034.220 temperature=351.575 | | Etotal =-13690.473 grad(E)=28.765 E(BOND)=2067.320 E(ANGL)=1644.241 | | E(DIHE)=2869.150 E(IMPR)=287.693 E(VDW )=712.964 E(ELEC)=-21363.774 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=78.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7599.966 E(kin)=6021.092 temperature=350.811 | | Etotal =-13621.058 grad(E)=28.762 E(BOND)=2091.570 E(ANGL)=1601.000 | | E(DIHE)=2881.991 E(IMPR)=298.069 E(VDW )=694.237 E(ELEC)=-21294.633 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=95.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.917 E(kin)=31.232 temperature=1.820 | | Etotal =52.818 grad(E)=0.231 E(BOND)=30.211 E(ANGL)=24.897 | | E(DIHE)=11.642 E(IMPR)=9.004 E(VDW )=15.898 E(ELEC)=41.634 | | E(HARM)=0.000 E(CDIH)=2.922 E(NCS )=0.000 E(NOE )=6.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7413.087 E(kin)=6035.608 temperature=351.656 | | Etotal =-13448.695 grad(E)=28.935 E(BOND)=2097.305 E(ANGL)=1633.092 | | E(DIHE)=2879.819 E(IMPR)=308.925 E(VDW )=641.994 E(ELEC)=-21121.055 | | E(HARM)=0.000 E(CDIH)=13.796 E(NCS )=0.000 E(NOE )=97.429 | | 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)=204.110 E(kin)=58.290 temperature=3.396 | | Etotal =179.502 grad(E)=0.380 E(BOND)=38.008 E(ANGL)=52.173 | | E(DIHE)=10.568 E(IMPR)=20.953 E(VDW )=53.365 E(ELEC)=162.426 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00713 0.03467 0.02892 ang. mom. [amu A/ps] : 56012.35563 -81120.64175-163095.60840 kin. ener. [Kcal/mol] : 0.71888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7975.880 E(kin)=5587.817 temperature=325.566 | | Etotal =-13563.697 grad(E)=28.788 E(BOND)=2031.527 E(ANGL)=1691.733 | | E(DIHE)=2869.150 E(IMPR)=402.771 E(VDW )=712.964 E(ELEC)=-21363.774 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=78.988 | | 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 747036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8405.882 E(kin)=5627.326 temperature=327.868 | | Etotal =-14033.208 grad(E)=27.741 E(BOND)=1932.631 E(ANGL)=1522.311 | | E(DIHE)=2887.321 E(IMPR)=304.251 E(VDW )=715.048 E(ELEC)=-21512.446 | | E(HARM)=0.000 E(CDIH)=12.083 E(NCS )=0.000 E(NOE )=105.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8262.659 E(kin)=5630.858 temperature=328.074 | | Etotal =-13893.518 grad(E)=28.206 E(BOND)=1993.092 E(ANGL)=1574.603 | | E(DIHE)=2874.959 E(IMPR)=323.690 E(VDW )=733.496 E(ELEC)=-21504.748 | | E(HARM)=0.000 E(CDIH)=14.941 E(NCS )=0.000 E(NOE )=96.449 | | 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)=123.676 E(kin)=48.258 temperature=2.812 | | Etotal =96.370 grad(E)=0.263 E(BOND)=37.108 E(ANGL)=33.300 | | E(DIHE)=12.022 E(IMPR)=18.697 E(VDW )=16.274 E(ELEC)=55.438 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=8.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8485.024 E(kin)=5597.041 temperature=326.104 | | Etotal =-14082.065 grad(E)=27.746 E(BOND)=1937.809 E(ANGL)=1590.210 | | E(DIHE)=2875.591 E(IMPR)=301.490 E(VDW )=794.320 E(ELEC)=-21677.463 | | E(HARM)=0.000 E(CDIH)=8.813 E(NCS )=0.000 E(NOE )=87.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8440.692 E(kin)=5587.082 temperature=325.524 | | Etotal =-14027.774 grad(E)=27.957 E(BOND)=1970.318 E(ANGL)=1540.665 | | E(DIHE)=2881.007 E(IMPR)=299.565 E(VDW )=734.504 E(ELEC)=-21557.660 | | E(HARM)=0.000 E(CDIH)=11.860 E(NCS )=0.000 E(NOE )=91.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.644 E(kin)=33.213 temperature=1.935 | | Etotal =38.691 grad(E)=0.187 E(BOND)=28.782 E(ANGL)=26.611 | | E(DIHE)=7.274 E(IMPR)=6.984 E(VDW )=49.623 E(ELEC)=71.300 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8351.676 E(kin)=5608.970 temperature=326.799 | | Etotal =-13960.646 grad(E)=28.081 E(BOND)=1981.705 E(ANGL)=1557.634 | | E(DIHE)=2877.983 E(IMPR)=311.627 E(VDW )=734.000 E(ELEC)=-21531.204 | | E(HARM)=0.000 E(CDIH)=13.401 E(NCS )=0.000 E(NOE )=94.208 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.722 E(kin)=46.851 temperature=2.730 | | Etotal =99.490 grad(E)=0.260 E(BOND)=35.105 E(ANGL)=34.590 | | E(DIHE)=10.386 E(IMPR)=18.566 E(VDW )=36.931 E(ELEC)=69.126 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=8.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8602.016 E(kin)=5550.941 temperature=323.418 | | Etotal =-14152.957 grad(E)=27.862 E(BOND)=1932.084 E(ANGL)=1541.642 | | E(DIHE)=2857.606 E(IMPR)=311.376 E(VDW )=837.796 E(ELEC)=-21735.015 | | E(HARM)=0.000 E(CDIH)=16.155 E(NCS )=0.000 E(NOE )=85.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8567.802 E(kin)=5592.011 temperature=325.811 | | Etotal =-14159.813 grad(E)=27.815 E(BOND)=1959.362 E(ANGL)=1534.883 | | E(DIHE)=2855.678 E(IMPR)=299.222 E(VDW )=811.783 E(ELEC)=-21729.334 | | E(HARM)=0.000 E(CDIH)=11.712 E(NCS )=0.000 E(NOE )=96.881 | | 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)=37.671 E(kin)=34.882 temperature=2.032 | | Etotal =41.078 grad(E)=0.228 E(BOND)=28.580 E(ANGL)=20.603 | | E(DIHE)=12.295 E(IMPR)=13.345 E(VDW )=45.182 E(ELEC)=34.400 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=6.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8423.718 E(kin)=5603.317 temperature=326.470 | | Etotal =-14027.035 grad(E)=27.993 E(BOND)=1974.257 E(ANGL)=1550.050 | | E(DIHE)=2870.548 E(IMPR)=307.492 E(VDW )=759.928 E(ELEC)=-21597.247 | | E(HARM)=0.000 E(CDIH)=12.838 E(NCS )=0.000 E(NOE )=95.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.255 E(kin)=43.964 temperature=2.562 | | Etotal =126.398 grad(E)=0.279 E(BOND)=34.710 E(ANGL)=32.468 | | E(DIHE)=15.260 E(IMPR)=17.982 E(VDW )=54.168 E(ELEC)=110.921 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=8.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8645.337 E(kin)=5558.218 temperature=323.842 | | Etotal =-14203.555 grad(E)=27.905 E(BOND)=1930.011 E(ANGL)=1600.940 | | E(DIHE)=2864.191 E(IMPR)=303.396 E(VDW )=849.056 E(ELEC)=-21851.083 | | E(HARM)=0.000 E(CDIH)=13.331 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8590.711 E(kin)=5584.275 temperature=325.360 | | Etotal =-14174.986 grad(E)=27.798 E(BOND)=1963.356 E(ANGL)=1543.934 | | E(DIHE)=2866.557 E(IMPR)=296.809 E(VDW )=807.750 E(ELEC)=-21762.759 | | E(HARM)=0.000 E(CDIH)=13.123 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 50 steps ----------------------- | E(kin)+E(total)=23.174 E(kin)=35.218 temperature=2.052 | | Etotal =44.847 grad(E)=0.237 E(BOND)=28.190 E(ANGL)=24.675 | | E(DIHE)=12.631 E(IMPR)=9.584 E(VDW )=26.024 E(ELEC)=53.752 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=8.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8465.466 E(kin)=5598.557 temperature=326.192 | | Etotal =-14064.023 grad(E)=27.944 E(BOND)=1971.532 E(ANGL)=1548.521 | | E(DIHE)=2869.551 E(IMPR)=304.821 E(VDW )=771.883 E(ELEC)=-21638.625 | | E(HARM)=0.000 E(CDIH)=12.909 E(NCS )=0.000 E(NOE )=95.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.307 E(kin)=42.752 temperature=2.491 | | Etotal =128.800 grad(E)=0.282 E(BOND)=33.534 E(ANGL)=30.820 | | E(DIHE)=14.748 E(IMPR)=16.937 E(VDW )=52.903 E(ELEC)=122.827 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=8.315 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : -0.03609 0.03033 -0.01810 ang. mom. [amu A/ps] : 53160.07673 -26802.07091 -3239.43940 kin. ener. [Kcal/mol] : 0.87739 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8960.690 E(kin)=5104.681 temperature=297.417 | | Etotal =-14065.371 grad(E)=28.079 E(BOND)=1899.376 E(ANGL)=1651.215 | | E(DIHE)=2864.191 E(IMPR)=421.939 E(VDW )=849.056 E(ELEC)=-21851.083 | | E(HARM)=0.000 E(CDIH)=13.331 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 | ------------------------------------------------------------------------------- NBONDS: found 752385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9399.264 E(kin)=5192.181 temperature=302.515 | | Etotal =-14591.445 grad(E)=27.163 E(BOND)=1853.776 E(ANGL)=1456.842 | | E(DIHE)=2863.153 E(IMPR)=287.938 E(VDW )=767.655 E(ELEC)=-21926.927 | | E(HARM)=0.000 E(CDIH)=12.247 E(NCS )=0.000 E(NOE )=93.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9230.307 E(kin)=5204.274 temperature=303.220 | | Etotal =-14434.581 grad(E)=27.274 E(BOND)=1880.291 E(ANGL)=1495.478 | | E(DIHE)=2871.987 E(IMPR)=304.057 E(VDW )=789.944 E(ELEC)=-21886.441 | | E(HARM)=0.000 E(CDIH)=17.008 E(NCS )=0.000 E(NOE )=93.095 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.135 E(kin)=46.907 temperature=2.733 | | Etotal =115.525 grad(E)=0.249 E(BOND)=31.110 E(ANGL)=42.350 | | E(DIHE)=8.255 E(IMPR)=25.551 E(VDW )=36.209 E(ELEC)=26.325 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=6.978 | | 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 751810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9569.066 E(kin)=5124.443 temperature=298.569 | | Etotal =-14693.509 grad(E)=27.050 E(BOND)=1846.076 E(ANGL)=1437.777 | | E(DIHE)=2879.451 E(IMPR)=270.044 E(VDW )=829.246 E(ELEC)=-22074.047 | | E(HARM)=0.000 E(CDIH)=19.390 E(NCS )=0.000 E(NOE )=98.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9512.289 E(kin)=5168.035 temperature=301.108 | | Etotal =-14680.324 grad(E)=26.977 E(BOND)=1844.521 E(ANGL)=1458.743 | | E(DIHE)=2862.535 E(IMPR)=297.784 E(VDW )=771.328 E(ELEC)=-22023.948 | | E(HARM)=0.000 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=94.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.670 E(kin)=31.592 temperature=1.841 | | Etotal =55.308 grad(E)=0.190 E(BOND)=19.910 E(ANGL)=18.483 | | E(DIHE)=4.679 E(IMPR)=13.125 E(VDW )=16.661 E(ELEC)=43.103 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=4.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9371.298 E(kin)=5186.154 temperature=302.164 | | Etotal =-14557.453 grad(E)=27.125 E(BOND)=1862.406 E(ANGL)=1477.111 | | E(DIHE)=2867.261 E(IMPR)=300.920 E(VDW )=780.636 E(ELEC)=-21955.194 | | E(HARM)=0.000 E(CDIH)=15.437 E(NCS )=0.000 E(NOE )=93.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.822 E(kin)=43.903 temperature=2.558 | | Etotal =152.643 grad(E)=0.266 E(BOND)=31.654 E(ANGL)=37.483 | | E(DIHE)=8.207 E(IMPR)=20.552 E(VDW )=29.681 E(ELEC)=77.476 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9643.812 E(kin)=5142.413 temperature=299.616 | | Etotal =-14786.226 grad(E)=26.766 E(BOND)=1849.206 E(ANGL)=1416.903 | | E(DIHE)=2873.587 E(IMPR)=269.950 E(VDW )=853.821 E(ELEC)=-22164.510 | | E(HARM)=0.000 E(CDIH)=13.844 E(NCS )=0.000 E(NOE )=100.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9612.160 E(kin)=5158.571 temperature=300.557 | | Etotal =-14770.731 grad(E)=26.849 E(BOND)=1827.907 E(ANGL)=1426.556 | | E(DIHE)=2876.557 E(IMPR)=284.038 E(VDW )=821.409 E(ELEC)=-22114.773 | | E(HARM)=0.000 E(CDIH)=9.740 E(NCS )=0.000 E(NOE )=97.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.206 E(kin)=35.940 temperature=2.094 | | Etotal =55.444 grad(E)=0.176 E(BOND)=21.026 E(ANGL)=24.360 | | E(DIHE)=8.087 E(IMPR)=10.220 E(VDW )=23.065 E(ELEC)=37.689 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=6.969 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9451.585 E(kin)=5176.960 temperature=301.628 | | Etotal =-14628.545 grad(E)=27.033 E(BOND)=1850.906 E(ANGL)=1460.259 | | E(DIHE)=2870.360 E(IMPR)=295.293 E(VDW )=794.227 E(ELEC)=-22008.387 | | E(HARM)=0.000 E(CDIH)=13.538 E(NCS )=0.000 E(NOE )=95.259 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.787 E(kin)=43.412 temperature=2.529 | | Etotal =163.298 grad(E)=0.273 E(BOND)=32.861 E(ANGL)=41.260 | | E(DIHE)=9.268 E(IMPR)=19.487 E(VDW )=33.676 E(ELEC)=100.668 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=6.608 | | 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 754437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9692.135 E(kin)=5132.283 temperature=299.025 | | Etotal =-14824.418 grad(E)=26.597 E(BOND)=1832.028 E(ANGL)=1499.974 | | E(DIHE)=2869.924 E(IMPR)=285.007 E(VDW )=905.115 E(ELEC)=-22314.141 | | E(HARM)=0.000 E(CDIH)=7.990 E(NCS )=0.000 E(NOE )=89.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9657.459 E(kin)=5154.189 temperature=300.302 | | Etotal =-14811.648 grad(E)=26.765 E(BOND)=1839.307 E(ANGL)=1436.702 | | E(DIHE)=2868.299 E(IMPR)=284.323 E(VDW )=892.109 E(ELEC)=-22236.000 | | E(HARM)=0.000 E(CDIH)=10.793 E(NCS )=0.000 E(NOE )=92.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.037 E(kin)=24.344 temperature=1.418 | | Etotal =38.205 grad(E)=0.162 E(BOND)=15.920 E(ANGL)=22.822 | | E(DIHE)=5.483 E(IMPR)=8.278 E(VDW )=18.695 E(ELEC)=38.086 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=8.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9503.054 E(kin)=5171.267 temperature=301.297 | | Etotal =-14674.321 grad(E)=26.966 E(BOND)=1848.006 E(ANGL)=1454.370 | | E(DIHE)=2869.845 E(IMPR)=292.550 E(VDW )=818.697 E(ELEC)=-22065.290 | | E(HARM)=0.000 E(CDIH)=12.852 E(NCS )=0.000 E(NOE )=94.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.046 E(kin)=40.729 temperature=2.373 | | Etotal =163.251 grad(E)=0.276 E(BOND)=29.974 E(ANGL)=38.872 | | E(DIHE)=8.529 E(IMPR)=18.014 E(VDW )=52.291 E(ELEC)=132.955 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : -0.03995 0.03536 0.00171 ang. mom. [amu A/ps] :-210067.20123-149587.45161 -88653.55417 kin. ener. [Kcal/mol] : 0.98025 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9950.427 E(kin)=4769.047 temperature=277.862 | | Etotal =-14719.474 grad(E)=26.808 E(BOND)=1801.114 E(ANGL)=1547.014 | | E(DIHE)=2869.924 E(IMPR)=373.826 E(VDW )=905.115 E(ELEC)=-22314.141 | | E(HARM)=0.000 E(CDIH)=7.990 E(NCS )=0.000 E(NOE )=89.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10435.291 E(kin)=4742.002 temperature=276.286 | | Etotal =-15177.293 grad(E)=26.132 E(BOND)=1784.796 E(ANGL)=1353.505 | | E(DIHE)=2888.200 E(IMPR)=273.978 E(VDW )=938.691 E(ELEC)=-22518.118 | | E(HARM)=0.000 E(CDIH)=12.607 E(NCS )=0.000 E(NOE )=89.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10259.477 E(kin)=4779.319 temperature=278.460 | | Etotal =-15038.796 grad(E)=26.215 E(BOND)=1795.870 E(ANGL)=1376.239 | | E(DIHE)=2870.392 E(IMPR)=290.803 E(VDW )=941.977 E(ELEC)=-22420.412 | | E(HARM)=0.000 E(CDIH)=11.334 E(NCS )=0.000 E(NOE )=95.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.935 E(kin)=35.099 temperature=2.045 | | Etotal =119.039 grad(E)=0.252 E(BOND)=30.230 E(ANGL)=41.019 | | E(DIHE)=11.311 E(IMPR)=24.919 E(VDW )=23.120 E(ELEC)=54.622 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=6.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10563.929 E(kin)=4710.200 temperature=274.433 | | Etotal =-15274.129 grad(E)=25.848 E(BOND)=1720.459 E(ANGL)=1380.251 | | E(DIHE)=2878.749 E(IMPR)=269.272 E(VDW )=886.599 E(ELEC)=-22514.749 | | E(HARM)=0.000 E(CDIH)=15.990 E(NCS )=0.000 E(NOE )=89.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10523.224 E(kin)=4733.935 temperature=275.816 | | Etotal =-15257.159 grad(E)=25.807 E(BOND)=1759.728 E(ANGL)=1331.559 | | E(DIHE)=2889.030 E(IMPR)=275.822 E(VDW )=873.040 E(ELEC)=-22492.457 | | E(HARM)=0.000 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=93.328 | | 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)=42.993 E(kin)=23.144 temperature=1.348 | | Etotal =40.939 grad(E)=0.159 E(BOND)=22.890 E(ANGL)=13.862 | | E(DIHE)=7.649 E(IMPR)=10.934 E(VDW )=27.601 E(ELEC)=23.539 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=5.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10391.351 E(kin)=4756.627 temperature=277.138 | | Etotal =-15147.977 grad(E)=26.011 E(BOND)=1777.799 E(ANGL)=1353.899 | | E(DIHE)=2879.711 E(IMPR)=283.312 E(VDW )=907.508 E(ELEC)=-22456.435 | | E(HARM)=0.000 E(CDIH)=12.063 E(NCS )=0.000 E(NOE )=94.166 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.759 E(kin)=37.400 temperature=2.179 | | Etotal =140.868 grad(E)=0.293 E(BOND)=32.333 E(ANGL)=37.900 | | E(DIHE)=13.419 E(IMPR)=20.649 E(VDW )=42.852 E(ELEC)=55.376 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=5.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10634.983 E(kin)=4726.583 temperature=275.388 | | Etotal =-15361.566 grad(E)=25.896 E(BOND)=1733.518 E(ANGL)=1326.611 | | E(DIHE)=2867.390 E(IMPR)=266.029 E(VDW )=964.859 E(ELEC)=-22632.266 | | E(HARM)=0.000 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=97.970 | | 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)=-10594.968 E(kin)=4729.982 temperature=275.586 | | Etotal =-15324.950 grad(E)=25.746 E(BOND)=1762.585 E(ANGL)=1344.360 | | E(DIHE)=2867.189 E(IMPR)=266.338 E(VDW )=920.846 E(ELEC)=-22592.668 | | E(HARM)=0.000 E(CDIH)=12.693 E(NCS )=0.000 E(NOE )=93.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.773 E(kin)=22.304 temperature=1.300 | | Etotal =42.454 grad(E)=0.174 E(BOND)=29.274 E(ANGL)=22.201 | | E(DIHE)=9.258 E(IMPR)=15.235 E(VDW )=35.898 E(ELEC)=54.647 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=5.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10459.223 E(kin)=4747.745 temperature=276.621 | | Etotal =-15206.968 grad(E)=25.923 E(BOND)=1772.728 E(ANGL)=1350.719 | | E(DIHE)=2875.537 E(IMPR)=277.654 E(VDW )=911.954 E(ELEC)=-22501.846 | | E(HARM)=0.000 E(CDIH)=12.273 E(NCS )=0.000 E(NOE )=94.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.858 E(kin)=35.441 temperature=2.065 | | Etotal =144.187 grad(E)=0.288 E(BOND)=32.157 E(ANGL)=33.796 | | E(DIHE)=13.545 E(IMPR)=20.631 E(VDW )=41.149 E(ELEC)=84.641 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=5.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10585.009 E(kin)=4743.045 temperature=276.347 | | Etotal =-15328.053 grad(E)=25.557 E(BOND)=1729.067 E(ANGL)=1345.021 | | E(DIHE)=2883.725 E(IMPR)=278.875 E(VDW )=971.265 E(ELEC)=-22627.183 | | E(HARM)=0.000 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=82.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10611.162 E(kin)=4713.871 temperature=274.647 | | Etotal =-15325.033 grad(E)=25.690 E(BOND)=1756.423 E(ANGL)=1336.862 | | E(DIHE)=2868.166 E(IMPR)=272.491 E(VDW )=960.736 E(ELEC)=-22627.189 | | E(HARM)=0.000 E(CDIH)=13.586 E(NCS )=0.000 E(NOE )=93.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.109 E(kin)=31.018 temperature=1.807 | | Etotal =43.011 grad(E)=0.203 E(BOND)=25.911 E(ANGL)=32.649 | | E(DIHE)=8.484 E(IMPR)=11.022 E(VDW )=10.522 E(ELEC)=28.399 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10497.208 E(kin)=4739.277 temperature=276.127 | | Etotal =-15236.484 grad(E)=25.864 E(BOND)=1768.652 E(ANGL)=1347.255 | | E(DIHE)=2873.694 E(IMPR)=276.363 E(VDW )=924.149 E(ELEC)=-22533.182 | | E(HARM)=0.000 E(CDIH)=12.601 E(NCS )=0.000 E(NOE )=93.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.992 E(kin)=37.386 temperature=2.178 | | Etotal =136.633 grad(E)=0.288 E(BOND)=31.516 E(ANGL)=34.046 | | E(DIHE)=12.875 E(IMPR)=18.831 E(VDW )=41.759 E(ELEC)=92.307 | | E(HARM)=0.000 E(CDIH)=2.976 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : -0.02030 0.00753 0.02639 ang. mom. [amu A/ps] :-407302.07083-173532.08586 3563.07680 kin. ener. [Kcal/mol] : 0.40097 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11039.819 E(kin)=4184.309 temperature=243.793 | | Etotal =-15224.128 grad(E)=25.939 E(BOND)=1700.881 E(ANGL)=1385.810 | | E(DIHE)=2883.725 E(IMPR)=370.196 E(VDW )=971.265 E(ELEC)=-22627.183 | | E(HARM)=0.000 E(CDIH)=9.034 E(NCS )=0.000 E(NOE )=82.142 | | 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 760141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11473.243 E(kin)=4319.789 temperature=251.687 | | Etotal =-15793.032 grad(E)=24.829 E(BOND)=1632.074 E(ANGL)=1189.270 | | E(DIHE)=2864.358 E(IMPR)=291.459 E(VDW )=888.110 E(ELEC)=-22763.467 | | E(HARM)=0.000 E(CDIH)=14.573 E(NCS )=0.000 E(NOE )=90.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11294.981 E(kin)=4345.993 temperature=253.213 | | Etotal =-15640.973 grad(E)=25.091 E(BOND)=1679.541 E(ANGL)=1251.117 | | E(DIHE)=2871.823 E(IMPR)=270.166 E(VDW )=891.719 E(ELEC)=-22716.969 | | E(HARM)=0.000 E(CDIH)=12.193 E(NCS )=0.000 E(NOE )=99.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.193 E(kin)=41.969 temperature=2.445 | | Etotal =126.829 grad(E)=0.236 E(BOND)=32.890 E(ANGL)=44.866 | | E(DIHE)=7.066 E(IMPR)=18.312 E(VDW )=26.822 E(ELEC)=50.394 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=8.196 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 759803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11538.702 E(kin)=4332.956 temperature=252.454 | | Etotal =-15871.658 grad(E)=24.580 E(BOND)=1654.074 E(ANGL)=1173.687 | | E(DIHE)=2868.040 E(IMPR)=269.193 E(VDW )=960.431 E(ELEC)=-22910.959 | | E(HARM)=0.000 E(CDIH)=17.913 E(NCS )=0.000 E(NOE )=95.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11522.249 E(kin)=4298.880 temperature=250.468 | | Etotal =-15821.128 grad(E)=24.772 E(BOND)=1662.013 E(ANGL)=1217.857 | | E(DIHE)=2862.223 E(IMPR)=255.946 E(VDW )=940.881 E(ELEC)=-22866.053 | | E(HARM)=0.000 E(CDIH)=14.394 E(NCS )=0.000 E(NOE )=91.611 | | 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)=12.626 E(kin)=20.257 temperature=1.180 | | Etotal =17.865 grad(E)=0.112 E(BOND)=18.161 E(ANGL)=20.369 | | E(DIHE)=6.693 E(IMPR)=9.315 E(VDW )=19.572 E(ELEC)=33.135 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=3.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11408.615 E(kin)=4322.436 temperature=251.841 | | Etotal =-15731.051 grad(E)=24.932 E(BOND)=1670.777 E(ANGL)=1234.487 | | E(DIHE)=2867.023 E(IMPR)=263.056 E(VDW )=916.300 E(ELEC)=-22791.511 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=95.523 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.993 E(kin)=40.507 temperature=2.360 | | Etotal =127.736 grad(E)=0.244 E(BOND)=27.975 E(ANGL)=38.607 | | E(DIHE)=8.391 E(IMPR)=16.174 E(VDW )=33.992 E(ELEC)=85.879 | | E(HARM)=0.000 E(CDIH)=3.465 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 | ------------------------------------------------------------------------------- NBONDS: found 760634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11661.764 E(kin)=4327.507 temperature=252.136 | | Etotal =-15989.271 grad(E)=24.193 E(BOND)=1654.156 E(ANGL)=1170.854 | | E(DIHE)=2874.016 E(IMPR)=236.386 E(VDW )=1096.782 E(ELEC)=-23126.594 | | E(HARM)=0.000 E(CDIH)=9.424 E(NCS )=0.000 E(NOE )=95.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11600.166 E(kin)=4305.207 temperature=250.837 | | Etotal =-15905.374 grad(E)=24.673 E(BOND)=1662.393 E(ANGL)=1204.091 | | E(DIHE)=2878.126 E(IMPR)=252.600 E(VDW )=1040.483 E(ELEC)=-23047.215 | | E(HARM)=0.000 E(CDIH)=12.198 E(NCS )=0.000 E(NOE )=91.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.035 E(kin)=24.361 temperature=1.419 | | Etotal =44.524 grad(E)=0.174 E(BOND)=24.840 E(ANGL)=25.330 | | E(DIHE)=7.690 E(IMPR)=12.764 E(VDW )=30.208 E(ELEC)=43.420 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=3.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11472.465 E(kin)=4316.693 temperature=251.506 | | Etotal =-15789.158 grad(E)=24.845 E(BOND)=1667.983 E(ANGL)=1224.355 | | E(DIHE)=2870.724 E(IMPR)=259.571 E(VDW )=957.694 E(ELEC)=-22876.746 | | E(HARM)=0.000 E(CDIH)=12.928 E(NCS )=0.000 E(NOE )=94.333 | | 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 150 steps ----------------------- | E(kin)+E(total)=155.040 E(kin)=36.846 temperature=2.147 | | Etotal =135.246 grad(E)=0.254 E(BOND)=27.259 E(ANGL)=37.588 | | E(DIHE)=9.698 E(IMPR)=15.906 E(VDW )=67.093 E(ELEC)=141.687 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=6.486 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11681.808 E(kin)=4290.646 temperature=249.989 | | Etotal =-15972.455 grad(E)=24.607 E(BOND)=1680.552 E(ANGL)=1196.776 | | E(DIHE)=2874.695 E(IMPR)=258.737 E(VDW )=1026.272 E(ELEC)=-23103.198 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=84.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11651.477 E(kin)=4293.711 temperature=250.167 | | Etotal =-15945.188 grad(E)=24.609 E(BOND)=1659.283 E(ANGL)=1187.553 | | E(DIHE)=2863.101 E(IMPR)=253.676 E(VDW )=1095.450 E(ELEC)=-23104.868 | | E(HARM)=0.000 E(CDIH)=9.857 E(NCS )=0.000 E(NOE )=90.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.724 E(kin)=25.709 temperature=1.498 | | Etotal =29.627 grad(E)=0.137 E(BOND)=25.224 E(ANGL)=20.798 | | E(DIHE)=8.134 E(IMPR)=11.571 E(VDW )=22.906 E(ELEC)=18.631 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=7.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11517.218 E(kin)=4310.948 temperature=251.171 | | Etotal =-15828.166 grad(E)=24.786 E(BOND)=1665.808 E(ANGL)=1215.154 | | E(DIHE)=2868.818 E(IMPR)=258.097 E(VDW )=992.133 E(ELEC)=-22933.776 | | E(HARM)=0.000 E(CDIH)=12.160 E(NCS )=0.000 E(NOE )=93.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.212 E(kin)=35.812 temperature=2.087 | | Etotal =136.025 grad(E)=0.252 E(BOND)=27.028 E(ANGL)=37.706 | | E(DIHE)=9.898 E(IMPR)=15.157 E(VDW )=84.056 E(ELEC)=157.799 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=7.022 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.02836 0.01208 -0.02577 ang. mom. [amu A/ps] : 89053.64985 -6459.94331 629.67055 kin. ener. [Kcal/mol] : 0.55535 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12011.352 E(kin)=3867.931 temperature=225.360 | | Etotal =-15879.282 grad(E)=25.120 E(BOND)=1655.004 E(ANGL)=1234.066 | | E(DIHE)=2874.695 E(IMPR)=340.167 E(VDW )=1026.272 E(ELEC)=-23103.198 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=84.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12494.132 E(kin)=3912.330 temperature=227.947 | | Etotal =-16406.463 grad(E)=23.700 E(BOND)=1610.369 E(ANGL)=1064.129 | | E(DIHE)=2874.748 E(IMPR)=237.052 E(VDW )=1076.617 E(ELEC)=-23373.821 | | E(HARM)=0.000 E(CDIH)=10.880 E(NCS )=0.000 E(NOE )=93.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12331.238 E(kin)=3921.388 temperature=228.474 | | Etotal =-16252.626 grad(E)=24.079 E(BOND)=1597.532 E(ANGL)=1123.343 | | E(DIHE)=2867.957 E(IMPR)=260.701 E(VDW )=1035.905 E(ELEC)=-23236.465 | | E(HARM)=0.000 E(CDIH)=9.329 E(NCS )=0.000 E(NOE )=89.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.171 E(kin)=49.657 temperature=2.893 | | Etotal =123.328 grad(E)=0.366 E(BOND)=29.954 E(ANGL)=40.701 | | E(DIHE)=5.778 E(IMPR)=17.063 E(VDW )=13.285 E(ELEC)=67.569 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=6.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12668.332 E(kin)=3888.247 temperature=226.543 | | Etotal =-16556.579 grad(E)=23.568 E(BOND)=1571.348 E(ANGL)=1073.080 | | E(DIHE)=2862.094 E(IMPR)=260.554 E(VDW )=1039.180 E(ELEC)=-23481.091 | | E(HARM)=0.000 E(CDIH)=14.692 E(NCS )=0.000 E(NOE )=103.564 | | 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)=-12569.503 E(kin)=3882.466 temperature=226.207 | | Etotal =-16451.969 grad(E)=23.758 E(BOND)=1574.957 E(ANGL)=1105.538 | | E(DIHE)=2870.977 E(IMPR)=245.238 E(VDW )=1102.272 E(ELEC)=-23457.321 | | E(HARM)=0.000 E(CDIH)=10.925 E(NCS )=0.000 E(NOE )=95.446 | | 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)=48.914 E(kin)=27.786 temperature=1.619 | | Etotal =61.178 grad(E)=0.202 E(BOND)=28.839 E(ANGL)=22.282 | | E(DIHE)=5.962 E(IMPR)=9.863 E(VDW )=31.408 E(ELEC)=56.706 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=5.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12450.370 E(kin)=3901.927 temperature=227.340 | | Etotal =-16352.297 grad(E)=23.918 E(BOND)=1586.244 E(ANGL)=1114.441 | | E(DIHE)=2869.467 E(IMPR)=252.969 E(VDW )=1069.089 E(ELEC)=-23346.893 | | E(HARM)=0.000 E(CDIH)=10.127 E(NCS )=0.000 E(NOE )=92.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.293 E(kin)=44.695 temperature=2.604 | | Etotal =139.323 grad(E)=0.336 E(BOND)=31.494 E(ANGL)=33.997 | | E(DIHE)=6.062 E(IMPR)=15.937 E(VDW )=41.020 E(ELEC)=126.826 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=6.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12703.332 E(kin)=3834.684 temperature=223.423 | | Etotal =-16538.016 grad(E)=23.485 E(BOND)=1560.816 E(ANGL)=1082.672 | | E(DIHE)=2863.141 E(IMPR)=247.568 E(VDW )=1078.673 E(ELEC)=-23466.110 | | E(HARM)=0.000 E(CDIH)=12.357 E(NCS )=0.000 E(NOE )=82.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12684.859 E(kin)=3864.609 temperature=225.166 | | Etotal =-16549.468 grad(E)=23.574 E(BOND)=1563.808 E(ANGL)=1087.070 | | E(DIHE)=2865.807 E(IMPR)=244.105 E(VDW )=1079.499 E(ELEC)=-23492.844 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=92.217 | | 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)=23.523 E(kin)=23.567 temperature=1.373 | | Etotal =31.488 grad(E)=0.135 E(BOND)=20.706 E(ANGL)=17.882 | | E(DIHE)=4.876 E(IMPR)=8.234 E(VDW )=16.989 E(ELEC)=31.117 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=7.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12528.533 E(kin)=3889.488 temperature=226.616 | | Etotal =-16418.021 grad(E)=23.804 E(BOND)=1578.765 E(ANGL)=1105.317 | | E(DIHE)=2868.247 E(IMPR)=250.015 E(VDW )=1072.559 E(ELEC)=-23395.543 | | E(HARM)=0.000 E(CDIH)=10.375 E(NCS )=0.000 E(NOE )=92.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.723 E(kin)=42.736 temperature=2.490 | | Etotal =148.021 grad(E)=0.328 E(BOND)=30.266 E(ANGL)=32.305 | | E(DIHE)=5.950 E(IMPR)=14.470 E(VDW )=35.243 E(ELEC)=125.618 | | E(HARM)=0.000 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=7.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12734.056 E(kin)=3889.766 temperature=226.632 | | Etotal =-16623.823 grad(E)=23.260 E(BOND)=1605.736 E(ANGL)=1078.815 | | E(DIHE)=2874.578 E(IMPR)=228.863 E(VDW )=1167.442 E(ELEC)=-23687.307 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=96.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12685.723 E(kin)=3866.717 temperature=225.289 | | Etotal =-16552.440 grad(E)=23.602 E(BOND)=1568.622 E(ANGL)=1097.330 | | E(DIHE)=2854.860 E(IMPR)=245.936 E(VDW )=1095.540 E(ELEC)=-23523.988 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=97.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.467 E(kin)=24.932 temperature=1.453 | | Etotal =36.568 grad(E)=0.202 E(BOND)=22.697 E(ANGL)=20.482 | | E(DIHE)=8.943 E(IMPR)=8.156 E(VDW )=32.048 E(ELEC)=69.449 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=7.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12567.831 E(kin)=3883.795 temperature=226.284 | | Etotal =-16451.626 grad(E)=23.753 E(BOND)=1576.229 E(ANGL)=1103.320 | | E(DIHE)=2864.900 E(IMPR)=248.995 E(VDW )=1078.304 E(ELEC)=-23427.654 | | E(HARM)=0.000 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=93.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.511 E(kin)=40.279 temperature=2.347 | | Etotal =141.968 grad(E)=0.314 E(BOND)=28.898 E(ANGL)=29.992 | | E(DIHE)=8.952 E(IMPR)=13.296 E(VDW )=35.879 E(ELEC)=127.020 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=7.538 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : -0.01064 -0.01060 -0.03398 ang. mom. [amu A/ps] :-182408.51320 229193.79487-168298.08260 kin. ener. [Kcal/mol] : 0.47484 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13175.392 E(kin)=3419.222 temperature=199.216 | | Etotal =-16594.614 grad(E)=23.374 E(BOND)=1581.665 E(ANGL)=1114.905 | | E(DIHE)=2874.578 E(IMPR)=246.052 E(VDW )=1167.442 E(ELEC)=-23687.307 | | E(HARM)=0.000 E(CDIH)=11.157 E(NCS )=0.000 E(NOE )=96.894 | | 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 768164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13588.252 E(kin)=3451.246 temperature=201.082 | | Etotal =-17039.498 grad(E)=22.349 E(BOND)=1478.851 E(ANGL)=976.643 | | E(DIHE)=2875.048 E(IMPR)=236.967 E(VDW )=1092.364 E(ELEC)=-23796.296 | | E(HARM)=0.000 E(CDIH)=11.120 E(NCS )=0.000 E(NOE )=85.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13414.753 E(kin)=3483.312 temperature=202.950 | | Etotal =-16898.065 grad(E)=22.856 E(BOND)=1509.704 E(ANGL)=1027.900 | | E(DIHE)=2862.971 E(IMPR)=232.510 E(VDW )=1060.357 E(ELEC)=-23695.276 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=93.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.877 E(kin)=32.706 temperature=1.906 | | Etotal =115.455 grad(E)=0.333 E(BOND)=26.451 E(ANGL)=33.338 | | E(DIHE)=5.544 E(IMPR)=7.764 E(VDW )=49.362 E(ELEC)=39.891 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=6.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13693.734 E(kin)=3449.793 temperature=200.997 | | Etotal =-17143.528 grad(E)=22.519 E(BOND)=1501.787 E(ANGL)=996.235 | | E(DIHE)=2863.453 E(IMPR)=214.447 E(VDW )=1143.941 E(ELEC)=-23973.309 | | E(HARM)=0.000 E(CDIH)=12.600 E(NCS )=0.000 E(NOE )=97.318 | | 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)=-13649.661 E(kin)=3446.429 temperature=200.801 | | Etotal =-17096.090 grad(E)=22.487 E(BOND)=1487.361 E(ANGL)=989.589 | | E(DIHE)=2864.299 E(IMPR)=222.050 E(VDW )=1138.171 E(ELEC)=-23900.506 | | E(HARM)=0.000 E(CDIH)=10.017 E(NCS )=0.000 E(NOE )=92.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.778 E(kin)=24.385 temperature=1.421 | | Etotal =38.955 grad(E)=0.233 E(BOND)=23.664 E(ANGL)=16.927 | | E(DIHE)=5.126 E(IMPR)=9.567 E(VDW )=17.653 E(ELEC)=52.244 | | E(HARM)=0.000 E(CDIH)=1.342 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13532.207 E(kin)=3464.870 temperature=201.876 | | Etotal =-16997.077 grad(E)=22.672 E(BOND)=1498.533 E(ANGL)=1008.744 | | E(DIHE)=2863.635 E(IMPR)=227.280 E(VDW )=1099.264 E(ELEC)=-23797.891 | | E(HARM)=0.000 E(CDIH)=10.165 E(NCS )=0.000 E(NOE )=93.192 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.681 E(kin)=34.239 temperature=1.995 | | Etotal =131.252 grad(E)=0.341 E(BOND)=27.471 E(ANGL)=32.648 | | E(DIHE)=5.380 E(IMPR)=10.162 E(VDW )=53.739 E(ELEC)=112.650 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=5.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13715.397 E(kin)=3421.571 temperature=199.353 | | Etotal =-17136.968 grad(E)=22.488 E(BOND)=1507.388 E(ANGL)=991.632 | | E(DIHE)=2858.733 E(IMPR)=213.307 E(VDW )=1240.418 E(ELEC)=-24046.263 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=91.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13701.841 E(kin)=3434.864 temperature=200.128 | | Etotal =-17136.704 grad(E)=22.396 E(BOND)=1480.082 E(ANGL)=991.929 | | E(DIHE)=2860.538 E(IMPR)=215.850 E(VDW )=1198.138 E(ELEC)=-23983.115 | | E(HARM)=0.000 E(CDIH)=9.945 E(NCS )=0.000 E(NOE )=89.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.364 E(kin)=15.784 temperature=0.920 | | Etotal =17.371 grad(E)=0.193 E(BOND)=21.065 E(ANGL)=15.912 | | E(DIHE)=5.835 E(IMPR)=5.484 E(VDW )=22.260 E(ELEC)=33.635 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=6.804 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13588.752 E(kin)=3454.868 temperature=201.293 | | Etotal =-17043.620 grad(E)=22.580 E(BOND)=1492.382 E(ANGL)=1003.139 | | E(DIHE)=2862.603 E(IMPR)=223.470 E(VDW )=1132.222 E(ELEC)=-23859.632 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=92.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.757 E(kin)=32.629 temperature=1.901 | | Etotal =126.165 grad(E)=0.327 E(BOND)=26.956 E(ANGL)=29.289 | | E(DIHE)=5.725 E(IMPR)=10.387 E(VDW )=65.291 E(ELEC)=128.301 | | E(HARM)=0.000 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=6.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13714.259 E(kin)=3447.839 temperature=200.884 | | Etotal =-17162.098 grad(E)=22.422 E(BOND)=1472.286 E(ANGL)=987.768 | | E(DIHE)=2863.933 E(IMPR)=218.864 E(VDW )=1161.400 E(ELEC)=-23965.480 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=90.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13735.820 E(kin)=3432.841 temperature=200.010 | | Etotal =-17168.661 grad(E)=22.321 E(BOND)=1475.458 E(ANGL)=984.921 | | E(DIHE)=2861.806 E(IMPR)=221.297 E(VDW )=1197.378 E(ELEC)=-24007.207 | | E(HARM)=0.000 E(CDIH)=8.357 E(NCS )=0.000 E(NOE )=89.328 | | 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)=12.511 E(kin)=18.942 temperature=1.104 | | Etotal =20.822 grad(E)=0.119 E(BOND)=23.905 E(ANGL)=15.243 | | E(DIHE)=5.093 E(IMPR)=6.173 E(VDW )=17.028 E(ELEC)=21.216 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=4.356 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13625.519 E(kin)=3449.361 temperature=200.972 | | Etotal =-17074.880 grad(E)=22.515 E(BOND)=1488.151 E(ANGL)=998.585 | | E(DIHE)=2862.404 E(IMPR)=222.927 E(VDW )=1148.511 E(ELEC)=-23896.526 | | E(HARM)=0.000 E(CDIH)=9.658 E(NCS )=0.000 E(NOE )=91.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.294 E(kin)=31.292 temperature=1.823 | | Etotal =122.386 grad(E)=0.310 E(BOND)=27.231 E(ANGL)=27.635 | | E(DIHE)=5.585 E(IMPR)=9.557 E(VDW )=63.763 E(ELEC)=128.615 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=6.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00402 0.01705 0.02225 ang. mom. [amu A/ps] :-111473.24965-114058.50413 10943.38584 kin. ener. [Kcal/mol] : 0.27593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14107.047 E(kin)=3033.892 temperature=176.766 | | Etotal =-17140.939 grad(E)=22.489 E(BOND)=1451.394 E(ANGL)=1020.507 | | E(DIHE)=2863.933 E(IMPR)=228.176 E(VDW )=1161.400 E(ELEC)=-23965.480 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=90.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14604.170 E(kin)=3027.472 temperature=176.391 | | Etotal =-17631.641 grad(E)=21.139 E(BOND)=1363.890 E(ANGL)=881.953 | | E(DIHE)=2857.287 E(IMPR)=206.758 E(VDW )=1226.244 E(ELEC)=-24263.958 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=89.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14390.249 E(kin)=3064.024 temperature=178.521 | | Etotal =-17454.273 grad(E)=21.504 E(BOND)=1396.170 E(ANGL)=920.874 | | E(DIHE)=2857.857 E(IMPR)=211.221 E(VDW )=1168.497 E(ELEC)=-24103.137 | | E(HARM)=0.000 E(CDIH)=7.768 E(NCS )=0.000 E(NOE )=86.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.429 E(kin)=23.040 temperature=1.342 | | Etotal =130.589 grad(E)=0.303 E(BOND)=16.172 E(ANGL)=33.190 | | E(DIHE)=4.241 E(IMPR)=11.065 E(VDW )=27.449 E(ELEC)=105.130 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=4.676 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14650.597 E(kin)=3016.121 temperature=175.730 | | Etotal =-17666.718 grad(E)=21.132 E(BOND)=1364.251 E(ANGL)=915.561 | | E(DIHE)=2860.620 E(IMPR)=211.750 E(VDW )=1256.283 E(ELEC)=-24366.979 | | E(HARM)=0.000 E(CDIH)=8.568 E(NCS )=0.000 E(NOE )=83.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14630.371 E(kin)=3008.813 temperature=175.304 | | Etotal =-17639.184 grad(E)=21.121 E(BOND)=1375.688 E(ANGL)=898.310 | | E(DIHE)=2859.502 E(IMPR)=203.206 E(VDW )=1235.247 E(ELEC)=-24307.559 | | E(HARM)=0.000 E(CDIH)=10.511 E(NCS )=0.000 E(NOE )=85.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.932 E(kin)=18.774 temperature=1.094 | | Etotal =20.266 grad(E)=0.117 E(BOND)=20.585 E(ANGL)=15.904 | | E(DIHE)=4.323 E(IMPR)=6.389 E(VDW )=21.641 E(ELEC)=34.021 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14510.310 E(kin)=3036.419 temperature=176.913 | | Etotal =-17546.728 grad(E)=21.312 E(BOND)=1385.929 E(ANGL)=909.592 | | E(DIHE)=2858.680 E(IMPR)=207.213 E(VDW )=1201.872 E(ELEC)=-24205.348 | | E(HARM)=0.000 E(CDIH)=9.140 E(NCS )=0.000 E(NOE )=86.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.811 E(kin)=34.695 temperature=2.021 | | Etotal =131.454 grad(E)=0.299 E(BOND)=21.155 E(ANGL)=28.365 | | E(DIHE)=4.361 E(IMPR)=9.884 E(VDW )=41.531 E(ELEC)=128.655 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=4.553 | | 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 778371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14667.162 E(kin)=3014.446 temperature=175.633 | | Etotal =-17681.608 grad(E)=20.738 E(BOND)=1379.515 E(ANGL)=883.893 | | E(DIHE)=2854.623 E(IMPR)=198.624 E(VDW )=1399.601 E(ELEC)=-24484.179 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=80.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14686.109 E(kin)=3004.759 temperature=175.068 | | Etotal =-17690.868 grad(E)=20.996 E(BOND)=1374.712 E(ANGL)=882.906 | | E(DIHE)=2860.723 E(IMPR)=201.832 E(VDW )=1311.353 E(ELEC)=-24424.121 | | E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=92.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.825 E(kin)=24.205 temperature=1.410 | | Etotal =25.740 grad(E)=0.202 E(BOND)=18.143 E(ANGL)=12.887 | | E(DIHE)=4.664 E(IMPR)=10.037 E(VDW )=35.389 E(ELEC)=23.438 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=7.126 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14568.909 E(kin)=3025.865 temperature=176.298 | | Etotal =-17594.775 grad(E)=21.207 E(BOND)=1382.190 E(ANGL)=900.697 | | E(DIHE)=2859.361 E(IMPR)=205.420 E(VDW )=1238.365 E(ELEC)=-24278.273 | | E(HARM)=0.000 E(CDIH)=9.090 E(NCS )=0.000 E(NOE )=88.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.441 E(kin)=34.936 temperature=2.035 | | Etotal =127.898 grad(E)=0.309 E(BOND)=20.881 E(ANGL)=27.386 | | E(DIHE)=4.567 E(IMPR)=10.254 E(VDW )=65.045 E(ELEC)=147.830 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=6.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14713.003 E(kin)=3009.724 temperature=175.357 | | Etotal =-17722.727 grad(E)=21.032 E(BOND)=1397.683 E(ANGL)=879.666 | | E(DIHE)=2860.988 E(IMPR)=209.362 E(VDW )=1286.043 E(ELEC)=-24454.361 | | E(HARM)=0.000 E(CDIH)=9.742 E(NCS )=0.000 E(NOE )=88.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14690.470 E(kin)=3009.860 temperature=175.365 | | Etotal =-17700.331 grad(E)=21.000 E(BOND)=1378.695 E(ANGL)=898.059 | | E(DIHE)=2858.558 E(IMPR)=201.857 E(VDW )=1318.497 E(ELEC)=-24456.923 | | E(HARM)=0.000 E(CDIH)=8.880 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)=20.271 E(kin)=17.026 temperature=0.992 | | Etotal =24.905 grad(E)=0.140 E(BOND)=17.597 E(ANGL)=14.881 | | E(DIHE)=4.165 E(IMPR)=7.811 E(VDW )=33.081 E(ELEC)=12.895 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=4.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14599.300 E(kin)=3021.864 temperature=176.065 | | Etotal =-17621.164 grad(E)=21.155 E(BOND)=1381.316 E(ANGL)=900.037 | | E(DIHE)=2859.160 E(IMPR)=204.529 E(VDW )=1258.398 E(ELEC)=-24322.935 | | E(HARM)=0.000 E(CDIH)=9.038 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)=143.288 E(kin)=32.185 temperature=1.875 | | Etotal =120.468 grad(E)=0.291 E(BOND)=20.168 E(ANGL)=24.883 | | E(DIHE)=4.483 E(IMPR)=9.823 E(VDW )=68.196 E(ELEC)=149.720 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=6.196 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.01361 0.01107 0.00642 ang. mom. [amu A/ps] : -60685.02749 63735.81705 4565.48425 kin. ener. [Kcal/mol] : 0.12010 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15144.602 E(kin)=2552.821 temperature=148.737 | | Etotal =-17697.424 grad(E)=21.151 E(BOND)=1386.085 E(ANGL)=909.793 | | E(DIHE)=2860.988 E(IMPR)=216.136 E(VDW )=1286.043 E(ELEC)=-24454.361 | | E(HARM)=0.000 E(CDIH)=9.742 E(NCS )=0.000 E(NOE )=88.150 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15587.403 E(kin)=2597.662 temperature=151.349 | | Etotal =-18185.065 grad(E)=19.668 E(BOND)=1270.533 E(ANGL)=791.253 | | E(DIHE)=2860.277 E(IMPR)=190.469 E(VDW )=1319.648 E(ELEC)=-24704.952 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=80.491 | | 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)=-15419.255 E(kin)=2629.113 temperature=153.182 | | Etotal =-18048.368 grad(E)=19.976 E(BOND)=1295.095 E(ANGL)=825.885 | | E(DIHE)=2856.572 E(IMPR)=187.106 E(VDW )=1274.553 E(ELEC)=-24587.727 | | E(HARM)=0.000 E(CDIH)=9.345 E(NCS )=0.000 E(NOE )=90.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.911 E(kin)=33.071 temperature=1.927 | | Etotal =124.189 grad(E)=0.302 E(BOND)=28.221 E(ANGL)=31.077 | | E(DIHE)=3.983 E(IMPR)=7.169 E(VDW )=15.937 E(ELEC)=84.964 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=6.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15665.729 E(kin)=2572.710 temperature=149.895 | | Etotal =-18238.440 grad(E)=19.433 E(BOND)=1290.206 E(ANGL)=794.491 | | E(DIHE)=2860.493 E(IMPR)=180.639 E(VDW )=1337.293 E(ELEC)=-24800.968 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=89.770 | | 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)=-15645.882 E(kin)=2583.076 temperature=150.499 | | Etotal =-18228.958 grad(E)=19.589 E(BOND)=1275.682 E(ANGL)=794.380 | | E(DIHE)=2861.330 E(IMPR)=187.213 E(VDW )=1351.547 E(ELEC)=-24795.744 | | E(HARM)=0.000 E(CDIH)=9.666 E(NCS )=0.000 E(NOE )=86.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.374 E(kin)=15.913 temperature=0.927 | | Etotal =26.663 grad(E)=0.140 E(BOND)=20.073 E(ANGL)=11.744 | | E(DIHE)=3.501 E(IMPR)=7.918 E(VDW )=30.284 E(ELEC)=53.913 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=2.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15532.569 E(kin)=2606.094 temperature=151.840 | | Etotal =-18138.663 grad(E)=19.783 E(BOND)=1285.388 E(ANGL)=810.132 | | E(DIHE)=2858.951 E(IMPR)=187.160 E(VDW )=1313.050 E(ELEC)=-24691.735 | | E(HARM)=0.000 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=88.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.615 E(kin)=34.689 temperature=2.021 | | Etotal =127.358 grad(E)=0.305 E(BOND)=26.342 E(ANGL)=28.284 | | E(DIHE)=4.441 E(IMPR)=7.553 E(VDW )=45.471 E(ELEC)=126.018 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=5.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15716.322 E(kin)=2581.746 temperature=150.422 | | Etotal =-18298.068 grad(E)=19.291 E(BOND)=1252.159 E(ANGL)=761.435 | | E(DIHE)=2866.917 E(IMPR)=178.397 E(VDW )=1380.105 E(ELEC)=-24830.960 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=86.995 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15709.593 E(kin)=2580.860 temperature=150.370 | | Etotal =-18290.453 grad(E)=19.470 E(BOND)=1269.084 E(ANGL)=783.027 | | E(DIHE)=2858.928 E(IMPR)=179.825 E(VDW )=1323.895 E(ELEC)=-24802.777 | | E(HARM)=0.000 E(CDIH)=10.555 E(NCS )=0.000 E(NOE )=87.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.305 E(kin)=16.917 temperature=0.986 | | Etotal =22.437 grad(E)=0.126 E(BOND)=18.244 E(ANGL)=17.760 | | E(DIHE)=4.550 E(IMPR)=5.133 E(VDW )=26.173 E(ELEC)=25.108 | | E(HARM)=0.000 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=2.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15591.577 E(kin)=2597.683 temperature=151.350 | | Etotal =-18189.260 grad(E)=19.678 E(BOND)=1279.953 E(ANGL)=801.097 | | E(DIHE)=2858.943 E(IMPR)=184.715 E(VDW )=1316.665 E(ELEC)=-24728.749 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=88.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.250 E(kin)=32.235 temperature=1.878 | | Etotal =126.890 grad(E)=0.298 E(BOND)=25.152 E(ANGL)=28.315 | | E(DIHE)=4.478 E(IMPR)=7.666 E(VDW )=40.409 E(ELEC)=116.349 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15729.068 E(kin)=2568.576 temperature=149.655 | | Etotal =-18297.644 grad(E)=19.541 E(BOND)=1273.354 E(ANGL)=797.776 | | E(DIHE)=2858.962 E(IMPR)=179.967 E(VDW )=1411.299 E(ELEC)=-24906.590 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=80.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15716.105 E(kin)=2576.141 temperature=150.095 | | Etotal =-18292.246 grad(E)=19.459 E(BOND)=1273.493 E(ANGL)=779.732 | | E(DIHE)=2857.515 E(IMPR)=176.320 E(VDW )=1394.913 E(ELEC)=-24865.465 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=82.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.838 E(kin)=13.699 temperature=0.798 | | Etotal =15.193 grad(E)=0.146 E(BOND)=18.810 E(ANGL)=11.700 | | E(DIHE)=4.111 E(IMPR)=6.448 E(VDW )=10.536 E(ELEC)=27.686 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=4.854 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15622.709 E(kin)=2592.298 temperature=151.037 | | Etotal =-18215.006 grad(E)=19.624 E(BOND)=1278.338 E(ANGL)=795.756 | | E(DIHE)=2858.586 E(IMPR)=182.616 E(VDW )=1336.227 E(ELEC)=-24762.928 | | E(HARM)=0.000 E(CDIH)=9.522 E(NCS )=0.000 E(NOE )=86.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.682 E(kin)=30.220 temperature=1.761 | | Etotal =118.837 grad(E)=0.285 E(BOND)=23.890 E(ANGL)=26.853 | | E(DIHE)=4.432 E(IMPR)=8.227 E(VDW )=48.994 E(ELEC)=117.682 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=5.380 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.01949 0.00941 -0.00229 ang. mom. [amu A/ps] : -39682.40638 147746.30419 12579.88117 kin. ener. [Kcal/mol] : 0.16304 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16068.988 E(kin)=2193.519 temperature=127.802 | | Etotal =-18262.507 grad(E)=19.753 E(BOND)=1273.354 E(ANGL)=826.718 | | E(DIHE)=2858.962 E(IMPR)=186.161 E(VDW )=1411.299 E(ELEC)=-24906.590 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=80.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16590.913 E(kin)=2184.975 temperature=127.305 | | Etotal =-18775.887 grad(E)=17.700 E(BOND)=1166.438 E(ANGL)=682.919 | | E(DIHE)=2858.580 E(IMPR)=162.745 E(VDW )=1371.602 E(ELEC)=-25109.718 | | E(HARM)=0.000 E(CDIH)=8.726 E(NCS )=0.000 E(NOE )=82.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16404.408 E(kin)=2208.244 temperature=128.660 | | Etotal =-18612.652 grad(E)=18.400 E(BOND)=1195.851 E(ANGL)=721.852 | | E(DIHE)=2854.415 E(IMPR)=167.416 E(VDW )=1355.766 E(ELEC)=-25002.648 | | E(HARM)=0.000 E(CDIH)=7.946 E(NCS )=0.000 E(NOE )=86.750 | | 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)=152.455 E(kin)=38.008 temperature=2.214 | | Etotal =123.061 grad(E)=0.455 E(BOND)=21.625 E(ANGL)=32.196 | | E(DIHE)=3.143 E(IMPR)=7.581 E(VDW )=25.758 E(ELEC)=60.706 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=2.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16642.333 E(kin)=2158.048 temperature=125.736 | | Etotal =-18800.380 grad(E)=17.798 E(BOND)=1173.787 E(ANGL)=698.794 | | E(DIHE)=2861.359 E(IMPR)=164.761 E(VDW )=1469.246 E(ELEC)=-25266.683 | | E(HARM)=0.000 E(CDIH)=9.086 E(NCS )=0.000 E(NOE )=89.270 | | 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)=-16631.996 E(kin)=2151.144 temperature=125.333 | | Etotal =-18783.140 grad(E)=17.949 E(BOND)=1172.842 E(ANGL)=703.865 | | E(DIHE)=2860.181 E(IMPR)=157.993 E(VDW )=1404.233 E(ELEC)=-25181.221 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=89.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.055 E(kin)=16.775 temperature=0.977 | | Etotal =17.744 grad(E)=0.217 E(BOND)=11.306 E(ANGL)=17.945 | | E(DIHE)=3.903 E(IMPR)=5.237 E(VDW )=34.390 E(ELEC)=46.160 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16518.202 E(kin)=2179.694 temperature=126.997 | | Etotal =-18697.896 grad(E)=18.175 E(BOND)=1184.346 E(ANGL)=712.858 | | E(DIHE)=2857.298 E(IMPR)=162.705 E(VDW )=1380.000 E(ELEC)=-25091.934 | | E(HARM)=0.000 E(CDIH)=8.836 E(NCS )=0.000 E(NOE )=87.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.064 E(kin)=40.965 temperature=2.387 | | Etotal =122.458 grad(E)=0.422 E(BOND)=20.739 E(ANGL)=27.572 | | E(DIHE)=4.568 E(IMPR)=8.040 E(VDW )=38.863 E(ELEC)=104.307 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=3.457 | | 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 785153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16651.667 E(kin)=2159.378 temperature=125.813 | | Etotal =-18811.045 grad(E)=17.838 E(BOND)=1162.304 E(ANGL)=700.549 | | E(DIHE)=2873.944 E(IMPR)=153.307 E(VDW )=1422.367 E(ELEC)=-25214.572 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=82.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16657.520 E(kin)=2146.836 temperature=125.082 | | Etotal =-18804.356 grad(E)=17.874 E(BOND)=1174.102 E(ANGL)=703.492 | | E(DIHE)=2869.347 E(IMPR)=158.505 E(VDW )=1446.985 E(ELEC)=-25250.191 | | E(HARM)=0.000 E(CDIH)=8.944 E(NCS )=0.000 E(NOE )=84.460 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.327 E(kin)=14.884 temperature=0.867 | | Etotal =16.223 grad(E)=0.171 E(BOND)=10.088 E(ANGL)=11.895 | | E(DIHE)=4.364 E(IMPR)=4.958 E(VDW )=10.338 E(ELEC)=19.311 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=2.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16564.641 E(kin)=2168.741 temperature=126.359 | | Etotal =-18733.383 grad(E)=18.074 E(BOND)=1180.931 E(ANGL)=709.736 | | E(DIHE)=2861.314 E(IMPR)=161.305 E(VDW )=1402.328 E(ELEC)=-25144.687 | | E(HARM)=0.000 E(CDIH)=8.872 E(NCS )=0.000 E(NOE )=86.817 | | 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)=144.182 E(kin)=37.849 temperature=2.205 | | Etotal =112.266 grad(E)=0.385 E(BOND)=18.546 E(ANGL)=23.947 | | E(DIHE)=7.247 E(IMPR)=7.430 E(VDW )=45.162 E(ELEC)=113.769 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16653.124 E(kin)=2146.662 temperature=125.072 | | Etotal =-18799.786 grad(E)=18.018 E(BOND)=1207.671 E(ANGL)=722.523 | | E(DIHE)=2861.124 E(IMPR)=159.516 E(VDW )=1420.468 E(ELEC)=-25265.591 | | E(HARM)=0.000 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=85.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16650.961 E(kin)=2145.580 temperature=125.009 | | Etotal =-18796.541 grad(E)=17.882 E(BOND)=1175.401 E(ANGL)=699.958 | | E(DIHE)=2865.002 E(IMPR)=160.237 E(VDW )=1407.485 E(ELEC)=-25202.571 | | E(HARM)=0.000 E(CDIH)=10.673 E(NCS )=0.000 E(NOE )=87.273 | | 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)=7.039 E(kin)=11.943 temperature=0.696 | | Etotal =13.188 grad(E)=0.114 E(BOND)=14.599 E(ANGL)=13.730 | | E(DIHE)=5.673 E(IMPR)=4.752 E(VDW )=20.452 E(ELEC)=32.225 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=3.624 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16586.221 E(kin)=2162.951 temperature=126.021 | | Etotal =-18749.172 grad(E)=18.026 E(BOND)=1179.549 E(ANGL)=707.292 | | E(DIHE)=2862.236 E(IMPR)=161.038 E(VDW )=1403.617 E(ELEC)=-25159.158 | | E(HARM)=0.000 E(CDIH)=9.323 E(NCS )=0.000 E(NOE )=86.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.387 E(kin)=34.794 temperature=2.027 | | Etotal =101.214 grad(E)=0.349 E(BOND)=17.804 E(ANGL)=22.252 | | E(DIHE)=7.070 E(IMPR)=6.875 E(VDW )=40.488 E(ELEC)=102.934 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=3.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : -0.00801 0.01965 0.00252 ang. mom. [amu A/ps] : 1799.90596 38744.00751-143198.84326 kin. ener. [Kcal/mol] : 0.15713 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17083.984 E(kin)=1692.603 temperature=98.617 | | Etotal =-18776.586 grad(E)=18.143 E(BOND)=1207.671 E(ANGL)=745.723 | | E(DIHE)=2861.124 E(IMPR)=159.516 E(VDW )=1420.468 E(ELEC)=-25265.591 | | E(HARM)=0.000 E(CDIH)=8.999 E(NCS )=0.000 E(NOE )=85.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17550.234 E(kin)=1749.699 temperature=101.944 | | Etotal =-19299.933 grad(E)=16.167 E(BOND)=1062.300 E(ANGL)=605.361 | | E(DIHE)=2852.197 E(IMPR)=144.037 E(VDW )=1506.049 E(ELEC)=-25558.447 | | E(HARM)=0.000 E(CDIH)=9.095 E(NCS )=0.000 E(NOE )=79.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17372.040 E(kin)=1773.994 temperature=103.359 | | Etotal =-19146.034 grad(E)=16.531 E(BOND)=1089.371 E(ANGL)=635.209 | | E(DIHE)=2855.233 E(IMPR)=144.553 E(VDW )=1430.555 E(ELEC)=-25395.050 | | E(HARM)=0.000 E(CDIH)=8.462 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.093 E(kin)=32.384 temperature=1.887 | | Etotal =119.561 grad(E)=0.437 E(BOND)=21.574 E(ANGL)=30.949 | | E(DIHE)=3.833 E(IMPR)=6.078 E(VDW )=26.206 E(ELEC)=88.808 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=3.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17623.036 E(kin)=1723.414 temperature=100.412 | | Etotal =-19346.450 grad(E)=15.837 E(BOND)=1068.350 E(ANGL)=592.353 | | E(DIHE)=2846.457 E(IMPR)=140.066 E(VDW )=1621.651 E(ELEC)=-25715.662 | | E(HARM)=0.000 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=91.394 | | 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)=-17597.584 E(kin)=1724.034 temperature=100.448 | | Etotal =-19321.618 grad(E)=16.031 E(BOND)=1076.565 E(ANGL)=602.059 | | E(DIHE)=2854.734 E(IMPR)=140.595 E(VDW )=1590.637 E(ELEC)=-25680.154 | | E(HARM)=0.000 E(CDIH)=8.039 E(NCS )=0.000 E(NOE )=85.907 | | 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)=19.057 E(kin)=12.298 temperature=0.717 | | Etotal =19.460 grad(E)=0.153 E(BOND)=14.635 E(ANGL)=12.243 | | E(DIHE)=4.231 E(IMPR)=4.124 E(VDW )=32.272 E(ELEC)=46.362 | | E(HARM)=0.000 E(CDIH)=1.101 E(NCS )=0.000 E(NOE )=3.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17484.812 E(kin)=1749.014 temperature=101.904 | | Etotal =-19233.826 grad(E)=16.281 E(BOND)=1082.968 E(ANGL)=618.634 | | E(DIHE)=2854.984 E(IMPR)=142.574 E(VDW )=1510.596 E(ELEC)=-25537.602 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=85.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.171 E(kin)=34.986 temperature=2.038 | | Etotal =122.655 grad(E)=0.412 E(BOND)=19.514 E(ANGL)=28.785 | | E(DIHE)=4.045 E(IMPR)=5.558 E(VDW )=85.268 E(ELEC)=159.183 | | E(HARM)=0.000 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=3.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17603.559 E(kin)=1733.610 temperature=101.006 | | Etotal =-19337.168 grad(E)=15.868 E(BOND)=1074.304 E(ANGL)=591.952 | | E(DIHE)=2854.913 E(IMPR)=135.404 E(VDW )=1528.232 E(ELEC)=-25618.124 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=86.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17634.740 E(kin)=1714.249 temperature=99.878 | | Etotal =-19348.989 grad(E)=15.941 E(BOND)=1066.719 E(ANGL)=604.316 | | E(DIHE)=2851.273 E(IMPR)=137.848 E(VDW )=1539.243 E(ELEC)=-25645.623 | | E(HARM)=0.000 E(CDIH)=9.612 E(NCS )=0.000 E(NOE )=87.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.191 E(kin)=15.414 temperature=0.898 | | Etotal =22.629 grad(E)=0.153 E(BOND)=13.217 E(ANGL)=12.227 | | E(DIHE)=4.612 E(IMPR)=4.254 E(VDW )=34.798 E(ELEC)=46.848 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=3.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17534.788 E(kin)=1737.426 temperature=101.229 | | Etotal =-19272.214 grad(E)=16.168 E(BOND)=1077.552 E(ANGL)=613.861 | | E(DIHE)=2853.747 E(IMPR)=140.999 E(VDW )=1520.145 E(ELEC)=-25573.609 | | E(HARM)=0.000 E(CDIH)=8.704 E(NCS )=0.000 E(NOE )=86.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.503 E(kin)=34.114 temperature=1.988 | | Etotal =114.662 grad(E)=0.383 E(BOND)=19.255 E(ANGL)=25.451 | | E(DIHE)=4.589 E(IMPR)=5.620 E(VDW )=73.709 E(ELEC)=142.188 | | E(HARM)=0.000 E(CDIH)=1.381 E(NCS )=0.000 E(NOE )=3.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17586.911 E(kin)=1708.971 temperature=99.571 | | Etotal =-19295.882 grad(E)=16.094 E(BOND)=1091.634 E(ANGL)=629.856 | | E(DIHE)=2852.070 E(IMPR)=139.693 E(VDW )=1440.948 E(ELEC)=-25542.584 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=85.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17609.355 E(kin)=1713.879 temperature=99.857 | | Etotal =-19323.234 grad(E)=16.004 E(BOND)=1068.426 E(ANGL)=601.069 | | E(DIHE)=2852.250 E(IMPR)=138.954 E(VDW )=1486.041 E(ELEC)=-25564.841 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=87.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.192 E(kin)=11.495 temperature=0.670 | | Etotal =17.966 grad(E)=0.169 E(BOND)=15.438 E(ANGL)=13.244 | | E(DIHE)=2.746 E(IMPR)=4.355 E(VDW )=25.215 E(ELEC)=31.548 | | E(HARM)=0.000 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=2.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17553.430 E(kin)=1731.539 temperature=100.886 | | Etotal =-19284.969 grad(E)=16.127 E(BOND)=1075.270 E(ANGL)=610.663 | | E(DIHE)=2853.373 E(IMPR)=140.488 E(VDW )=1511.619 E(ELEC)=-25571.417 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=86.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.688 E(kin)=31.778 temperature=1.851 | | Etotal =102.124 grad(E)=0.350 E(BOND)=18.796 E(ANGL)=23.672 | | E(DIHE)=4.254 E(IMPR)=5.405 E(VDW )=66.722 E(ELEC)=124.203 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=3.300 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.02541 0.02166 -0.02175 ang. mom. [amu A/ps] : 42644.17799 134773.16756 -79906.23136 kin. ener. [Kcal/mol] : 0.54645 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18019.654 E(kin)=1276.228 temperature=74.358 | | Etotal =-19295.882 grad(E)=16.094 E(BOND)=1091.634 E(ANGL)=629.856 | | E(DIHE)=2852.070 E(IMPR)=139.693 E(VDW )=1440.948 E(ELEC)=-25542.584 | | E(HARM)=0.000 E(CDIH)=7.001 E(NCS )=0.000 E(NOE )=85.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18506.613 E(kin)=1296.472 temperature=75.537 | | Etotal =-19803.085 grad(E)=14.136 E(BOND)=983.958 E(ANGL)=516.780 | | E(DIHE)=2851.194 E(IMPR)=116.495 E(VDW )=1515.645 E(ELEC)=-25879.034 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=86.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18319.141 E(kin)=1346.984 temperature=78.480 | | Etotal =-19666.124 grad(E)=14.372 E(BOND)=989.829 E(ANGL)=532.049 | | E(DIHE)=2847.340 E(IMPR)=122.405 E(VDW )=1447.454 E(ELEC)=-25697.414 | | E(HARM)=0.000 E(CDIH)=6.801 E(NCS )=0.000 E(NOE )=85.412 | | 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)=152.464 E(kin)=32.102 temperature=1.870 | | Etotal =130.706 grad(E)=0.503 E(BOND)=30.615 E(ANGL)=28.017 | | E(DIHE)=2.077 E(IMPR)=8.039 E(VDW )=28.163 E(ELEC)=103.468 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=2.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18577.325 E(kin)=1272.044 temperature=74.114 | | Etotal =-19849.369 grad(E)=13.782 E(BOND)=999.738 E(ANGL)=499.704 | | E(DIHE)=2843.782 E(IMPR)=106.345 E(VDW )=1672.563 E(ELEC)=-26066.181 | | E(HARM)=0.000 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=86.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18543.967 E(kin)=1294.989 temperature=75.451 | | Etotal =-19838.956 grad(E)=13.804 E(BOND)=973.279 E(ANGL)=512.143 | | E(DIHE)=2848.351 E(IMPR)=114.535 E(VDW )=1602.310 E(ELEC)=-25984.946 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=87.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.317 E(kin)=14.312 temperature=0.834 | | Etotal =22.967 grad(E)=0.261 E(BOND)=27.747 E(ANGL)=12.628 | | E(DIHE)=3.416 E(IMPR)=4.668 E(VDW )=43.427 E(ELEC)=58.630 | | E(HARM)=0.000 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=2.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18431.554 E(kin)=1320.986 temperature=76.965 | | Etotal =-19752.540 grad(E)=14.088 E(BOND)=981.554 E(ANGL)=522.096 | | E(DIHE)=2847.846 E(IMPR)=118.470 E(VDW )=1524.882 E(ELEC)=-25841.180 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=86.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.292 E(kin)=35.966 temperature=2.096 | | Etotal =127.567 grad(E)=0.491 E(BOND)=30.365 E(ANGL)=23.901 | | E(DIHE)=2.872 E(IMPR)=7.661 E(VDW )=85.643 E(ELEC)=166.554 | | E(HARM)=0.000 E(CDIH)=1.086 E(NCS )=0.000 E(NOE )=2.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18566.999 E(kin)=1306.573 temperature=76.126 | | Etotal =-19873.572 grad(E)=13.392 E(BOND)=982.423 E(ANGL)=483.158 | | E(DIHE)=2854.048 E(IMPR)=113.102 E(VDW )=1592.818 E(ELEC)=-25993.827 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=86.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18573.580 E(kin)=1286.383 temperature=74.949 | | Etotal =-19859.963 grad(E)=13.717 E(BOND)=977.678 E(ANGL)=503.011 | | E(DIHE)=2848.910 E(IMPR)=115.366 E(VDW )=1655.107 E(ELEC)=-26052.116 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=84.912 | | 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)=2.858 E(kin)=12.813 temperature=0.747 | | Etotal =13.328 grad(E)=0.212 E(BOND)=27.636 E(ANGL)=10.652 | | E(DIHE)=2.900 E(IMPR)=3.490 E(VDW )=25.950 E(ELEC)=42.018 | | E(HARM)=0.000 E(CDIH)=0.806 E(NCS )=0.000 E(NOE )=2.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18478.896 E(kin)=1309.452 temperature=76.293 | | Etotal =-19788.348 grad(E)=13.964 E(BOND)=980.262 E(ANGL)=515.734 | | E(DIHE)=2848.200 E(IMPR)=117.435 E(VDW )=1568.290 E(ELEC)=-25911.492 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=85.910 | | 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 150 steps ----------------------- | E(kin)+E(total)=144.118 E(kin)=34.398 temperature=2.004 | | Etotal =116.071 grad(E)=0.454 E(BOND)=29.540 E(ANGL)=22.352 | | E(DIHE)=2.924 E(IMPR)=6.733 E(VDW )=94.249 E(ELEC)=170.204 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18567.756 E(kin)=1280.186 temperature=74.588 | | Etotal =-19847.942 grad(E)=13.782 E(BOND)=1038.301 E(ANGL)=517.428 | | E(DIHE)=2841.684 E(IMPR)=114.772 E(VDW )=1587.089 E(ELEC)=-26041.769 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=85.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18564.875 E(kin)=1287.107 temperature=74.992 | | Etotal =-19851.982 grad(E)=13.750 E(BOND)=972.173 E(ANGL)=503.346 | | E(DIHE)=2848.198 E(IMPR)=120.301 E(VDW )=1575.345 E(ELEC)=-25964.482 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=85.361 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.328 E(kin)=10.911 temperature=0.636 | | Etotal =11.367 grad(E)=0.147 E(BOND)=30.230 E(ANGL)=10.407 | | E(DIHE)=3.253 E(IMPR)=5.647 E(VDW )=8.308 E(ELEC)=33.069 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=2.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18500.391 E(kin)=1303.866 temperature=75.968 | | Etotal =-19804.256 grad(E)=13.911 E(BOND)=978.240 E(ANGL)=512.637 | | E(DIHE)=2848.200 E(IMPR)=118.152 E(VDW )=1570.054 E(ELEC)=-25924.739 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=85.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.262 E(kin)=31.793 temperature=1.852 | | Etotal =104.384 grad(E)=0.411 E(BOND)=29.920 E(ANGL)=20.750 | | E(DIHE)=3.010 E(IMPR)=6.596 E(VDW )=81.785 E(ELEC)=150.090 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=2.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : -0.00409 -0.01266 0.00107 ang. mom. [amu A/ps] : -47925.30329 -4021.53650 3121.99306 kin. ener. [Kcal/mol] : 0.06134 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18982.805 E(kin)=865.137 temperature=50.406 | | Etotal =-19847.942 grad(E)=13.782 E(BOND)=1038.301 E(ANGL)=517.428 | | E(DIHE)=2841.684 E(IMPR)=114.772 E(VDW )=1587.089 E(ELEC)=-26041.769 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=85.941 | | 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 792342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19444.828 E(kin)=884.573 temperature=51.538 | | Etotal =-20329.402 grad(E)=11.111 E(BOND)=903.663 E(ANGL)=397.785 | | E(DIHE)=2844.308 E(IMPR)=92.478 E(VDW )=1609.165 E(ELEC)=-26265.247 | | E(HARM)=0.000 E(CDIH)=6.814 E(NCS )=0.000 E(NOE )=81.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19272.550 E(kin)=914.398 temperature=53.276 | | Etotal =-20186.947 grad(E)=11.813 E(BOND)=895.456 E(ANGL)=430.361 | | E(DIHE)=2841.382 E(IMPR)=101.486 E(VDW )=1562.625 E(ELEC)=-26107.826 | | E(HARM)=0.000 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=82.087 | | 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)=140.618 E(kin)=31.122 temperature=1.813 | | Etotal =117.377 grad(E)=0.534 E(BOND)=36.293 E(ANGL)=25.587 | | E(DIHE)=2.219 E(IMPR)=7.658 E(VDW )=23.994 E(ELEC)=77.641 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=2.828 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19509.842 E(kin)=860.097 temperature=50.112 | | Etotal =-20369.939 grad(E)=11.115 E(BOND)=902.489 E(ANGL)=406.614 | | E(DIHE)=2835.421 E(IMPR)=92.136 E(VDW )=1719.940 E(ELEC)=-26418.234 | | E(HARM)=0.000 E(CDIH)=8.327 E(NCS )=0.000 E(NOE )=83.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19481.312 E(kin)=865.574 temperature=50.431 | | Etotal =-20346.886 grad(E)=11.171 E(BOND)=878.289 E(ANGL)=405.157 | | E(DIHE)=2842.783 E(IMPR)=95.005 E(VDW )=1690.984 E(ELEC)=-26348.633 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=82.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.041 E(kin)=10.272 temperature=0.598 | | Etotal =17.738 grad(E)=0.147 E(BOND)=29.480 E(ANGL)=8.469 | | E(DIHE)=2.574 E(IMPR)=2.777 E(VDW )=30.718 E(ELEC)=50.327 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=1.475 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19376.931 E(kin)=889.986 temperature=51.854 | | Etotal =-20266.917 grad(E)=11.492 E(BOND)=886.873 E(ANGL)=417.759 | | E(DIHE)=2842.082 E(IMPR)=98.245 E(VDW )=1626.804 E(ELEC)=-26228.230 | | E(HARM)=0.000 E(CDIH)=7.210 E(NCS )=0.000 E(NOE )=82.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.606 E(kin)=33.660 temperature=1.961 | | Etotal =115.936 grad(E)=0.506 E(BOND)=34.158 E(ANGL)=22.848 | | E(DIHE)=2.503 E(IMPR)=6.609 E(VDW )=69.847 E(ELEC)=137.031 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=2.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19496.353 E(kin)=867.226 temperature=50.528 | | Etotal =-20363.579 grad(E)=11.076 E(BOND)=890.076 E(ANGL)=413.175 | | E(DIHE)=2839.547 E(IMPR)=89.957 E(VDW )=1657.017 E(ELEC)=-26341.350 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=82.251 | | 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)=-19509.029 E(kin)=856.719 temperature=49.916 | | Etotal =-20365.748 grad(E)=11.075 E(BOND)=871.212 E(ANGL)=410.918 | | E(DIHE)=2838.839 E(IMPR)=94.254 E(VDW )=1692.466 E(ELEC)=-26363.523 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=83.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.713 E(kin)=8.324 temperature=0.485 | | Etotal =10.335 grad(E)=0.107 E(BOND)=28.401 E(ANGL)=8.228 | | E(DIHE)=2.797 E(IMPR)=2.415 E(VDW )=15.949 E(ELEC)=35.045 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=1.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19420.964 E(kin)=878.897 temperature=51.208 | | Etotal =-20299.861 grad(E)=11.353 E(BOND)=881.652 E(ANGL)=415.479 | | E(DIHE)=2841.001 E(IMPR)=96.915 E(VDW )=1648.692 E(ELEC)=-26273.328 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=82.582 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.526 E(kin)=32.005 temperature=1.865 | | Etotal =105.674 grad(E)=0.462 E(BOND)=33.185 E(ANGL)=19.519 | | E(DIHE)=3.020 E(IMPR)=5.882 E(VDW )=65.539 E(ELEC)=130.366 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=2.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19480.130 E(kin)=842.428 temperature=49.083 | | Etotal =-20322.558 grad(E)=11.404 E(BOND)=913.785 E(ANGL)=420.499 | | E(DIHE)=2844.253 E(IMPR)=100.658 E(VDW )=1591.132 E(ELEC)=-26277.745 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=78.324 | | 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)=-19492.501 E(kin)=855.819 temperature=49.863 | | Etotal =-20348.321 grad(E)=11.127 E(BOND)=869.572 E(ANGL)=409.467 | | E(DIHE)=2840.503 E(IMPR)=95.284 E(VDW )=1597.811 E(ELEC)=-26249.033 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=81.685 | | 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)=5.544 E(kin)=6.919 temperature=0.403 | | Etotal =9.643 grad(E)=0.104 E(BOND)=28.584 E(ANGL)=7.801 | | E(DIHE)=2.924 E(IMPR)=3.479 E(VDW )=25.624 E(ELEC)=38.606 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=2.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19438.848 E(kin)=873.128 temperature=50.872 | | Etotal =-20311.976 grad(E)=11.296 E(BOND)=878.632 E(ANGL)=413.976 | | E(DIHE)=2840.877 E(IMPR)=96.507 E(VDW )=1635.971 E(ELEC)=-26267.254 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=82.358 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.746 E(kin)=29.666 temperature=1.728 | | Etotal =94.015 grad(E)=0.415 E(BOND)=32.520 E(ANGL)=17.542 | | E(DIHE)=3.004 E(IMPR)=5.429 E(VDW )=62.218 E(ELEC)=115.021 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=2.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00171 0.00054 0.00176 ang. mom. [amu A/ps] : 25910.96043 33018.63025-131003.17772 kin. ener. [Kcal/mol] : 0.00217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19892.687 E(kin)=429.872 temperature=25.046 | | Etotal =-20322.558 grad(E)=11.404 E(BOND)=913.785 E(ANGL)=420.499 | | E(DIHE)=2844.253 E(IMPR)=100.658 E(VDW )=1591.132 E(ELEC)=-26277.745 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=78.324 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20363.996 E(kin)=450.026 temperature=26.220 | | Etotal =-20814.022 grad(E)=7.814 E(BOND)=792.811 E(ANGL)=323.158 | | E(DIHE)=2836.102 E(IMPR)=72.651 E(VDW )=1668.599 E(ELEC)=-26595.389 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=82.146 | | 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)=-20195.230 E(kin)=486.551 temperature=28.348 | | Etotal =-20681.781 grad(E)=8.595 E(BOND)=783.351 E(ANGL)=339.835 | | E(DIHE)=2838.894 E(IMPR)=78.714 E(VDW )=1596.684 E(ELEC)=-26407.222 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=81.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.363 E(kin)=33.106 temperature=1.929 | | Etotal =116.491 grad(E)=0.717 E(BOND)=28.844 E(ANGL)=21.154 | | E(DIHE)=2.886 E(IMPR)=5.141 E(VDW )=30.634 E(ELEC)=104.544 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=2.723 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20411.683 E(kin)=430.532 temperature=25.084 | | Etotal =-20842.215 grad(E)=7.578 E(BOND)=794.072 E(ANGL)=311.463 | | E(DIHE)=2833.123 E(IMPR)=72.731 E(VDW )=1776.822 E(ELEC)=-26718.024 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=81.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20397.314 E(kin)=434.373 temperature=25.308 | | Etotal =-20831.687 grad(E)=7.754 E(BOND)=769.692 E(ANGL)=317.009 | | E(DIHE)=2836.274 E(IMPR)=73.484 E(VDW )=1727.168 E(ELEC)=-26643.203 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=81.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.741 E(kin)=9.197 temperature=0.536 | | Etotal =12.699 grad(E)=0.274 E(BOND)=24.513 E(ANGL)=6.963 | | E(DIHE)=1.903 E(IMPR)=1.261 E(VDW )=34.039 E(ELEC)=50.535 | | E(HARM)=0.000 E(CDIH)=0.536 E(NCS )=0.000 E(NOE )=1.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20296.272 E(kin)=460.462 temperature=26.828 | | Etotal =-20756.734 grad(E)=8.174 E(BOND)=776.521 E(ANGL)=328.422 | | E(DIHE)=2837.584 E(IMPR)=76.099 E(VDW )=1661.926 E(ELEC)=-26525.212 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=81.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.412 E(kin)=35.650 temperature=2.077 | | Etotal =111.730 grad(E)=0.686 E(BOND)=27.624 E(ANGL)=19.448 | | E(DIHE)=2.773 E(IMPR)=4.566 E(VDW )=72.836 E(ELEC)=143.747 | | E(HARM)=0.000 E(CDIH)=0.619 E(NCS )=0.000 E(NOE )=2.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20414.457 E(kin)=435.291 temperature=25.362 | | Etotal =-20849.748 grad(E)=7.454 E(BOND)=783.413 E(ANGL)=300.219 | | E(DIHE)=2836.774 E(IMPR)=70.202 E(VDW )=1716.630 E(ELEC)=-26646.770 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=83.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20417.756 E(kin)=429.505 temperature=25.025 | | Etotal =-20847.262 grad(E)=7.672 E(BOND)=770.900 E(ANGL)=312.048 | | E(DIHE)=2835.361 E(IMPR)=73.114 E(VDW )=1758.434 E(ELEC)=-26684.050 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=80.907 | | 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)=4.047 E(kin)=6.853 temperature=0.399 | | Etotal =7.574 grad(E)=0.185 E(BOND)=22.626 E(ANGL)=6.344 | | E(DIHE)=1.304 E(IMPR)=1.869 E(VDW )=19.937 E(ELEC)=30.092 | | E(HARM)=0.000 E(CDIH)=0.451 E(NCS )=0.000 E(NOE )=1.655 | | 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)=-20336.767 E(kin)=450.143 temperature=26.227 | | Etotal =-20786.910 grad(E)=8.007 E(BOND)=774.648 E(ANGL)=322.964 | | E(DIHE)=2836.843 E(IMPR)=75.104 E(VDW )=1694.095 E(ELEC)=-26578.158 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=81.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.371 E(kin)=32.801 temperature=1.911 | | Etotal =100.810 grad(E)=0.618 E(BOND)=26.199 E(ANGL)=18.032 | | E(DIHE)=2.606 E(IMPR)=4.129 E(VDW )=75.756 E(ELEC)=140.299 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=1.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20385.407 E(kin)=416.309 temperature=24.256 | | Etotal =-20801.717 grad(E)=8.072 E(BOND)=803.269 E(ANGL)=318.466 | | E(DIHE)=2836.864 E(IMPR)=76.387 E(VDW )=1712.747 E(ELEC)=-26639.493 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=83.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20400.110 E(kin)=425.430 temperature=24.787 | | Etotal =-20825.540 grad(E)=7.758 E(BOND)=771.824 E(ANGL)=315.371 | | E(DIHE)=2834.794 E(IMPR)=75.038 E(VDW )=1705.395 E(ELEC)=-26615.205 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=80.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.262 E(kin)=4.387 temperature=0.256 | | Etotal =9.633 grad(E)=0.150 E(BOND)=23.070 E(ANGL)=5.187 | | E(DIHE)=1.607 E(IMPR)=3.308 E(VDW )=6.716 E(ELEC)=22.763 | | E(HARM)=0.000 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=1.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20352.603 E(kin)=443.965 temperature=25.867 | | Etotal =-20796.568 grad(E)=7.945 E(BOND)=773.942 E(ANGL)=321.066 | | E(DIHE)=2836.331 E(IMPR)=75.088 E(VDW )=1696.920 E(ELEC)=-26587.420 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=81.174 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.262 E(kin)=30.434 temperature=1.773 | | Etotal =89.023 grad(E)=0.551 E(BOND)=25.482 E(ANGL)=16.168 | | E(DIHE)=2.555 E(IMPR)=3.940 E(VDW )=65.874 E(ELEC)=123.085 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=1.925 | | 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] : 32.17078 -2.97431 16.46223 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20801.717 grad(E)=8.072 E(BOND)=803.269 E(ANGL)=318.466 | | E(DIHE)=2836.864 E(IMPR)=76.387 E(VDW )=1712.747 E(ELEC)=-26639.493 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=83.513 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20809.665 grad(E)=7.827 E(BOND)=799.286 E(ANGL)=315.212 | | E(DIHE)=2836.805 E(IMPR)=75.733 E(VDW )=1712.649 E(ELEC)=-26639.367 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=83.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20870.129 grad(E)=5.783 E(BOND)=767.764 E(ANGL)=291.021 | | E(DIHE)=2836.314 E(IMPR)=71.357 E(VDW )=1711.847 E(ELEC)=-26638.239 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=83.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20934.083 grad(E)=4.585 E(BOND)=722.703 E(ANGL)=270.778 | | E(DIHE)=2835.366 E(IMPR)=72.455 E(VDW )=1710.455 E(ELEC)=-26635.390 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=82.991 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20953.209 grad(E)=7.272 E(BOND)=694.026 E(ANGL)=263.806 | | E(DIHE)=2834.396 E(IMPR)=88.016 E(VDW )=1708.649 E(ELEC)=-26631.156 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=82.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20961.594 grad(E)=4.397 E(BOND)=701.757 E(ANGL)=265.555 | | E(DIHE)=2834.721 E(IMPR)=70.590 E(VDW )=1709.236 E(ELEC)=-26632.661 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=82.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-20994.608 grad(E)=2.449 E(BOND)=682.968 E(ANGL)=256.476 | | E(DIHE)=2834.242 E(IMPR)=65.047 E(VDW )=1707.338 E(ELEC)=-26629.446 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=82.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-20997.989 grad(E)=2.947 E(BOND)=679.515 E(ANGL)=254.541 | | E(DIHE)=2834.066 E(IMPR)=66.681 E(VDW )=1706.613 E(ELEC)=-26628.041 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=82.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21009.549 grad(E)=3.473 E(BOND)=672.555 E(ANGL)=251.502 | | E(DIHE)=2833.916 E(IMPR)=66.937 E(VDW )=1704.325 E(ELEC)=-26626.980 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=81.660 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21010.636 grad(E)=2.602 E(BOND)=673.602 E(ANGL)=251.818 | | E(DIHE)=2833.932 E(IMPR)=64.125 E(VDW )=1704.822 E(ELEC)=-26627.219 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=81.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21023.241 grad(E)=2.134 E(BOND)=667.923 E(ANGL)=249.390 | | E(DIHE)=2833.823 E(IMPR)=62.819 E(VDW )=1702.444 E(ELEC)=-26627.632 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=81.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21024.307 grad(E)=2.783 E(BOND)=666.561 E(ANGL)=248.954 | | E(DIHE)=2833.800 E(IMPR)=64.691 E(VDW )=1701.566 E(ELEC)=-26627.792 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=81.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21041.410 grad(E)=2.027 E(BOND)=662.171 E(ANGL)=246.299 | | E(DIHE)=2833.661 E(IMPR)=61.765 E(VDW )=1697.454 E(ELEC)=-26630.350 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=81.137 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21042.559 grad(E)=2.539 E(BOND)=662.004 E(ANGL)=246.207 | | E(DIHE)=2833.645 E(IMPR)=63.098 E(VDW )=1696.179 E(ELEC)=-26631.202 | | E(HARM)=0.000 E(CDIH)=6.443 E(NCS )=0.000 E(NOE )=81.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21053.229 grad(E)=3.254 E(BOND)=661.329 E(ANGL)=243.583 | | E(DIHE)=2833.583 E(IMPR)=66.996 E(VDW )=1691.339 E(ELEC)=-26637.340 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=80.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-21054.263 grad(E)=2.442 E(BOND)=660.815 E(ANGL)=243.767 | | E(DIHE)=2833.584 E(IMPR)=63.832 E(VDW )=1692.382 E(ELEC)=-26635.940 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=80.980 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21068.920 grad(E)=1.794 E(BOND)=661.574 E(ANGL)=241.109 | | E(DIHE)=2833.590 E(IMPR)=61.362 E(VDW )=1688.834 E(ELEC)=-26642.747 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=80.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21071.031 grad(E)=2.434 E(BOND)=663.838 E(ANGL)=240.752 | | E(DIHE)=2833.638 E(IMPR)=62.659 E(VDW )=1687.084 E(ELEC)=-26646.471 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=80.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21090.259 grad(E)=2.116 E(BOND)=666.956 E(ANGL)=239.523 | | E(DIHE)=2832.868 E(IMPR)=62.093 E(VDW )=1682.613 E(ELEC)=-26661.723 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=80.860 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21090.724 grad(E)=2.460 E(BOND)=668.491 E(ANGL)=240.020 | | E(DIHE)=2832.752 E(IMPR)=63.106 E(VDW )=1681.941 E(ELEC)=-26664.484 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=80.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21092.541 grad(E)=5.474 E(BOND)=677.235 E(ANGL)=241.363 | | E(DIHE)=2832.306 E(IMPR)=75.010 E(VDW )=1678.523 E(ELEC)=-26683.878 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=80.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21101.045 grad(E)=2.621 E(BOND)=671.185 E(ANGL)=239.909 | | E(DIHE)=2832.484 E(IMPR)=63.015 E(VDW )=1679.898 E(ELEC)=-26674.661 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=80.739 | | 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 =-21111.079 grad(E)=1.763 E(BOND)=674.911 E(ANGL)=239.491 | | E(DIHE)=2832.392 E(IMPR)=61.151 E(VDW )=1678.367 E(ELEC)=-26684.006 | | E(HARM)=0.000 E(CDIH)=6.061 E(NCS )=0.000 E(NOE )=80.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21111.087 grad(E)=1.714 E(BOND)=674.732 E(ANGL)=239.463 | | E(DIHE)=2832.393 E(IMPR)=61.052 E(VDW )=1678.401 E(ELEC)=-26683.753 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=80.558 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21116.956 grad(E)=1.281 E(BOND)=674.338 E(ANGL)=238.333 | | E(DIHE)=2832.439 E(IMPR)=59.825 E(VDW )=1677.863 E(ELEC)=-26686.154 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=80.413 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21117.866 grad(E)=1.762 E(BOND)=674.740 E(ANGL)=238.069 | | E(DIHE)=2832.480 E(IMPR)=60.495 E(VDW )=1677.608 E(ELEC)=-26687.540 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=80.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21123.274 grad(E)=2.458 E(BOND)=673.603 E(ANGL)=236.576 | | E(DIHE)=2832.764 E(IMPR)=61.578 E(VDW )=1676.712 E(ELEC)=-26690.617 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=80.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21123.504 grad(E)=2.023 E(BOND)=673.609 E(ANGL)=236.708 | | E(DIHE)=2832.713 E(IMPR)=60.595 E(VDW )=1676.839 E(ELEC)=-26690.101 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=80.114 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21131.529 grad(E)=1.299 E(BOND)=671.929 E(ANGL)=235.765 | | E(DIHE)=2832.820 E(IMPR)=58.792 E(VDW )=1676.038 E(ELEC)=-26692.949 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=79.927 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21133.280 grad(E)=1.694 E(BOND)=671.832 E(ANGL)=235.907 | | E(DIHE)=2832.930 E(IMPR)=59.386 E(VDW )=1675.614 E(ELEC)=-26695.033 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=79.806 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21141.720 grad(E)=1.246 E(BOND)=669.548 E(ANGL)=235.735 | | E(DIHE)=2832.950 E(IMPR)=58.516 E(VDW )=1675.082 E(ELEC)=-26699.368 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=79.753 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21142.194 grad(E)=1.538 E(BOND)=669.622 E(ANGL)=236.070 | | E(DIHE)=2832.971 E(IMPR)=59.032 E(VDW )=1675.002 E(ELEC)=-26700.664 | | E(HARM)=0.000 E(CDIH)=6.026 E(NCS )=0.000 E(NOE )=79.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21142.785 grad(E)=3.532 E(BOND)=668.143 E(ANGL)=236.012 | | E(DIHE)=2833.076 E(IMPR)=63.575 E(VDW )=1675.225 E(ELEC)=-26704.499 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=79.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-21146.020 grad(E)=1.687 E(BOND)=668.282 E(ANGL)=235.673 | | E(DIHE)=2833.015 E(IMPR)=58.911 E(VDW )=1675.056 E(ELEC)=-26702.666 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=79.823 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21150.759 grad(E)=1.125 E(BOND)=666.991 E(ANGL)=235.016 | | E(DIHE)=2833.006 E(IMPR)=57.874 E(VDW )=1675.279 E(ELEC)=-26704.713 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=79.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21151.045 grad(E)=1.381 E(BOND)=666.879 E(ANGL)=235.007 | | E(DIHE)=2833.010 E(IMPR)=58.204 E(VDW )=1675.378 E(ELEC)=-26705.353 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=80.034 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21156.245 grad(E)=1.089 E(BOND)=665.838 E(ANGL)=234.031 | | E(DIHE)=2832.815 E(IMPR)=57.702 E(VDW )=1675.734 E(ELEC)=-26708.425 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=80.250 | | 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21158.496 grad(E)=1.731 E(BOND)=665.953 E(ANGL)=233.689 | | E(DIHE)=2832.621 E(IMPR)=58.666 E(VDW )=1676.331 E(ELEC)=-26712.154 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=80.527 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21160.731 grad(E)=2.955 E(BOND)=668.288 E(ANGL)=233.833 | | E(DIHE)=2832.396 E(IMPR)=62.032 E(VDW )=1677.938 E(ELEC)=-26721.943 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=80.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21162.877 grad(E)=1.584 E(BOND)=666.919 E(ANGL)=233.386 | | E(DIHE)=2832.474 E(IMPR)=58.496 E(VDW )=1677.202 E(ELEC)=-26717.925 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=80.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21167.936 grad(E)=1.049 E(BOND)=667.764 E(ANGL)=232.938 | | E(DIHE)=2832.336 E(IMPR)=58.082 E(VDW )=1678.253 E(ELEC)=-26723.907 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=80.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21168.852 grad(E)=1.382 E(BOND)=668.963 E(ANGL)=233.096 | | E(DIHE)=2832.279 E(IMPR)=58.883 E(VDW )=1679.012 E(ELEC)=-26727.734 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=80.994 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21174.392 grad(E)=1.062 E(BOND)=669.904 E(ANGL)=232.231 | | E(DIHE)=2832.219 E(IMPR)=58.514 E(VDW )=1680.818 E(ELEC)=-26734.812 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=81.030 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21174.644 grad(E)=1.293 E(BOND)=670.517 E(ANGL)=232.215 | | E(DIHE)=2832.229 E(IMPR)=58.960 E(VDW )=1681.340 E(ELEC)=-26736.674 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=81.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0004 ----------------------- | Etotal =-21179.922 grad(E)=1.211 E(BOND)=671.918 E(ANGL)=231.298 | | E(DIHE)=2831.989 E(IMPR)=57.983 E(VDW )=1683.785 E(ELEC)=-26743.595 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=80.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21179.933 grad(E)=1.267 E(BOND)=672.063 E(ANGL)=231.303 | | E(DIHE)=2831.982 E(IMPR)=58.028 E(VDW )=1683.908 E(ELEC)=-26743.918 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=80.901 | | 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= 47 ------ stepsize= 0.0004 ----------------------- | Etotal =-21180.845 grad(E)=2.746 E(BOND)=673.937 E(ANGL)=231.483 | | E(DIHE)=2831.765 E(IMPR)=60.858 E(VDW )=1686.556 E(ELEC)=-26751.584 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=80.576 | | 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= 48 ------ stepsize= -0.0002 ----------------------- | Etotal =-21182.722 grad(E)=1.398 E(BOND)=672.710 E(ANGL)=231.170 | | E(DIHE)=2831.852 E(IMPR)=57.995 E(VDW )=1685.318 E(ELEC)=-26748.139 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=80.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21186.061 grad(E)=1.016 E(BOND)=673.200 E(ANGL)=231.126 | | E(DIHE)=2831.754 E(IMPR)=57.424 E(VDW )=1686.782 E(ELEC)=-26752.391 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=80.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21186.196 grad(E)=1.219 E(BOND)=673.496 E(ANGL)=231.226 | | E(DIHE)=2831.738 E(IMPR)=57.643 E(VDW )=1687.159 E(ELEC)=-26753.433 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=80.453 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21189.604 grad(E)=1.071 E(BOND)=672.718 E(ANGL)=230.708 | | E(DIHE)=2831.714 E(IMPR)=57.197 E(VDW )=1688.704 E(ELEC)=-26756.566 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=80.311 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-21189.928 grad(E)=1.428 E(BOND)=672.627 E(ANGL)=230.665 | | E(DIHE)=2831.713 E(IMPR)=57.643 E(VDW )=1689.380 E(ELEC)=-26757.866 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=80.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21193.475 grad(E)=1.298 E(BOND)=671.260 E(ANGL)=230.119 | | E(DIHE)=2831.758 E(IMPR)=57.145 E(VDW )=1691.581 E(ELEC)=-26761.296 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=80.159 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21193.483 grad(E)=1.235 E(BOND)=671.284 E(ANGL)=230.118 | | E(DIHE)=2831.755 E(IMPR)=57.069 E(VDW )=1691.474 E(ELEC)=-26761.137 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=80.163 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21196.417 grad(E)=1.019 E(BOND)=669.505 E(ANGL)=229.793 | | E(DIHE)=2831.561 E(IMPR)=56.684 E(VDW )=1692.983 E(ELEC)=-26762.725 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=80.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21196.452 grad(E)=1.133 E(BOND)=669.363 E(ANGL)=229.801 | | E(DIHE)=2831.541 E(IMPR)=56.821 E(VDW )=1693.175 E(ELEC)=-26762.918 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=80.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21198.655 grad(E)=1.179 E(BOND)=667.935 E(ANGL)=229.867 | | E(DIHE)=2831.364 E(IMPR)=56.602 E(VDW )=1694.582 E(ELEC)=-26764.524 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=80.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21198.687 grad(E)=1.046 E(BOND)=668.030 E(ANGL)=229.824 | | E(DIHE)=2831.382 E(IMPR)=56.462 E(VDW )=1694.427 E(ELEC)=-26764.353 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=80.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21201.023 grad(E)=0.782 E(BOND)=667.418 E(ANGL)=229.882 | | E(DIHE)=2831.313 E(IMPR)=56.007 E(VDW )=1695.524 E(ELEC)=-26766.609 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=80.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21201.146 grad(E)=0.962 E(BOND)=667.379 E(ANGL)=229.995 | | E(DIHE)=2831.301 E(IMPR)=56.165 E(VDW )=1695.853 E(ELEC)=-26767.257 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=80.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21203.497 grad(E)=1.113 E(BOND)=667.421 E(ANGL)=230.025 | | E(DIHE)=2831.468 E(IMPR)=55.839 E(VDW )=1697.054 E(ELEC)=-26770.813 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=79.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-21203.540 grad(E)=1.277 E(BOND)=667.502 E(ANGL)=230.082 | | E(DIHE)=2831.496 E(IMPR)=55.968 E(VDW )=1697.249 E(ELEC)=-26771.365 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=79.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21205.788 grad(E)=1.092 E(BOND)=668.207 E(ANGL)=230.235 | | E(DIHE)=2831.664 E(IMPR)=55.389 E(VDW )=1698.687 E(ELEC)=-26775.535 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=79.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21205.797 grad(E)=1.026 E(BOND)=668.142 E(ANGL)=230.209 | | E(DIHE)=2831.654 E(IMPR)=55.332 E(VDW )=1698.601 E(ELEC)=-26775.296 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=79.967 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21208.051 grad(E)=0.693 E(BOND)=668.135 E(ANGL)=229.798 | | E(DIHE)=2831.525 E(IMPR)=55.118 E(VDW )=1699.503 E(ELEC)=-26777.530 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=79.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21209.035 grad(E)=0.886 E(BOND)=668.766 E(ANGL)=229.731 | | E(DIHE)=2831.386 E(IMPR)=55.403 E(VDW )=1700.669 E(ELEC)=-26780.252 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=79.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0004 ----------------------- | Etotal =-21210.940 grad(E)=1.358 E(BOND)=669.845 E(ANGL)=229.020 | | E(DIHE)=2831.356 E(IMPR)=56.027 E(VDW )=1702.460 E(ELEC)=-26784.897 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=79.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21211.031 grad(E)=1.108 E(BOND)=669.547 E(ANGL)=229.085 | | E(DIHE)=2831.357 E(IMPR)=55.682 E(VDW )=1702.135 E(ELEC)=-26784.082 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=79.743 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21212.946 grad(E)=0.949 E(BOND)=671.086 E(ANGL)=228.625 | | E(DIHE)=2831.465 E(IMPR)=55.317 E(VDW )=1703.734 E(ELEC)=-26788.479 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=79.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21212.949 grad(E)=0.912 E(BOND)=671.009 E(ANGL)=228.632 | | E(DIHE)=2831.461 E(IMPR)=55.286 E(VDW )=1703.670 E(ELEC)=-26788.309 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=79.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21214.874 grad(E)=0.636 E(BOND)=671.460 E(ANGL)=228.372 | | E(DIHE)=2831.437 E(IMPR)=55.086 E(VDW )=1704.790 E(ELEC)=-26791.229 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=79.606 | | 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-21215.465 grad(E)=0.887 E(BOND)=672.272 E(ANGL)=228.395 | | E(DIHE)=2831.441 E(IMPR)=55.361 E(VDW )=1705.881 E(ELEC)=-26793.965 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=79.578 | | 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= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-21217.051 grad(E)=1.439 E(BOND)=672.218 E(ANGL)=228.558 | | E(DIHE)=2831.218 E(IMPR)=55.924 E(VDW )=1707.972 E(ELEC)=-26798.001 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=79.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21217.252 grad(E)=1.054 E(BOND)=672.104 E(ANGL)=228.433 | | E(DIHE)=2831.265 E(IMPR)=55.427 E(VDW )=1707.432 E(ELEC)=-26796.990 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=79.578 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21218.719 grad(E)=1.069 E(BOND)=671.532 E(ANGL)=228.468 | | E(DIHE)=2831.108 E(IMPR)=55.416 E(VDW )=1709.028 E(ELEC)=-26799.389 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=79.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21218.768 grad(E)=0.893 E(BOND)=671.572 E(ANGL)=228.431 | | E(DIHE)=2831.130 E(IMPR)=55.237 E(VDW )=1708.780 E(ELEC)=-26799.026 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=79.607 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21220.396 grad(E)=0.592 E(BOND)=670.851 E(ANGL)=228.215 | | E(DIHE)=2831.045 E(IMPR)=54.857 E(VDW )=1709.782 E(ELEC)=-26800.361 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=79.662 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-21220.934 grad(E)=0.776 E(BOND)=670.482 E(ANGL)=228.222 | | E(DIHE)=2830.990 E(IMPR)=54.896 E(VDW )=1710.810 E(ELEC)=-26801.678 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=79.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21222.925 grad(E)=0.641 E(BOND)=670.038 E(ANGL)=228.501 | | E(DIHE)=2830.765 E(IMPR)=54.882 E(VDW )=1712.604 E(ELEC)=-26805.001 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=79.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-21223.027 grad(E)=0.789 E(BOND)=670.079 E(ANGL)=228.691 | | E(DIHE)=2830.708 E(IMPR)=55.021 E(VDW )=1713.125 E(ELEC)=-26805.934 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=79.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0004 ----------------------- | Etotal =-21223.663 grad(E)=1.641 E(BOND)=669.995 E(ANGL)=228.995 | | E(DIHE)=2830.358 E(IMPR)=56.480 E(VDW )=1715.758 E(ELEC)=-26810.508 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=79.927 | | 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= 82 ------ stepsize= -0.0002 ----------------------- | Etotal =-21224.263 grad(E)=0.911 E(BOND)=669.880 E(ANGL)=228.770 | | E(DIHE)=2830.499 E(IMPR)=55.300 E(VDW )=1714.659 E(ELEC)=-26808.633 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=79.905 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21225.721 grad(E)=0.648 E(BOND)=669.684 E(ANGL)=228.649 | | E(DIHE)=2830.295 E(IMPR)=55.174 E(VDW )=1716.310 E(ELEC)=-26811.116 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=79.886 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21225.770 grad(E)=0.765 E(BOND)=669.714 E(ANGL)=228.670 | | E(DIHE)=2830.253 E(IMPR)=55.281 E(VDW )=1716.677 E(ELEC)=-26811.657 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=79.883 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21227.195 grad(E)=0.654 E(BOND)=669.336 E(ANGL)=228.225 | | E(DIHE)=2830.313 E(IMPR)=55.072 E(VDW )=1718.223 E(ELEC)=-26813.661 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=79.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21227.384 grad(E)=0.911 E(BOND)=669.268 E(ANGL)=228.078 | | E(DIHE)=2830.348 E(IMPR)=55.274 E(VDW )=1719.045 E(ELEC)=-26814.703 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=79.837 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21228.736 grad(E)=1.001 E(BOND)=669.666 E(ANGL)=227.732 | | E(DIHE)=2830.451 E(IMPR)=55.427 E(VDW )=1721.476 E(ELEC)=-26818.746 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=79.820 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21228.773 grad(E)=0.852 E(BOND)=669.567 E(ANGL)=227.749 | | E(DIHE)=2830.435 E(IMPR)=55.266 E(VDW )=1721.130 E(ELEC)=-26818.181 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=79.822 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21230.130 grad(E)=0.740 E(BOND)=670.305 E(ANGL)=227.852 | | E(DIHE)=2830.318 E(IMPR)=55.207 E(VDW )=1723.014 E(ELEC)=-26822.063 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=79.823 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21230.148 grad(E)=0.826 E(BOND)=670.428 E(ANGL)=227.886 | | E(DIHE)=2830.304 E(IMPR)=55.295 E(VDW )=1723.255 E(ELEC)=-26822.550 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=79.823 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21231.352 grad(E)=0.833 E(BOND)=671.450 E(ANGL)=228.192 | | E(DIHE)=2830.086 E(IMPR)=55.220 E(VDW )=1725.307 E(ELEC)=-26826.898 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=79.828 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21231.357 grad(E)=0.780 E(BOND)=671.369 E(ANGL)=228.162 | | E(DIHE)=2830.099 E(IMPR)=55.175 E(VDW )=1725.177 E(ELEC)=-26826.627 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=79.828 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21232.666 grad(E)=0.557 E(BOND)=671.980 E(ANGL)=228.196 | | E(DIHE)=2829.877 E(IMPR)=54.940 E(VDW )=1726.892 E(ELEC)=-26829.921 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=79.829 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21232.731 grad(E)=0.678 E(BOND)=672.228 E(ANGL)=228.252 | | E(DIHE)=2829.818 E(IMPR)=55.030 E(VDW )=1727.374 E(ELEC)=-26830.831 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=79.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21234.129 grad(E)=0.561 E(BOND)=672.314 E(ANGL)=227.814 | | E(DIHE)=2829.711 E(IMPR)=55.031 E(VDW )=1728.942 E(ELEC)=-26833.297 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=79.835 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21234.321 grad(E)=0.777 E(BOND)=672.542 E(ANGL)=227.708 | | E(DIHE)=2829.660 E(IMPR)=55.228 E(VDW )=1729.787 E(ELEC)=-26834.597 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=79.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21234.723 grad(E)=1.591 E(BOND)=673.105 E(ANGL)=227.303 | | E(DIHE)=2829.565 E(IMPR)=56.384 E(VDW )=1732.265 E(ELEC)=-26838.690 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=79.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21235.230 grad(E)=0.848 E(BOND)=672.778 E(ANGL)=227.415 | | E(DIHE)=2829.603 E(IMPR)=55.378 E(VDW )=1731.194 E(ELEC)=-26836.944 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=79.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-21236.520 grad(E)=0.524 E(BOND)=672.969 E(ANGL)=227.235 | | E(DIHE)=2829.569 E(IMPR)=55.204 E(VDW )=1732.636 E(ELEC)=-26839.520 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=79.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21236.794 grad(E)=0.664 E(BOND)=673.315 E(ANGL)=227.243 | | E(DIHE)=2829.550 E(IMPR)=55.341 E(VDW )=1733.694 E(ELEC)=-26841.368 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=79.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21238.063 grad(E)=0.498 E(BOND)=673.184 E(ANGL)=227.206 | | E(DIHE)=2829.658 E(IMPR)=55.129 E(VDW )=1735.276 E(ELEC)=-26844.052 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=79.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21238.214 grad(E)=0.663 E(BOND)=673.260 E(ANGL)=227.278 | | E(DIHE)=2829.720 E(IMPR)=55.227 E(VDW )=1736.054 E(ELEC)=-26845.347 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=79.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-21239.275 grad(E)=0.928 E(BOND)=672.603 E(ANGL)=227.228 | | E(DIHE)=2829.954 E(IMPR)=55.357 E(VDW )=1738.445 E(ELEC)=-26848.399 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=80.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21239.346 grad(E)=0.731 E(BOND)=672.664 E(ANGL)=227.191 | | E(DIHE)=2829.904 E(IMPR)=55.180 E(VDW )=1737.959 E(ELEC)=-26847.789 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=80.005 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21240.116 grad(E)=0.998 E(BOND)=671.933 E(ANGL)=227.066 | | E(DIHE)=2830.066 E(IMPR)=55.484 E(VDW )=1739.920 E(ELEC)=-26850.020 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=80.006 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21240.205 grad(E)=0.735 E(BOND)=672.068 E(ANGL)=227.065 | | E(DIHE)=2830.025 E(IMPR)=55.218 E(VDW )=1739.439 E(ELEC)=-26849.479 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=80.005 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21241.354 grad(E)=0.495 E(BOND)=671.602 E(ANGL)=226.931 | | E(DIHE)=2830.105 E(IMPR)=55.039 E(VDW )=1740.981 E(ELEC)=-26851.430 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=79.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21241.502 grad(E)=0.646 E(BOND)=671.499 E(ANGL)=226.952 | | E(DIHE)=2830.152 E(IMPR)=55.133 E(VDW )=1741.781 E(ELEC)=-26852.424 | | E(HARM)=0.000 E(CDIH)=5.425 E(NCS )=0.000 E(NOE )=79.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21242.511 grad(E)=0.820 E(BOND)=671.822 E(ANGL)=227.128 | | E(DIHE)=2830.235 E(IMPR)=55.139 E(VDW )=1743.563 E(ELEC)=-26855.861 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=79.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21242.511 grad(E)=0.824 E(BOND)=671.824 E(ANGL)=227.129 | | E(DIHE)=2830.236 E(IMPR)=55.142 E(VDW )=1743.571 E(ELEC)=-26855.876 | | E(HARM)=0.000 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=79.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21243.454 grad(E)=0.683 E(BOND)=672.659 E(ANGL)=227.500 | | E(DIHE)=2830.272 E(IMPR)=54.955 E(VDW )=1745.306 E(ELEC)=-26859.626 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=79.953 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21243.458 grad(E)=0.640 E(BOND)=672.595 E(ANGL)=227.469 | | E(DIHE)=2830.270 E(IMPR)=54.929 E(VDW )=1745.200 E(ELEC)=-26859.399 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=79.954 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21244.324 grad(E)=0.474 E(BOND)=672.875 E(ANGL)=227.438 | | E(DIHE)=2830.200 E(IMPR)=54.905 E(VDW )=1746.117 E(ELEC)=-26861.219 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=79.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-21244.634 grad(E)=0.701 E(BOND)=673.340 E(ANGL)=227.517 | | E(DIHE)=2830.132 E(IMPR)=55.162 E(VDW )=1747.100 E(ELEC)=-26863.130 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=79.866 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21245.467 grad(E)=0.859 E(BOND)=673.919 E(ANGL)=227.491 | | E(DIHE)=2830.052 E(IMPR)=55.245 E(VDW )=1748.897 E(ELEC)=-26866.167 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=79.743 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21245.544 grad(E)=0.646 E(BOND)=673.739 E(ANGL)=227.461 | | E(DIHE)=2830.069 E(IMPR)=55.059 E(VDW )=1748.486 E(ELEC)=-26865.484 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=79.770 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21246.582 grad(E)=0.465 E(BOND)=673.996 E(ANGL)=227.342 | | E(DIHE)=2830.064 E(IMPR)=54.902 E(VDW )=1749.559 E(ELEC)=-26867.560 | | E(HARM)=0.000 E(CDIH)=5.420 E(NCS )=0.000 E(NOE )=79.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-21246.726 grad(E)=0.624 E(BOND)=674.262 E(ANGL)=227.357 | | E(DIHE)=2830.066 E(IMPR)=54.997 E(VDW )=1750.147 E(ELEC)=-26868.670 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=79.655 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21247.752 grad(E)=0.744 E(BOND)=674.923 E(ANGL)=227.756 | | E(DIHE)=2829.917 E(IMPR)=55.063 E(VDW )=1751.608 E(ELEC)=-26872.041 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=79.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21247.757 grad(E)=0.693 E(BOND)=674.861 E(ANGL)=227.718 | | E(DIHE)=2829.927 E(IMPR)=55.020 E(VDW )=1751.509 E(ELEC)=-26871.817 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=79.597 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21248.426 grad(E)=0.964 E(BOND)=675.290 E(ANGL)=228.136 | | E(DIHE)=2829.841 E(IMPR)=55.274 E(VDW )=1752.833 E(ELEC)=-26874.716 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=79.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21248.520 grad(E)=0.690 E(BOND)=675.134 E(ANGL)=227.998 | | E(DIHE)=2829.862 E(IMPR)=55.024 E(VDW )=1752.483 E(ELEC)=-26873.964 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=79.565 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21249.514 grad(E)=0.475 E(BOND)=674.942 E(ANGL)=228.038 | | E(DIHE)=2829.880 E(IMPR)=54.890 E(VDW )=1753.427 E(ELEC)=-26875.582 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=79.525 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21249.622 grad(E)=0.616 E(BOND)=674.951 E(ANGL)=228.120 | | E(DIHE)=2829.892 E(IMPR)=54.992 E(VDW )=1753.865 E(ELEC)=-26876.313 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=79.508 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21250.423 grad(E)=0.792 E(BOND)=674.009 E(ANGL)=227.874 | | E(DIHE)=2829.889 E(IMPR)=55.194 E(VDW )=1754.978 E(ELEC)=-26877.253 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=79.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-21250.430 grad(E)=0.726 E(BOND)=674.070 E(ANGL)=227.884 | | E(DIHE)=2829.888 E(IMPR)=55.135 E(VDW )=1754.886 E(ELEC)=-26877.177 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=79.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21251.177 grad(E)=0.585 E(BOND)=673.390 E(ANGL)=227.677 | | E(DIHE)=2829.835 E(IMPR)=55.170 E(VDW )=1755.910 E(ELEC)=-26878.009 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=79.359 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-21251.181 grad(E)=0.542 E(BOND)=673.425 E(ANGL)=227.683 | | E(DIHE)=2829.839 E(IMPR)=55.134 E(VDW )=1755.838 E(ELEC)=-26877.951 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=79.364 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21251.845 grad(E)=0.389 E(BOND)=673.311 E(ANGL)=227.686 | | E(DIHE)=2829.751 E(IMPR)=55.108 E(VDW )=1756.346 E(ELEC)=-26878.809 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=79.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21252.172 grad(E)=0.547 E(BOND)=673.338 E(ANGL)=227.821 | | E(DIHE)=2829.639 E(IMPR)=55.293 E(VDW )=1757.047 E(ELEC)=-26879.962 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=79.283 | | 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= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-21252.961 grad(E)=0.797 E(BOND)=673.689 E(ANGL)=228.076 | | E(DIHE)=2829.671 E(IMPR)=55.196 E(VDW )=1758.245 E(ELEC)=-26882.564 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=79.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21252.996 grad(E)=0.655 E(BOND)=673.587 E(ANGL)=228.005 | | E(DIHE)=2829.663 E(IMPR)=55.125 E(VDW )=1758.039 E(ELEC)=-26882.124 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=79.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21253.569 grad(E)=0.831 E(BOND)=673.871 E(ANGL)=227.979 | | E(DIHE)=2829.786 E(IMPR)=54.942 E(VDW )=1759.021 E(ELEC)=-26884.029 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=79.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21253.627 grad(E)=0.620 E(BOND)=673.772 E(ANGL)=227.964 | | E(DIHE)=2829.757 E(IMPR)=54.854 E(VDW )=1758.789 E(ELEC)=-26883.587 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=79.317 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21254.401 grad(E)=0.437 E(BOND)=673.710 E(ANGL)=227.757 | | E(DIHE)=2829.753 E(IMPR)=54.686 E(VDW )=1759.459 E(ELEC)=-26884.657 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=79.369 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21254.513 grad(E)=0.586 E(BOND)=673.759 E(ANGL)=227.699 | | E(DIHE)=2829.756 E(IMPR)=54.750 E(VDW )=1759.836 E(ELEC)=-26885.246 | | E(HARM)=0.000 E(CDIH)=5.535 E(NCS )=0.000 E(NOE )=79.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21255.252 grad(E)=0.691 E(BOND)=673.961 E(ANGL)=227.692 | | E(DIHE)=2829.760 E(IMPR)=54.860 E(VDW )=1760.737 E(ELEC)=-26887.183 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=79.473 | | 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= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21255.255 grad(E)=0.652 E(BOND)=673.940 E(ANGL)=227.687 | | E(DIHE)=2829.759 E(IMPR)=54.828 E(VDW )=1760.686 E(ELEC)=-26887.076 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=79.469 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21255.927 grad(E)=0.609 E(BOND)=674.374 E(ANGL)=227.868 | | E(DIHE)=2829.832 E(IMPR)=54.742 E(VDW )=1761.602 E(ELEC)=-26889.265 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=79.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21255.933 grad(E)=0.555 E(BOND)=674.325 E(ANGL)=227.845 | | E(DIHE)=2829.825 E(IMPR)=54.709 E(VDW )=1761.523 E(ELEC)=-26889.080 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=79.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21256.609 grad(E)=0.410 E(BOND)=674.597 E(ANGL)=227.838 | | E(DIHE)=2829.791 E(IMPR)=54.641 E(VDW )=1762.198 E(ELEC)=-26890.655 | | E(HARM)=0.000 E(CDIH)=5.429 E(NCS )=0.000 E(NOE )=79.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21256.721 grad(E)=0.565 E(BOND)=674.845 E(ANGL)=227.887 | | E(DIHE)=2829.772 E(IMPR)=54.742 E(VDW )=1762.614 E(ELEC)=-26891.608 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=79.571 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21257.265 grad(E)=0.744 E(BOND)=675.157 E(ANGL)=227.782 | | E(DIHE)=2829.760 E(IMPR)=54.980 E(VDW )=1763.732 E(ELEC)=-26893.762 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=79.604 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21257.323 grad(E)=0.553 E(BOND)=675.048 E(ANGL)=227.784 | | E(DIHE)=2829.762 E(IMPR)=54.803 E(VDW )=1763.464 E(ELEC)=-26893.254 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=79.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21258.069 grad(E)=0.400 E(BOND)=674.923 E(ANGL)=227.738 | | E(DIHE)=2829.730 E(IMPR)=54.594 E(VDW )=1764.237 E(ELEC)=-26894.338 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=79.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21258.139 grad(E)=0.516 E(BOND)=674.944 E(ANGL)=227.766 | | E(DIHE)=2829.719 E(IMPR)=54.610 E(VDW )=1764.559 E(ELEC)=-26894.781 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=79.601 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-21258.770 grad(E)=0.754 E(BOND)=674.786 E(ANGL)=228.010 | | E(DIHE)=2829.573 E(IMPR)=54.571 E(VDW )=1765.472 E(ELEC)=-26896.134 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=79.569 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21258.778 grad(E)=0.679 E(BOND)=674.786 E(ANGL)=227.976 | | E(DIHE)=2829.587 E(IMPR)=54.535 E(VDW )=1765.382 E(ELEC)=-26896.002 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=79.572 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21259.371 grad(E)=0.517 E(BOND)=674.773 E(ANGL)=228.344 | | E(DIHE)=2829.482 E(IMPR)=54.268 E(VDW )=1766.207 E(ELEC)=-26897.351 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=79.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21259.374 grad(E)=0.481 E(BOND)=674.764 E(ANGL)=228.313 | | E(DIHE)=2829.489 E(IMPR)=54.260 E(VDW )=1766.152 E(ELEC)=-26897.261 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=79.531 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21259.861 grad(E)=0.349 E(BOND)=674.605 E(ANGL)=228.358 | | E(DIHE)=2829.505 E(IMPR)=54.192 E(VDW )=1766.539 E(ELEC)=-26897.953 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=79.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0003 ----------------------- | Etotal =-21260.179 grad(E)=0.467 E(BOND)=674.524 E(ANGL)=228.551 | | E(DIHE)=2829.536 E(IMPR)=54.240 E(VDW )=1767.206 E(ELEC)=-26899.118 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=79.459 | | 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= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-21260.883 grad(E)=0.551 E(BOND)=674.160 E(ANGL)=228.314 | | E(DIHE)=2829.683 E(IMPR)=54.334 E(VDW )=1768.074 E(ELEC)=-26900.318 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=79.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21260.886 grad(E)=0.515 E(BOND)=674.170 E(ANGL)=228.321 | | E(DIHE)=2829.673 E(IMPR)=54.304 E(VDW )=1768.016 E(ELEC)=-26900.240 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=79.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21261.270 grad(E)=0.862 E(BOND)=673.933 E(ANGL)=228.117 | | E(DIHE)=2829.733 E(IMPR)=54.589 E(VDW )=1768.742 E(ELEC)=-26901.249 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=79.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-21261.371 grad(E)=0.570 E(BOND)=673.967 E(ANGL)=228.152 | | E(DIHE)=2829.713 E(IMPR)=54.355 E(VDW )=1768.511 E(ELEC)=-26900.934 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=79.449 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21261.940 grad(E)=0.404 E(BOND)=673.878 E(ANGL)=228.099 | | E(DIHE)=2829.761 E(IMPR)=54.263 E(VDW )=1769.006 E(ELEC)=-26901.805 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=79.462 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21261.958 grad(E)=0.474 E(BOND)=673.883 E(ANGL)=228.104 | | E(DIHE)=2829.772 E(IMPR)=54.302 E(VDW )=1769.112 E(ELEC)=-26901.987 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=79.465 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21262.491 grad(E)=0.409 E(BOND)=674.013 E(ANGL)=228.182 | | E(DIHE)=2829.882 E(IMPR)=54.242 E(VDW )=1769.503 E(ELEC)=-26903.153 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=79.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21262.554 grad(E)=0.560 E(BOND)=674.130 E(ANGL)=228.256 | | E(DIHE)=2829.936 E(IMPR)=54.306 E(VDW )=1769.695 E(ELEC)=-26903.714 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=79.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21262.879 grad(E)=0.750 E(BOND)=674.695 E(ANGL)=228.411 | | E(DIHE)=2830.061 E(IMPR)=54.371 E(VDW )=1770.255 E(ELEC)=-26905.498 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=79.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21262.964 grad(E)=0.487 E(BOND)=674.489 E(ANGL)=228.344 | | E(DIHE)=2830.021 E(IMPR)=54.217 E(VDW )=1770.078 E(ELEC)=-26904.942 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=79.429 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21263.438 grad(E)=0.345 E(BOND)=674.720 E(ANGL)=228.236 | | E(DIHE)=2830.029 E(IMPR)=54.146 E(VDW )=1770.339 E(ELEC)=-26905.717 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=79.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-21263.620 grad(E)=0.486 E(BOND)=675.087 E(ANGL)=228.186 | | E(DIHE)=2830.040 E(IMPR)=54.204 E(VDW )=1770.636 E(ELEC)=-26906.575 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=79.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21264.143 grad(E)=0.625 E(BOND)=675.369 E(ANGL)=227.934 | | E(DIHE)=2830.041 E(IMPR)=54.422 E(VDW )=1771.137 E(ELEC)=-26907.772 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=79.319 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21264.164 grad(E)=0.518 E(BOND)=675.301 E(ANGL)=227.961 | | E(DIHE)=2830.040 E(IMPR)=54.321 E(VDW )=1771.053 E(ELEC)=-26907.577 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=79.327 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21264.717 grad(E)=0.455 E(BOND)=675.306 E(ANGL)=227.829 | | E(DIHE)=2830.125 E(IMPR)=54.251 E(VDW )=1771.489 E(ELEC)=-26908.410 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=79.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21264.717 grad(E)=0.464 E(BOND)=675.308 E(ANGL)=227.828 | | E(DIHE)=2830.126 E(IMPR)=54.255 E(VDW )=1771.497 E(ELEC)=-26908.425 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=79.295 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21265.233 grad(E)=0.425 E(BOND)=675.255 E(ANGL)=227.826 | | E(DIHE)=2830.179 E(IMPR)=54.194 E(VDW )=1771.860 E(ELEC)=-26909.261 | | E(HARM)=0.000 E(CDIH)=5.443 E(NCS )=0.000 E(NOE )=79.271 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21265.248 grad(E)=0.502 E(BOND)=675.265 E(ANGL)=227.840 | | E(DIHE)=2830.190 E(IMPR)=54.232 E(VDW )=1771.934 E(ELEC)=-26909.428 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=79.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21265.618 grad(E)=0.665 E(BOND)=675.249 E(ANGL)=227.917 | | E(DIHE)=2830.250 E(IMPR)=54.269 E(VDW )=1772.313 E(ELEC)=-26910.356 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=79.249 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21265.655 grad(E)=0.500 E(BOND)=675.230 E(ANGL)=227.883 | | E(DIHE)=2830.236 E(IMPR)=54.181 E(VDW )=1772.224 E(ELEC)=-26910.142 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=79.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21266.155 grad(E)=0.377 E(BOND)=674.949 E(ANGL)=227.877 | | E(DIHE)=2830.239 E(IMPR)=54.113 E(VDW )=1772.431 E(ELEC)=-26910.478 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=79.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21266.182 grad(E)=0.466 E(BOND)=674.896 E(ANGL)=227.894 | | E(DIHE)=2830.240 E(IMPR)=54.160 E(VDW )=1772.494 E(ELEC)=-26910.575 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=79.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21266.628 grad(E)=0.535 E(BOND)=674.285 E(ANGL)=227.716 | | E(DIHE)=2830.283 E(IMPR)=54.257 E(VDW )=1772.646 E(ELEC)=-26910.495 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=79.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21266.628 grad(E)=0.528 E(BOND)=674.292 E(ANGL)=227.718 | | E(DIHE)=2830.282 E(IMPR)=54.252 E(VDW )=1772.644 E(ELEC)=-26910.496 | | E(HARM)=0.000 E(CDIH)=5.432 E(NCS )=0.000 E(NOE )=79.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21267.033 grad(E)=0.473 E(BOND)=673.805 E(ANGL)=227.477 | | E(DIHE)=2830.381 E(IMPR)=54.260 E(VDW )=1772.749 E(ELEC)=-26910.411 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=79.251 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21267.036 grad(E)=0.431 E(BOND)=673.839 E(ANGL)=227.493 | | E(DIHE)=2830.372 E(IMPR)=54.234 E(VDW )=1772.740 E(ELEC)=-26910.419 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=79.250 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21267.465 grad(E)=0.302 E(BOND)=673.758 E(ANGL)=227.338 | | E(DIHE)=2830.376 E(IMPR)=54.184 E(VDW )=1772.769 E(ELEC)=-26910.645 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=79.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-21267.660 grad(E)=0.407 E(BOND)=673.784 E(ANGL)=227.222 | | E(DIHE)=2830.384 E(IMPR)=54.232 E(VDW )=1772.814 E(ELEC)=-26910.929 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=79.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-21268.220 grad(E)=0.494 E(BOND)=674.277 E(ANGL)=227.322 | | E(DIHE)=2830.321 E(IMPR)=54.418 E(VDW )=1772.765 E(ELEC)=-26912.098 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=79.306 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21268.221 grad(E)=0.502 E(BOND)=674.289 E(ANGL)=227.326 | | E(DIHE)=2830.320 E(IMPR)=54.426 E(VDW )=1772.764 E(ELEC)=-26912.119 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=79.307 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21268.376 grad(E)=0.872 E(BOND)=674.660 E(ANGL)=227.395 | | E(DIHE)=2830.312 E(IMPR)=54.715 E(VDW )=1772.723 E(ELEC)=-26912.958 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=79.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21268.546 grad(E)=0.460 E(BOND)=674.471 E(ANGL)=227.344 | | E(DIHE)=2830.314 E(IMPR)=54.421 E(VDW )=1772.737 E(ELEC)=-26912.607 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=79.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-21268.942 grad(E)=0.319 E(BOND)=674.449 E(ANGL)=227.195 | | E(DIHE)=2830.345 E(IMPR)=54.325 E(VDW )=1772.698 E(ELEC)=-26912.776 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=79.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21269.061 grad(E)=0.432 E(BOND)=674.500 E(ANGL)=227.105 | | E(DIHE)=2830.377 E(IMPR)=54.351 E(VDW )=1772.668 E(ELEC)=-26912.930 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=79.383 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21269.461 grad(E)=0.516 E(BOND)=674.735 E(ANGL)=226.840 | | E(DIHE)=2830.381 E(IMPR)=54.418 E(VDW )=1772.554 E(ELEC)=-26913.322 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=79.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21269.467 grad(E)=0.457 E(BOND)=674.699 E(ANGL)=226.862 | | E(DIHE)=2830.380 E(IMPR)=54.380 E(VDW )=1772.566 E(ELEC)=-26913.279 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=79.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.846 grad(E)=0.465 E(BOND)=675.098 E(ANGL)=226.782 | | E(DIHE)=2830.394 E(IMPR)=54.388 E(VDW )=1772.445 E(ELEC)=-26913.865 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=79.444 | | 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= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-21269.847 grad(E)=0.434 E(BOND)=675.067 E(ANGL)=226.784 | | E(DIHE)=2830.393 E(IMPR)=54.371 E(VDW )=1772.452 E(ELEC)=-26913.827 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=79.442 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.239 grad(E)=0.381 E(BOND)=675.330 E(ANGL)=226.922 | | E(DIHE)=2830.456 E(IMPR)=54.254 E(VDW )=1772.343 E(ELEC)=-26914.419 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=79.453 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21270.248 grad(E)=0.440 E(BOND)=675.390 E(ANGL)=226.956 | | E(DIHE)=2830.467 E(IMPR)=54.267 E(VDW )=1772.325 E(ELEC)=-26914.523 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=79.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.573 grad(E)=0.505 E(BOND)=675.412 E(ANGL)=227.107 | | E(DIHE)=2830.522 E(IMPR)=54.255 E(VDW )=1772.173 E(ELEC)=-26914.896 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=79.440 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21270.585 grad(E)=0.420 E(BOND)=675.396 E(ANGL)=227.075 | | E(DIHE)=2830.513 E(IMPR)=54.216 E(VDW )=1772.196 E(ELEC)=-26914.837 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=79.442 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.949 grad(E)=0.339 E(BOND)=675.104 E(ANGL)=227.056 | | E(DIHE)=2830.508 E(IMPR)=54.125 E(VDW )=1772.044 E(ELEC)=-26914.647 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=79.413 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21270.962 grad(E)=0.404 E(BOND)=675.055 E(ANGL)=227.064 | | E(DIHE)=2830.508 E(IMPR)=54.141 E(VDW )=1772.010 E(ELEC)=-26914.604 | | E(HARM)=0.000 E(CDIH)=5.456 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21271.232 grad(E)=0.574 E(BOND)=674.565 E(ANGL)=226.993 | | E(DIHE)=2830.499 E(IMPR)=54.230 E(VDW )=1771.830 E(ELEC)=-26914.169 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=79.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21271.249 grad(E)=0.455 E(BOND)=674.649 E(ANGL)=226.999 | | E(DIHE)=2830.501 E(IMPR)=54.165 E(VDW )=1771.864 E(ELEC)=-26914.254 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=79.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21271.617 grad(E)=0.292 E(BOND)=674.373 E(ANGL)=226.915 | | E(DIHE)=2830.528 E(IMPR)=54.161 E(VDW )=1771.690 E(ELEC)=-26914.052 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=79.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21271.650 grad(E)=0.359 E(BOND)=674.295 E(ANGL)=226.903 | | E(DIHE)=2830.540 E(IMPR)=54.215 E(VDW )=1771.622 E(ELEC)=-26913.970 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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 | ------------------------------------------------------------------------------- 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= 2.745 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.645 E(NOE)= 20.775 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.745 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.645 E(NOE)= 20.775 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.745 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.645 E(NOE)= 20.775 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.745 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.645 E(NOE)= 20.775 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.912 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.292 E(NOE)= 4.258 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.770 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.925 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.301 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.221 E(NOE)= 2.437 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.745 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.645 E(NOE)= 20.775 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.356 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.256 E(NOE)= 3.269 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.987 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.127 E(NOE)= 0.811 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.916 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.116 E(NOE)= 0.676 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.975 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.912 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.292 E(NOE)= 4.258 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.945 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.235 E(NOE)= 2.770 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.929 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.159 E(NOE)= 1.258 ========== spectrum 1 restraint 48 ========== set-i-atoms 112 LYS HN set-j-atoms 112 LYS HB1 R= 3.436 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.196 E(NOE)= 1.919 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.382 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.242 E(NOE)= 2.925 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.553 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.103 E(NOE)= 0.526 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.179 E(NOE)= 1.594 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.460 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.190 E(NOE)= 1.805 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.666 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.922 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.162 E(NOE)= 1.310 ========== spectrum 1 restraint 198 ========== set-i-atoms 114 GLU HA set-j-atoms 117 SER HN R= 3.241 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.344 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.174 E(NOE)= 1.515 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.922 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.152 E(NOE)= 1.151 ========== spectrum 1 restraint 286 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.938 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.148 E(NOE)= 1.095 ========== spectrum 1 restraint 347 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG1 R= 4.208 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.650 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.110 E(NOE)= 0.601 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.552 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.132 E(NOE)= 0.865 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.499 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.139 E(NOE)= 0.971 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.811 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.575 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.125 E(NOE)= 0.781 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.626 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.146 E(NOE)= 1.059 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.359 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.149 E(NOE)= 1.104 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.526 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.216 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.136 E(NOE)= 0.922 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.889 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.129 E(NOE)= 0.832 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.301 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.221 E(NOE)= 2.437 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.249 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.149 E(NOE)= 1.105 ========== spectrum 1 restraint 965 ========== set-i-atoms 49 TRP HB2 set-j-atoms 49 TRP HD1 R= 3.682 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.302 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.162 E(NOE)= 1.310 ========== spectrum 1 restraint 1363 ========== set-i-atoms 98 LEU HN set-j-atoms 103 ILE HG11 103 ILE HG12 R= 6.353 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.133 E(NOE)= 0.885 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.745 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.645 E(NOE)= 20.775 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.356 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.256 E(NOE)= 3.269 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.270 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.170 E(NOE)= 1.442 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.328841E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.690 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.690478 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 21 N | 21 CA ) 1.408 1.458 -0.050 0.636 250.000 ( 39 N | 39 CA ) 1.405 1.458 -0.053 0.711 250.000 ( 39 C | 40 N ) 1.266 1.329 -0.063 1.000 250.000 ( 72 C | 73 N ) 1.277 1.329 -0.052 0.667 250.000 ( 95 N | 95 CA ) 1.406 1.458 -0.052 0.677 250.000 ( 97 N | 97 CA ) 1.388 1.458 -0.070 1.231 250.000 ( 96 C | 97 N ) 1.277 1.329 -0.052 0.669 250.000 ( 98 N | 98 CA ) 1.393 1.458 -0.065 1.043 250.000 ( 97 C | 98 N ) 1.275 1.329 -0.054 0.738 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187715E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 30 HN | 30 N | 30 CA ) 113.486 119.237 -5.751 0.504 50.000 ( 31 HN | 31 N | 31 CA ) 113.366 119.237 -5.870 0.525 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.002 109.283 -6.282 0.601 50.000 ( 30 C | 31 N | 31 HN ) 125.437 119.249 6.188 0.583 50.000 ( 38 N | 38 CA | 38 HA ) 102.438 108.051 -5.613 0.480 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.857 108.693 5.164 0.406 50.000 ( 46 CA | 46 CB | 46 HB ) 100.277 108.278 -8.001 0.975 50.000 ( 77 CA | 77 CB | 77 HB ) 101.684 108.278 -6.593 0.662 50.000 ( 94 CA | 94 CB | 94 HB ) 103.260 108.278 -5.017 0.383 50.000 ( 98 CA | 98 CB | 98 HB1 ) 103.695 109.283 -5.588 0.476 50.000 ( 100 N | 100 CA | 100 HA ) 100.721 108.051 -7.330 0.818 50.000 ( 102 CE | 102 NZ | 102 HZ2 ) 115.065 109.469 5.596 0.477 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.065 109.283 -7.219 0.794 50.000 ( 123 HN | 123 N | 123 CA ) 111.392 119.237 -7.845 0.937 50.000 ( 123 CA | 123 CB | 123 HB2 ) 103.947 109.283 -5.336 0.434 50.000 ( 122 C | 123 N | 123 HN ) 125.931 119.249 6.682 0.680 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.051 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05089 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 9 CA | 9 C | 10 N | 10 CA ) -171.194 180.000 -8.806 2.362 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 174.678 180.000 5.322 0.863 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.119 180.000 5.881 1.054 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.619 180.000 7.381 1.660 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) -174.894 180.000 -5.106 0.794 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 173.114 180.000 6.886 1.444 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.182 180.000 -6.818 1.416 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -173.840 180.000 -6.160 1.156 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.811 180.000 -6.189 1.167 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -173.966 180.000 -6.034 1.109 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.963 180.000 5.037 0.773 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -172.496 180.000 -7.504 1.715 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 171.348 180.000 8.652 2.280 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.966 180.000 5.034 0.772 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.151 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15115 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3798 atoms have been selected out of 5758 SELRPN: 3798 atoms have been selected out of 5758 SELRPN: 3798 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5758 SELRPN: 1960 atoms have been selected out of 5758 SELRPN: 1960 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 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 5758 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11394 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21424.228 grad(E)=2.580 E(BOND)=674.295 E(ANGL)=126.456 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1771.622 E(ELEC)=-26913.970 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 2 ------ stepsize= 0.3993 ----------------------- | Etotal =4070.433 grad(E)=111.669 E(BOND)=10110.813 E(ANGL)=16049.550 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=2375.295 E(ELEC)=-27382.593 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21424.325 grad(E)=2.583 E(BOND)=674.801 E(ANGL)=126.913 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1771.575 E(ELEC)=-26914.983 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21424.492 grad(E)=2.581 E(BOND)=674.638 E(ANGL)=126.763 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1771.438 E(ELEC)=-26914.700 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 0.0009 ----------------------- | Etotal =-21424.675 grad(E)=2.590 E(BOND)=674.372 E(ANGL)=126.442 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1771.103 E(ELEC)=-26913.960 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21425.257 grad(E)=2.583 E(BOND)=674.253 E(ANGL)=126.355 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1770.560 E(ELEC)=-26913.792 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-21425.718 grad(E)=2.582 E(BOND)=674.418 E(ANGL)=126.264 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1769.666 E(ELEC)=-26913.433 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 8 ------ stepsize= 0.0018 ----------------------- | Etotal =-21425.426 grad(E)=2.649 E(BOND)=676.964 E(ANGL)=129.057 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1769.251 E(ELEC)=-26918.067 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-21425.861 grad(E)=2.585 E(BOND)=675.266 E(ANGL)=127.120 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1769.506 E(ELEC)=-26915.122 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21426.055 grad(E)=2.579 E(BOND)=674.526 E(ANGL)=126.730 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1769.214 E(ELEC)=-26913.894 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21426.084 grad(E)=2.580 E(BOND)=674.167 E(ANGL)=126.539 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1769.056 E(ELEC)=-26913.213 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21426.272 grad(E)=2.580 E(BOND)=674.016 E(ANGL)=126.416 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1768.735 E(ELEC)=-26912.807 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 13 ------ stepsize= 0.0040 ----------------------- | Etotal =-21426.820 grad(E)=2.599 E(BOND)=673.405 E(ANGL)=125.789 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1766.839 E(ELEC)=-26910.220 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-21426.813 grad(E)=2.632 E(BOND)=676.954 E(ANGL)=128.648 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1765.095 E(ELEC)=-26914.877 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-21427.186 grad(E)=2.585 E(BOND)=675.075 E(ANGL)=126.984 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1765.937 E(ELEC)=-26912.551 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21427.360 grad(E)=2.579 E(BOND)=674.398 E(ANGL)=126.590 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1765.626 E(ELEC)=-26911.342 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21427.379 grad(E)=2.579 E(BOND)=674.142 E(ANGL)=126.423 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1765.489 E(ELEC)=-26910.801 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21427.466 grad(E)=2.579 E(BOND)=674.166 E(ANGL)=126.486 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1765.330 E(ELEC)=-26910.816 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 19 ------ stepsize= 0.0049 ----------------------- | Etotal =-21427.859 grad(E)=2.601 E(BOND)=674.546 E(ANGL)=127.223 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1763.942 E(ELEC)=-26910.937 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-21428.354 grad(E)=2.584 E(BOND)=673.932 E(ANGL)=126.704 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1762.559 E(ELEC)=-26908.917 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21428.357 grad(E)=2.585 E(BOND)=673.892 E(ANGL)=126.679 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1762.445 E(ELEC)=-26908.741 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21428.560 grad(E)=2.581 E(BOND)=673.573 E(ANGL)=126.360 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1761.951 E(ELEC)=-26907.812 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21428.590 grad(E)=2.582 E(BOND)=673.453 E(ANGL)=126.198 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1761.681 E(ELEC)=-26907.290 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-21428.736 grad(E)=2.581 E(BOND)=674.680 E(ANGL)=126.941 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1761.356 E(ELEC)=-26909.081 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21428.740 grad(E)=2.582 E(BOND)=674.965 E(ANGL)=127.111 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1761.286 E(ELEC)=-26909.471 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-21428.843 grad(E)=2.589 E(BOND)=673.319 E(ANGL)=125.661 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1760.748 E(ELEC)=-26905.939 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-21428.855 grad(E)=2.584 E(BOND)=673.700 E(ANGL)=125.986 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1760.875 E(ELEC)=-26906.784 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-21429.049 grad(E)=2.582 E(BOND)=673.878 E(ANGL)=126.113 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1760.541 E(ELEC)=-26906.949 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 29 ------ stepsize= 0.0010 ----------------------- | Etotal =-21429.236 grad(E)=2.589 E(BOND)=674.466 E(ANGL)=126.465 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1759.791 E(ELEC)=-26907.326 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-21429.701 grad(E)=2.581 E(BOND)=674.630 E(ANGL)=126.900 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1758.779 E(ELEC)=-26907.379 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21429.724 grad(E)=2.582 E(BOND)=674.741 E(ANGL)=127.037 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1758.518 E(ELEC)=-26907.388 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 32 ------ stepsize= 0.0010 ----------------------- | Etotal =-21429.448 grad(E)=2.625 E(BOND)=671.191 E(ANGL)=124.840 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1757.967 E(ELEC)=-26900.813 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21429.780 grad(E)=2.580 E(BOND)=673.680 E(ANGL)=126.293 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1758.355 E(ELEC)=-26905.476 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-21429.829 grad(E)=2.580 E(BOND)=673.657 E(ANGL)=126.318 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1758.267 E(ELEC)=-26905.438 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 35 ------ stepsize= 0.0027 ----------------------- | Etotal =-21430.158 grad(E)=2.582 E(BOND)=673.523 E(ANGL)=126.558 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1757.487 E(ELEC)=-26905.095 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 36 ------ stepsize= 0.0029 ----------------------- | Etotal =-21430.279 grad(E)=2.589 E(BOND)=673.540 E(ANGL)=126.848 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1756.681 E(ELEC)=-26904.716 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 37 ------ stepsize= 0.0010 ----------------------- | Etotal =-21430.537 grad(E)=2.605 E(BOND)=672.365 E(ANGL)=126.119 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1755.306 E(ELEC)=-26901.695 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 38 ------ stepsize= -0.0003 ----------------------- | Etotal =-21430.616 grad(E)=2.590 E(BOND)=672.674 E(ANGL)=126.287 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1755.739 E(ELEC)=-26902.684 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-21430.722 grad(E)=2.593 E(BOND)=674.212 E(ANGL)=126.893 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1754.915 E(ELEC)=-26904.110 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 40 ------ stepsize= -0.0003 ----------------------- | Etotal =-21430.816 grad(E)=2.582 E(BOND)=673.520 E(ANGL)=126.585 | | E(DIHE)=2830.540 E(IMPR)=2.083 E(VDW )=1755.243 E(ELEC)=-26903.532 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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 | ------------------------------------------------------------------------------- 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 5758 X-PLOR> vector do (refx=x) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17274 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14836 exclusions, 5043 interactions(1-4) and 9793 GB exclusions NBONDS: found 799557 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 =-23695.247 grad(E)=2.357 E(BOND)=673.520 E(ANGL)=126.585 | | E(DIHE)=566.108 E(IMPR)=2.083 E(VDW )=1755.243 E(ELEC)=-26903.532 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=79.372 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23704.391 grad(E)=1.995 E(BOND)=669.717 E(ANGL)=126.850 | | E(DIHE)=566.354 E(IMPR)=2.185 E(VDW )=1753.656 E(ELEC)=-26906.813 | | E(HARM)=0.010 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=79.229 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-23724.912 grad(E)=2.344 E(BOND)=665.930 E(ANGL)=133.770 | | E(DIHE)=567.667 E(IMPR)=2.859 E(VDW )=1746.330 E(ELEC)=-26922.691 | | E(HARM)=0.338 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=78.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-23754.400 grad(E)=1.811 E(BOND)=659.641 E(ANGL)=150.259 | | E(DIHE)=567.934 E(IMPR)=4.802 E(VDW )=1736.936 E(ELEC)=-26951.538 | | E(HARM)=1.501 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=73.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-23754.401 grad(E)=1.824 E(BOND)=659.729 E(ANGL)=150.401 | | E(DIHE)=567.937 E(IMPR)=4.818 E(VDW )=1736.880 E(ELEC)=-26951.722 | | E(HARM)=1.511 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=73.228 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23777.883 grad(E)=1.505 E(BOND)=656.373 E(ANGL)=155.198 | | E(DIHE)=568.785 E(IMPR)=7.005 E(VDW )=1726.962 E(ELEC)=-26966.166 | | E(HARM)=2.793 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=69.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-23781.438 grad(E)=2.070 E(BOND)=659.768 E(ANGL)=160.216 | | E(DIHE)=569.322 E(IMPR)=8.559 E(VDW )=1721.815 E(ELEC)=-26974.301 | | E(HARM)=3.816 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=67.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-23794.892 grad(E)=2.375 E(BOND)=667.380 E(ANGL)=169.034 | | E(DIHE)=570.503 E(IMPR)=13.813 E(VDW )=1705.772 E(ELEC)=-26995.773 | | E(HARM)=7.491 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=63.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0002 ----------------------- | Etotal =-23799.414 grad(E)=1.479 E(BOND)=658.407 E(ANGL)=164.715 | | E(DIHE)=570.084 E(IMPR)=11.871 E(VDW )=1710.813 E(ELEC)=-26988.661 | | E(HARM)=6.058 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=64.521 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-23811.580 grad(E)=1.197 E(BOND)=657.313 E(ANGL)=163.859 | | E(DIHE)=570.105 E(IMPR)=13.555 E(VDW )=1706.361 E(ELEC)=-26995.034 | | E(HARM)=7.203 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=63.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-23813.169 grad(E)=1.584 E(BOND)=659.511 E(ANGL)=164.321 | | E(DIHE)=570.127 E(IMPR)=14.487 E(VDW )=1704.237 E(ELEC)=-26998.251 | | E(HARM)=7.882 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=62.721 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-23823.013 grad(E)=1.631 E(BOND)=660.049 E(ANGL)=165.169 | | E(DIHE)=570.724 E(IMPR)=17.429 E(VDW )=1700.460 E(ELEC)=-27010.717 | | E(HARM)=10.141 E(CDIH)=2.784 E(NCS )=0.000 E(NOE )=60.949 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-23823.832 grad(E)=1.248 E(BOND)=658.066 E(ANGL)=164.339 | | E(DIHE)=570.586 E(IMPR)=16.743 E(VDW )=1701.216 E(ELEC)=-27007.992 | | E(HARM)=9.586 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=61.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23832.556 grad(E)=1.015 E(BOND)=656.304 E(ANGL)=164.385 | | E(DIHE)=570.696 E(IMPR)=17.992 E(VDW )=1700.481 E(ELEC)=-27016.003 | | E(HARM)=10.731 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=61.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-23833.879 grad(E)=1.364 E(BOND)=657.642 E(ANGL)=165.155 | | E(DIHE)=570.768 E(IMPR)=18.740 E(VDW )=1700.167 E(ELEC)=-27020.515 | | E(HARM)=11.462 E(CDIH)=1.831 E(NCS )=0.000 E(NOE )=60.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-23843.277 grad(E)=1.189 E(BOND)=654.321 E(ANGL)=165.820 | | E(DIHE)=570.903 E(IMPR)=20.553 E(VDW )=1699.970 E(ELEC)=-27031.472 | | E(HARM)=13.675 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=61.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-23843.317 grad(E)=1.116 E(BOND)=654.115 E(ANGL)=165.655 | | E(DIHE)=570.893 E(IMPR)=20.437 E(VDW )=1699.965 E(ELEC)=-27030.804 | | E(HARM)=13.525 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=61.158 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23851.136 grad(E)=0.978 E(BOND)=652.540 E(ANGL)=164.272 | | E(DIHE)=571.185 E(IMPR)=21.433 E(VDW )=1699.384 E(ELEC)=-27037.986 | | E(HARM)=15.081 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=61.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-23851.647 grad(E)=1.234 E(BOND)=653.317 E(ANGL)=164.271 | | E(DIHE)=571.286 E(IMPR)=21.780 E(VDW )=1699.247 E(ELEC)=-27040.341 | | E(HARM)=15.646 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=61.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-23858.642 grad(E)=1.238 E(BOND)=654.485 E(ANGL)=166.455 | | E(DIHE)=571.481 E(IMPR)=23.188 E(VDW )=1696.961 E(ELEC)=-27051.604 | | E(HARM)=18.287 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=60.464 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-23858.831 grad(E)=1.052 E(BOND)=653.528 E(ANGL)=165.913 | | E(DIHE)=571.451 E(IMPR)=22.982 E(VDW )=1697.254 E(ELEC)=-27050.030 | | E(HARM)=17.889 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=60.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-23865.649 grad(E)=0.871 E(BOND)=652.739 E(ANGL)=167.759 | | E(DIHE)=571.775 E(IMPR)=23.896 E(VDW )=1694.350 E(ELEC)=-27057.691 | | E(HARM)=19.797 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=60.081 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-23866.365 grad(E)=1.170 E(BOND)=653.877 E(ANGL)=169.104 | | E(DIHE)=571.925 E(IMPR)=24.327 E(VDW )=1693.116 E(ELEC)=-27061.108 | | E(HARM)=20.720 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=59.889 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23873.479 grad(E)=1.127 E(BOND)=652.490 E(ANGL)=172.684 | | E(DIHE)=572.454 E(IMPR)=25.339 E(VDW )=1688.616 E(ELEC)=-27069.569 | | E(HARM)=23.829 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=59.404 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-23873.500 grad(E)=1.067 E(BOND)=652.314 E(ANGL)=172.416 | | E(DIHE)=572.425 E(IMPR)=25.283 E(VDW )=1688.838 E(ELEC)=-27069.129 | | E(HARM)=23.655 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=59.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23879.906 grad(E)=0.904 E(BOND)=650.972 E(ANGL)=173.463 | | E(DIHE)=573.111 E(IMPR)=26.083 E(VDW )=1684.817 E(ELEC)=-27074.894 | | E(HARM)=26.302 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=58.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-23879.957 grad(E)=0.981 E(BOND)=651.197 E(ANGL)=173.689 | | E(DIHE)=573.179 E(IMPR)=26.167 E(VDW )=1684.445 E(ELEC)=-27075.453 | | E(HARM)=26.577 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=58.914 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-23885.365 grad(E)=0.948 E(BOND)=649.975 E(ANGL)=176.961 | | E(DIHE)=573.914 E(IMPR)=27.259 E(VDW )=1680.929 E(ELEC)=-27084.114 | | E(HARM)=29.424 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=58.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-23885.374 grad(E)=0.910 E(BOND)=649.883 E(ANGL)=176.784 | | E(DIHE)=573.884 E(IMPR)=27.213 E(VDW )=1681.063 E(ELEC)=-27083.772 | | E(HARM)=29.305 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=58.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23889.338 grad(E)=0.932 E(BOND)=648.733 E(ANGL)=180.050 | | E(DIHE)=574.423 E(IMPR)=28.012 E(VDW )=1679.771 E(ELEC)=-27091.493 | | E(HARM)=31.685 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=58.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23889.408 grad(E)=0.820 E(BOND)=648.494 E(ANGL)=179.568 | | E(DIHE)=574.359 E(IMPR)=27.915 E(VDW )=1679.910 E(ELEC)=-27090.595 | | E(HARM)=31.396 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=58.117 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-23893.334 grad(E)=0.660 E(BOND)=648.903 E(ANGL)=180.261 | | E(DIHE)=574.794 E(IMPR)=28.393 E(VDW )=1679.229 E(ELEC)=-27097.009 | | E(HARM)=32.943 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=57.692 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-23893.526 grad(E)=0.802 E(BOND)=649.530 E(ANGL)=180.659 | | E(DIHE)=574.916 E(IMPR)=28.534 E(VDW )=1679.062 E(ELEC)=-27098.769 | | E(HARM)=33.392 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=57.585 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-23896.395 grad(E)=0.985 E(BOND)=651.154 E(ANGL)=181.394 | | E(DIHE)=575.381 E(IMPR)=28.985 E(VDW )=1678.686 E(ELEC)=-27106.078 | | E(HARM)=35.223 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=57.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-23896.630 grad(E)=0.760 E(BOND)=650.221 E(ANGL)=181.070 | | E(DIHE)=575.278 E(IMPR)=28.880 E(VDW )=1678.751 E(ELEC)=-27104.504 | | E(HARM)=34.809 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=57.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23899.963 grad(E)=0.599 E(BOND)=649.261 E(ANGL)=181.118 | | E(DIHE)=575.575 E(IMPR)=29.317 E(VDW )=1678.596 E(ELEC)=-27108.481 | | E(HARM)=36.052 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=56.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-23900.079 grad(E)=0.711 E(BOND)=649.413 E(ANGL)=181.275 | | E(DIHE)=575.644 E(IMPR)=29.422 E(VDW )=1678.577 E(ELEC)=-27109.375 | | E(HARM)=36.349 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=56.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23902.720 grad(E)=0.804 E(BOND)=649.357 E(ANGL)=182.151 | | E(DIHE)=576.072 E(IMPR)=30.050 E(VDW )=1677.697 E(ELEC)=-27113.835 | | E(HARM)=37.749 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=56.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-23902.763 grad(E)=0.715 E(BOND)=649.140 E(ANGL)=181.987 | | E(DIHE)=576.023 E(IMPR)=29.977 E(VDW )=1677.788 E(ELEC)=-27113.338 | | E(HARM)=37.585 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=56.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23905.834 grad(E)=0.594 E(BOND)=647.676 E(ANGL)=182.092 | | E(DIHE)=576.384 E(IMPR)=30.485 E(VDW )=1676.971 E(ELEC)=-27116.000 | | E(HARM)=38.746 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=56.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23944.580 grad(E)=0.666 E(BOND)=647.676 E(ANGL)=182.092 | | E(DIHE)=576.384 E(IMPR)=30.485 E(VDW )=1676.971 E(ELEC)=-27116.000 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=56.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0013 ----------------------- | Etotal =-23939.953 grad(E)=2.143 E(BOND)=653.430 E(ANGL)=187.560 | | E(DIHE)=576.849 E(IMPR)=31.694 E(VDW )=1674.014 E(ELEC)=-27122.109 | | E(HARM)=0.099 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=56.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-23946.288 grad(E)=0.589 E(BOND)=647.021 E(ANGL)=183.521 | | E(DIHE)=576.537 E(IMPR)=30.890 E(VDW )=1675.938 E(ELEC)=-27118.085 | | E(HARM)=0.012 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=56.364 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-23948.217 grad(E)=0.427 E(BOND)=646.720 E(ANGL)=185.031 | | E(DIHE)=576.606 E(IMPR)=31.553 E(VDW )=1675.043 E(ELEC)=-27121.220 | | E(HARM)=0.047 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=56.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-23948.682 grad(E)=0.604 E(BOND)=647.102 E(ANGL)=186.509 | | E(DIHE)=576.663 E(IMPR)=32.088 E(VDW )=1674.357 E(ELEC)=-27123.700 | | E(HARM)=0.096 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=56.418 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-23950.778 grad(E)=0.717 E(BOND)=647.317 E(ANGL)=189.663 | | E(DIHE)=577.028 E(IMPR)=33.617 E(VDW )=1672.108 E(ELEC)=-27128.419 | | E(HARM)=0.293 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=56.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-23950.809 grad(E)=0.638 E(BOND)=647.131 E(ANGL)=189.263 | | E(DIHE)=576.988 E(IMPR)=33.448 E(VDW )=1672.344 E(ELEC)=-27127.908 | | E(HARM)=0.265 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=56.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-23953.488 grad(E)=0.522 E(BOND)=646.006 E(ANGL)=192.970 | | E(DIHE)=577.410 E(IMPR)=34.952 E(VDW )=1669.674 E(ELEC)=-27132.277 | | E(HARM)=0.550 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=55.895 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-23953.666 grad(E)=0.665 E(BOND)=646.044 E(ANGL)=194.385 | | E(DIHE)=577.554 E(IMPR)=35.468 E(VDW )=1668.810 E(ELEC)=-27133.739 | | E(HARM)=0.677 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=55.826 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-23955.856 grad(E)=0.794 E(BOND)=646.324 E(ANGL)=198.771 | | E(DIHE)=577.889 E(IMPR)=37.551 E(VDW )=1665.623 E(ELEC)=-27140.288 | | E(HARM)=1.330 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=55.508 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-23955.975 grad(E)=0.640 E(BOND)=645.922 E(ANGL)=197.865 | | E(DIHE)=577.825 E(IMPR)=37.157 E(VDW )=1666.197 E(ELEC)=-27139.073 | | E(HARM)=1.188 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=55.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-23958.568 grad(E)=0.534 E(BOND)=646.008 E(ANGL)=199.792 | | E(DIHE)=578.282 E(IMPR)=38.590 E(VDW )=1664.215 E(ELEC)=-27143.827 | | E(HARM)=1.806 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=55.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-23958.675 grad(E)=0.646 E(BOND)=646.346 E(ANGL)=200.382 | | E(DIHE)=578.398 E(IMPR)=38.957 E(VDW )=1663.741 E(ELEC)=-27145.016 | | E(HARM)=1.988 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=54.971 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-23961.200 grad(E)=0.741 E(BOND)=647.258 E(ANGL)=203.086 | | E(DIHE)=578.847 E(IMPR)=40.562 E(VDW )=1662.231 E(ELEC)=-27152.533 | | E(HARM)=3.020 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=54.615 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-23961.211 grad(E)=0.695 E(BOND)=647.103 E(ANGL)=202.890 | | E(DIHE)=578.819 E(IMPR)=40.462 E(VDW )=1662.317 E(ELEC)=-27152.077 | | E(HARM)=2.949 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=54.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-23963.872 grad(E)=0.606 E(BOND)=647.160 E(ANGL)=204.545 | | E(DIHE)=579.217 E(IMPR)=41.583 E(VDW )=1661.684 E(ELEC)=-27158.034 | | E(HARM)=4.101 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=54.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-23963.884 grad(E)=0.644 E(BOND)=647.258 E(ANGL)=204.708 | | E(DIHE)=579.247 E(IMPR)=41.667 E(VDW )=1661.644 E(ELEC)=-27158.470 | | E(HARM)=4.196 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=54.508 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-23966.401 grad(E)=0.611 E(BOND)=646.718 E(ANGL)=205.197 | | E(DIHE)=579.761 E(IMPR)=42.377 E(VDW )=1661.417 E(ELEC)=-27163.108 | | E(HARM)=5.433 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=54.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-23966.416 grad(E)=0.659 E(BOND)=646.803 E(ANGL)=205.276 | | E(DIHE)=579.805 E(IMPR)=42.438 E(VDW )=1661.404 E(ELEC)=-27163.496 | | E(HARM)=5.546 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=54.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-23968.838 grad(E)=0.693 E(BOND)=647.297 E(ANGL)=205.326 | | E(DIHE)=580.260 E(IMPR)=42.909 E(VDW )=1661.338 E(ELEC)=-27168.942 | | E(HARM)=7.061 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=54.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-23968.841 grad(E)=0.671 E(BOND)=647.232 E(ANGL)=205.309 | | E(DIHE)=580.245 E(IMPR)=42.893 E(VDW )=1661.338 E(ELEC)=-27168.763 | | E(HARM)=7.007 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=54.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-23971.611 grad(E)=0.623 E(BOND)=646.657 E(ANGL)=205.468 | | E(DIHE)=580.711 E(IMPR)=43.127 E(VDW )=1660.881 E(ELEC)=-27172.869 | | E(HARM)=8.612 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=54.284 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-23971.658 grad(E)=0.707 E(BOND)=646.827 E(ANGL)=205.553 | | E(DIHE)=580.781 E(IMPR)=43.165 E(VDW )=1660.823 E(ELEC)=-27173.479 | | E(HARM)=8.870 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=54.280 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-23974.578 grad(E)=0.673 E(BOND)=646.557 E(ANGL)=206.414 | | E(DIHE)=581.335 E(IMPR)=43.376 E(VDW )=1659.749 E(ELEC)=-27178.495 | | E(HARM)=10.928 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=54.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-23974.582 grad(E)=0.699 E(BOND)=646.613 E(ANGL)=206.471 | | E(DIHE)=581.357 E(IMPR)=43.386 E(VDW )=1659.711 E(ELEC)=-27178.693 | | E(HARM)=11.015 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=54.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23976.534 grad(E)=0.729 E(BOND)=647.352 E(ANGL)=207.828 | | E(DIHE)=581.858 E(IMPR)=43.633 E(VDW )=1658.261 E(ELEC)=-27183.876 | | E(HARM)=13.314 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=53.934 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-23976.736 grad(E)=0.549 E(BOND)=646.776 E(ANGL)=207.381 | | E(DIHE)=581.738 E(IMPR)=43.568 E(VDW )=1658.587 E(ELEC)=-27182.654 | | E(HARM)=12.743 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=53.979 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-23978.288 grad(E)=0.443 E(BOND)=645.806 E(ANGL)=207.967 | | E(DIHE)=582.070 E(IMPR)=43.763 E(VDW )=1657.325 E(ELEC)=-27184.467 | | E(HARM)=13.823 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=54.026 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-23978.325 grad(E)=0.512 E(BOND)=645.776 E(ANGL)=208.123 | | E(DIHE)=582.130 E(IMPR)=43.800 E(VDW )=1657.105 E(ELEC)=-27184.793 | | E(HARM)=14.025 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=54.036 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23979.223 grad(E)=0.569 E(BOND)=645.330 E(ANGL)=209.630 | | E(DIHE)=582.469 E(IMPR)=43.944 E(VDW )=1655.631 E(ELEC)=-27186.963 | | E(HARM)=15.089 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=54.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-23979.341 grad(E)=0.417 E(BOND)=645.228 E(ANGL)=209.181 | | E(DIHE)=582.382 E(IMPR)=43.905 E(VDW )=1656.000 E(ELEC)=-27186.409 | | E(HARM)=14.809 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=54.070 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-23980.204 grad(E)=0.331 E(BOND)=644.966 E(ANGL)=210.077 | | E(DIHE)=582.541 E(IMPR)=44.029 E(VDW )=1655.384 E(ELEC)=-27188.002 | | E(HARM)=15.293 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=54.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-23980.275 grad(E)=0.426 E(BOND)=645.039 E(ANGL)=210.465 | | E(DIHE)=582.602 E(IMPR)=44.078 E(VDW )=1655.156 E(ELEC)=-27188.606 | | E(HARM)=15.482 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=54.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-23981.207 grad(E)=0.396 E(BOND)=644.824 E(ANGL)=211.680 | | E(DIHE)=582.880 E(IMPR)=44.318 E(VDW )=1654.360 E(ELEC)=-27190.960 | | E(HARM)=16.133 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=53.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-23981.207 grad(E)=0.398 E(BOND)=644.826 E(ANGL)=211.686 | | E(DIHE)=582.881 E(IMPR)=44.319 E(VDW )=1654.357 E(ELEC)=-27190.970 | | E(HARM)=16.135 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=53.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-23982.076 grad(E)=0.382 E(BOND)=644.821 E(ANGL)=212.051 | | E(DIHE)=583.048 E(IMPR)=44.559 E(VDW )=1653.801 E(ELEC)=-27192.441 | | E(HARM)=16.639 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=53.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-23982.080 grad(E)=0.409 E(BOND)=644.857 E(ANGL)=212.090 | | E(DIHE)=583.061 E(IMPR)=44.577 E(VDW )=1653.762 E(ELEC)=-27192.548 | | E(HARM)=16.677 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=53.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-23982.956 grad(E)=0.386 E(BOND)=645.056 E(ANGL)=211.392 | | E(DIHE)=583.222 E(IMPR)=44.975 E(VDW )=1653.375 E(ELEC)=-27193.772 | | E(HARM)=17.194 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=53.908 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-23982.956 grad(E)=0.384 E(BOND)=645.053 E(ANGL)=211.394 | | E(DIHE)=583.221 E(IMPR)=44.973 E(VDW )=1653.377 E(ELEC)=-27193.766 | | E(HARM)=17.191 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=53.908 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-23983.582 grad(E)=0.415 E(BOND)=645.892 E(ANGL)=210.516 | | E(DIHE)=583.469 E(IMPR)=45.348 E(VDW )=1653.002 E(ELEC)=-27194.995 | | E(HARM)=17.647 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=53.857 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5758 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17062 -2.97437 16.46242 velocity [A/ps] : 0.00389 0.05234 0.02831 ang. mom. [amu A/ps] :-137583.61423 6391.54154 -24969.03014 kin. ener. [Kcal/mol] : 1.22358 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17062 -2.97437 16.46242 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22253.457 E(kin)=1747.772 temperature=101.832 | | Etotal =-24001.230 grad(E)=0.438 E(BOND)=645.892 E(ANGL)=210.516 | | E(DIHE)=583.469 E(IMPR)=45.348 E(VDW )=1653.002 E(ELEC)=-27194.995 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=53.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20262.201 E(kin)=1416.857 temperature=82.551 | | Etotal =-21679.058 grad(E)=16.594 E(BOND)=1274.699 E(ANGL)=652.919 | | E(DIHE)=597.879 E(IMPR)=70.945 E(VDW )=1663.888 E(ELEC)=-26418.494 | | E(HARM)=419.395 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=56.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21103.460 E(kin)=1390.112 temperature=80.993 | | Etotal =-22493.572 grad(E)=13.002 E(BOND)=982.539 E(ANGL)=509.582 | | E(DIHE)=589.279 E(IMPR)=58.331 E(VDW )=1697.066 E(ELEC)=-26741.500 | | E(HARM)=350.553 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=56.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=638.363 E(kin)=170.443 temperature=9.931 | | Etotal =561.793 grad(E)=2.498 E(BOND)=108.092 E(ANGL)=103.661 | | E(DIHE)=4.215 E(IMPR)=8.333 E(VDW )=35.240 E(ELEC)=290.880 | | E(HARM)=142.710 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=3.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20560.400 E(kin)=1740.744 temperature=101.422 | | Etotal =-22301.143 grad(E)=15.420 E(BOND)=967.175 E(ANGL)=606.884 | | E(DIHE)=619.635 E(IMPR)=68.805 E(VDW )=1758.319 E(ELEC)=-26751.846 | | E(HARM)=366.388 E(CDIH)=6.366 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20339.878 E(kin)=1777.974 temperature=103.591 | | Etotal =-22117.851 grad(E)=14.806 E(BOND)=1054.106 E(ANGL)=595.464 | | E(DIHE)=610.706 E(IMPR)=72.809 E(VDW )=1703.760 E(ELEC)=-26625.576 | | E(HARM)=406.527 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=59.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.314 E(kin)=146.790 temperature=8.553 | | Etotal =212.983 grad(E)=1.816 E(BOND)=94.408 E(ANGL)=78.263 | | E(DIHE)=6.522 E(IMPR)=2.246 E(VDW )=26.567 E(ELEC)=144.047 | | E(HARM)=31.376 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=3.206 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20721.669 E(kin)=1584.043 temperature=92.292 | | Etotal =-22305.711 grad(E)=13.904 E(BOND)=1018.323 E(ANGL)=552.523 | | E(DIHE)=599.993 E(IMPR)=65.570 E(VDW )=1700.413 E(ELEC)=-26683.538 | | E(HARM)=378.540 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=57.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=599.943 E(kin)=250.815 temperature=14.613 | | Etotal =464.519 grad(E)=2.363 E(BOND)=107.605 E(ANGL)=101.387 | | E(DIHE)=12.039 E(IMPR)=9.468 E(VDW )=31.385 E(ELEC)=236.727 | | E(HARM)=107.045 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20467.566 E(kin)=1739.967 temperature=101.377 | | Etotal =-22207.532 grad(E)=14.086 E(BOND)=992.382 E(ANGL)=545.552 | | E(DIHE)=620.275 E(IMPR)=66.206 E(VDW )=1687.758 E(ELEC)=-26588.814 | | E(HARM)=404.153 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=60.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20509.747 E(kin)=1701.194 temperature=99.118 | | Etotal =-22210.941 grad(E)=14.415 E(BOND)=1042.490 E(ANGL)=570.794 | | E(DIHE)=621.610 E(IMPR)=63.568 E(VDW )=1727.469 E(ELEC)=-26697.741 | | E(HARM)=396.048 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=60.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.616 E(kin)=106.010 temperature=6.177 | | Etotal =107.229 grad(E)=1.433 E(BOND)=84.896 E(ANGL)=50.755 | | E(DIHE)=1.431 E(IMPR)=2.224 E(VDW )=24.656 E(ELEC)=46.886 | | E(HARM)=18.950 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=2.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20651.028 E(kin)=1623.093 temperature=94.567 | | Etotal =-22274.121 grad(E)=14.074 E(BOND)=1026.378 E(ANGL)=558.613 | | E(DIHE)=607.199 E(IMPR)=64.903 E(VDW )=1709.432 E(ELEC)=-26688.272 | | E(HARM)=384.376 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=58.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=500.484 E(kin)=220.759 temperature=12.862 | | Etotal =386.886 grad(E)=2.113 E(BOND)=101.249 E(ANGL)=88.237 | | E(DIHE)=14.183 E(IMPR)=7.893 E(VDW )=31.969 E(ELEC)=195.288 | | E(HARM)=88.469 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=3.650 | | 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 800394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20554.777 E(kin)=1732.053 temperature=100.916 | | Etotal =-22286.829 grad(E)=14.082 E(BOND)=1013.201 E(ANGL)=560.922 | | E(DIHE)=605.662 E(IMPR)=65.624 E(VDW )=1714.004 E(ELEC)=-26702.781 | | E(HARM)=391.963 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=59.181 | | 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)=-20503.013 E(kin)=1732.652 temperature=100.951 | | Etotal =-22235.665 grad(E)=14.430 E(BOND)=1023.836 E(ANGL)=574.324 | | E(DIHE)=614.705 E(IMPR)=69.850 E(VDW )=1710.550 E(ELEC)=-26687.581 | | E(HARM)=395.556 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=58.312 | | 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)=21.460 E(kin)=70.157 temperature=4.088 | | Etotal =70.302 grad(E)=0.800 E(BOND)=68.555 E(ANGL)=27.298 | | E(DIHE)=4.748 E(IMPR)=2.427 E(VDW )=12.403 E(ELEC)=49.261 | | E(HARM)=6.972 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=1.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20614.024 E(kin)=1650.483 temperature=96.163 | | Etotal =-22264.507 grad(E)=14.163 E(BOND)=1025.743 E(ANGL)=562.541 | | E(DIHE)=609.075 E(IMPR)=66.139 E(VDW )=1709.711 E(ELEC)=-26688.099 | | E(HARM)=387.171 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=58.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=438.276 E(kin)=200.080 temperature=11.657 | | Etotal =337.303 grad(E)=1.879 E(BOND)=94.153 E(ANGL)=77.922 | | E(DIHE)=12.925 E(IMPR)=7.266 E(VDW )=28.376 E(ELEC)=170.909 | | E(HARM)=76.849 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=3.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16842 -2.97374 16.46140 velocity [A/ps] : -0.01776 -0.00801 -0.02238 ang. mom. [amu A/ps] : -40635.36687-121130.93332 -65978.05953 kin. ener. [Kcal/mol] : 0.30293 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16842 -2.97374 16.46140 velocity [A/ps] : -0.01540 -0.02125 0.00903 ang. mom. [amu A/ps] : -96642.95662 -64669.04687 -81212.78362 kin. ener. [Kcal/mol] : 0.26497 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16842 -2.97374 16.46140 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19297.958 E(kin)=3380.835 temperature=196.980 | | Etotal =-22678.792 grad(E)=13.702 E(BOND)=1013.201 E(ANGL)=560.922 | | E(DIHE)=605.662 E(IMPR)=65.624 E(VDW )=1714.004 E(ELEC)=-26702.781 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=59.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16706.105 E(kin)=3185.538 temperature=185.601 | | Etotal =-19891.644 grad(E)=22.679 E(BOND)=1720.779 E(ANGL)=1034.490 | | E(DIHE)=617.073 E(IMPR)=85.055 E(VDW )=1681.924 E(ELEC)=-25914.030 | | E(HARM)=807.253 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=69.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17745.449 E(kin)=3006.716 temperature=175.182 | | Etotal =-20752.165 grad(E)=20.159 E(BOND)=1456.993 E(ANGL)=888.308 | | E(DIHE)=613.020 E(IMPR)=77.316 E(VDW )=1750.536 E(ELEC)=-26300.706 | | E(HARM)=686.976 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=68.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=844.511 E(kin)=224.489 temperature=13.080 | | Etotal =713.905 grad(E)=1.835 E(BOND)=124.716 E(ANGL)=115.492 | | E(DIHE)=2.361 E(IMPR)=5.813 E(VDW )=60.901 E(ELEC)=299.338 | | E(HARM)=271.931 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=4.382 | | 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 798820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-16971.433 E(kin)=3504.992 temperature=204.214 | | Etotal =-20476.425 grad(E)=22.003 E(BOND)=1523.677 E(ANGL)=1023.369 | | E(DIHE)=626.794 E(IMPR)=80.889 E(VDW )=1838.520 E(ELEC)=-26362.595 | | E(HARM)=722.742 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=63.962 | | 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)=-16759.721 E(kin)=3486.348 temperature=203.127 | | Etotal =-20246.069 grad(E)=21.799 E(BOND)=1583.717 E(ANGL)=1006.660 | | E(DIHE)=623.724 E(IMPR)=85.679 E(VDW )=1740.326 E(ELEC)=-26122.476 | | E(HARM)=764.476 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=64.380 | | 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)=122.066 E(kin)=124.691 temperature=7.265 | | Etotal =188.206 grad(E)=1.020 E(BOND)=90.284 E(ANGL)=67.472 | | E(DIHE)=1.522 E(IMPR)=2.652 E(VDW )=57.187 E(ELEC)=153.358 | | E(HARM)=29.853 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=4.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17252.585 E(kin)=3246.532 temperature=189.155 | | Etotal =-20499.117 grad(E)=20.979 E(BOND)=1520.355 E(ANGL)=947.484 | | E(DIHE)=618.372 E(IMPR)=81.497 E(VDW )=1745.431 E(ELEC)=-26211.591 | | E(HARM)=725.726 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=66.273 | | 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 100 steps ----------------------- | E(kin)+E(total)=779.079 E(kin)=300.804 temperature=17.526 | | Etotal =580.150 grad(E)=1.696 E(BOND)=125.966 E(ANGL)=111.567 | | E(DIHE)=5.709 E(IMPR)=6.156 E(VDW )=59.293 E(ELEC)=253.973 | | E(HARM)=197.283 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=4.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-16868.451 E(kin)=3381.976 temperature=197.046 | | Etotal =-20250.426 grad(E)=21.790 E(BOND)=1626.216 E(ANGL)=996.357 | | E(DIHE)=623.696 E(IMPR)=78.634 E(VDW )=1735.882 E(ELEC)=-26146.796 | | E(HARM)=762.610 E(CDIH)=8.489 E(NCS )=0.000 E(NOE )=64.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16932.508 E(kin)=3411.749 temperature=198.781 | | Etotal =-20344.257 grad(E)=21.472 E(BOND)=1563.222 E(ANGL)=985.088 | | E(DIHE)=624.432 E(IMPR)=76.943 E(VDW )=1770.306 E(ELEC)=-26214.311 | | E(HARM)=775.383 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=66.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.882 E(kin)=98.681 temperature=5.750 | | Etotal =110.561 grad(E)=0.912 E(BOND)=79.239 E(ANGL)=50.617 | | E(DIHE)=1.697 E(IMPR)=2.363 E(VDW )=38.154 E(ELEC)=74.826 | | E(HARM)=26.935 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=4.811 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17145.893 E(kin)=3301.604 temperature=192.363 | | Etotal =-20447.497 grad(E)=21.143 E(BOND)=1534.644 E(ANGL)=960.019 | | E(DIHE)=620.392 E(IMPR)=79.979 E(VDW )=1753.723 E(ELEC)=-26212.498 | | E(HARM)=742.278 E(CDIH)=7.512 E(NCS )=0.000 E(NOE )=66.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=654.533 E(kin)=263.883 temperature=15.375 | | Etotal =483.515 grad(E)=1.500 E(BOND)=114.366 E(ANGL)=97.295 | | E(DIHE)=5.554 E(IMPR)=5.633 E(VDW )=54.466 E(ELEC)=211.824 | | E(HARM)=163.514 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=4.801 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 799276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16995.359 E(kin)=3643.355 temperature=212.275 | | Etotal =-20638.714 grad(E)=20.010 E(BOND)=1427.272 E(ANGL)=919.243 | | E(DIHE)=612.338 E(IMPR)=78.713 E(VDW )=1761.257 E(ELEC)=-26255.057 | | E(HARM)=741.125 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=65.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16909.676 E(kin)=3460.438 temperature=201.618 | | Etotal =-20370.114 grad(E)=21.487 E(BOND)=1557.581 E(ANGL)=984.543 | | E(DIHE)=619.236 E(IMPR)=77.806 E(VDW )=1770.433 E(ELEC)=-26215.529 | | E(HARM)=764.793 E(CDIH)=8.906 E(NCS )=0.000 E(NOE )=62.117 | | 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)=35.053 E(kin)=80.944 temperature=4.716 | | Etotal =92.315 grad(E)=0.700 E(BOND)=76.528 E(ANGL)=42.751 | | E(DIHE)=3.124 E(IMPR)=1.303 E(VDW )=13.697 E(ELEC)=68.438 | | E(HARM)=9.624 E(CDIH)=2.272 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17086.839 E(kin)=3341.313 temperature=194.677 | | Etotal =-20428.151 grad(E)=21.229 E(BOND)=1540.378 E(ANGL)=966.150 | | E(DIHE)=620.103 E(IMPR)=79.436 E(VDW )=1757.900 E(ELEC)=-26213.255 | | E(HARM)=747.907 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=65.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=576.263 E(kin)=242.062 temperature=14.103 | | Etotal =422.603 grad(E)=1.353 E(BOND)=106.642 E(ANGL)=87.576 | | E(DIHE)=5.082 E(IMPR)=5.011 E(VDW )=48.210 E(ELEC)=186.614 | | E(HARM)=142.024 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=4.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17152 -2.97034 16.46145 velocity [A/ps] : 0.02840 0.02885 -0.00167 ang. mom. [amu A/ps] : -21783.50334 389608.92345 32320.46462 kin. ener. [Kcal/mol] : 0.56483 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17152 -2.97034 16.46145 velocity [A/ps] : 0.03473 -0.02110 0.00912 ang. mom. [amu A/ps] : 77426.29402-326499.28369 1688.35149 kin. ener. [Kcal/mol] : 0.59669 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17152 -2.97034 16.46145 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16155.818 E(kin)=5224.022 temperature=304.370 | | Etotal =-21379.839 grad(E)=19.528 E(BOND)=1427.272 E(ANGL)=919.243 | | E(DIHE)=612.338 E(IMPR)=78.713 E(VDW )=1761.257 E(ELEC)=-26255.057 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=65.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12985.636 E(kin)=4820.995 temperature=280.889 | | Etotal =-17806.631 grad(E)=27.753 E(BOND)=2350.648 E(ANGL)=1432.703 | | E(DIHE)=633.373 E(IMPR)=91.521 E(VDW )=1693.330 E(ELEC)=-25338.625 | | E(HARM)=1255.428 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=59.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14328.434 E(kin)=4623.044 temperature=269.355 | | Etotal =-18951.478 grad(E)=25.252 E(BOND)=1947.875 E(ANGL)=1266.701 | | E(DIHE)=624.615 E(IMPR)=85.106 E(VDW )=1794.190 E(ELEC)=-25752.647 | | E(HARM)=1004.757 E(CDIH)=12.125 E(NCS )=0.000 E(NOE )=65.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1048.627 E(kin)=255.707 temperature=14.898 | | Etotal =924.187 grad(E)=1.714 E(BOND)=159.169 E(ANGL)=136.961 | | E(DIHE)=6.725 E(IMPR)=4.904 E(VDW )=124.021 E(ELEC)=419.709 | | E(HARM)=398.752 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=2.988 | | 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 798600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13335.555 E(kin)=5199.825 temperature=302.961 | | Etotal =-18535.380 grad(E)=27.306 E(BOND)=2086.967 E(ANGL)=1478.711 | | E(DIHE)=639.216 E(IMPR)=95.937 E(VDW )=1892.186 E(ELEC)=-25868.805 | | E(HARM)=1065.204 E(CDIH)=10.207 E(NCS )=0.000 E(NOE )=64.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13057.512 E(kin)=5218.298 temperature=304.037 | | Etotal =-18275.810 grad(E)=26.982 E(BOND)=2121.901 E(ANGL)=1411.865 | | E(DIHE)=636.374 E(IMPR)=91.723 E(VDW )=1773.417 E(ELEC)=-25523.551 | | E(HARM)=1133.043 E(CDIH)=10.592 E(NCS )=0.000 E(NOE )=68.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.442 E(kin)=133.622 temperature=7.785 | | Etotal =227.724 grad(E)=0.936 E(BOND)=115.461 E(ANGL)=71.123 | | E(DIHE)=3.332 E(IMPR)=2.424 E(VDW )=60.552 E(ELEC)=203.691 | | E(HARM)=54.480 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=7.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13692.973 E(kin)=4920.671 temperature=286.696 | | Etotal =-18613.644 grad(E)=26.117 E(BOND)=2034.888 E(ANGL)=1339.283 | | E(DIHE)=630.494 E(IMPR)=88.415 E(VDW )=1783.803 E(ELEC)=-25638.099 | | E(HARM)=1068.900 E(CDIH)=11.359 E(NCS )=0.000 E(NOE )=67.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=982.941 E(kin)=360.836 temperature=21.024 | | Etotal =753.075 grad(E)=1.630 E(BOND)=164.025 E(ANGL)=131.059 | | E(DIHE)=7.920 E(IMPR)=5.090 E(VDW )=98.141 E(ELEC)=349.205 | | E(HARM)=291.719 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=5.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13221.440 E(kin)=5063.876 temperature=295.040 | | Etotal =-18285.315 grad(E)=27.029 E(BOND)=2082.263 E(ANGL)=1452.910 | | E(DIHE)=648.026 E(IMPR)=101.345 E(VDW )=1755.347 E(ELEC)=-25509.939 | | E(HARM)=1111.373 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=69.719 | | 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)=-13329.816 E(kin)=5125.320 temperature=298.620 | | Etotal =-18455.136 grad(E)=26.605 E(BOND)=2076.820 E(ANGL)=1396.513 | | E(DIHE)=641.382 E(IMPR)=94.213 E(VDW )=1804.707 E(ELEC)=-25668.360 | | E(HARM)=1118.464 E(CDIH)=9.172 E(NCS )=0.000 E(NOE )=71.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.199 E(kin)=99.762 temperature=5.813 | | Etotal =124.143 grad(E)=0.792 E(BOND)=100.289 E(ANGL)=61.605 | | E(DIHE)=2.674 E(IMPR)=4.225 E(VDW )=39.578 E(ELEC)=97.631 | | E(HARM)=30.236 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13571.921 E(kin)=4988.887 temperature=290.671 | | Etotal =-18560.808 grad(E)=26.280 E(BOND)=2048.865 E(ANGL)=1358.360 | | E(DIHE)=634.124 E(IMPR)=90.347 E(VDW )=1790.771 E(ELEC)=-25648.186 | | E(HARM)=1085.421 E(CDIH)=10.630 E(NCS )=0.000 E(NOE )=68.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=821.408 E(kin)=315.319 temperature=18.372 | | Etotal =623.540 grad(E)=1.426 E(BOND)=147.240 E(ANGL)=115.948 | | E(DIHE)=8.399 E(IMPR)=5.540 E(VDW )=83.907 E(ELEC)=290.993 | | E(HARM)=239.967 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=6.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13366.032 E(kin)=5379.390 temperature=313.423 | | Etotal =-18745.422 grad(E)=25.456 E(BOND)=1982.078 E(ANGL)=1321.194 | | E(DIHE)=630.583 E(IMPR)=98.668 E(VDW )=1774.925 E(ELEC)=-25698.565 | | E(HARM)=1067.822 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=67.600 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13261.538 E(kin)=5180.631 temperature=301.842 | | Etotal =-18442.169 grad(E)=26.628 E(BOND)=2080.055 E(ANGL)=1387.150 | | E(DIHE)=639.827 E(IMPR)=101.685 E(VDW )=1805.335 E(ELEC)=-25652.509 | | E(HARM)=1119.245 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=66.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.594 E(kin)=80.896 temperature=4.713 | | Etotal =101.123 grad(E)=0.678 E(BOND)=102.663 E(ANGL)=43.762 | | E(DIHE)=3.735 E(IMPR)=4.342 E(VDW )=15.673 E(ELEC)=95.411 | | E(HARM)=17.086 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=4.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13494.325 E(kin)=5036.823 temperature=293.464 | | Etotal =-18531.148 grad(E)=26.367 E(BOND)=2056.663 E(ANGL)=1365.557 | | E(DIHE)=635.549 E(IMPR)=93.182 E(VDW )=1794.412 E(ELEC)=-25649.267 | | E(HARM)=1093.877 E(CDIH)=10.674 E(NCS )=0.000 E(NOE )=68.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=724.289 E(kin)=288.269 temperature=16.796 | | Etotal =544.791 grad(E)=1.289 E(BOND)=138.119 E(ANGL)=103.523 | | E(DIHE)=7.905 E(IMPR)=7.199 E(VDW )=73.359 E(ELEC)=256.490 | | E(HARM)=208.508 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=5.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.16989 -2.96907 16.45952 velocity [A/ps] : 0.02389 -0.01095 0.01693 ang. mom. [amu A/ps] : -56375.63576 168827.55585 28085.63818 kin. ener. [Kcal/mol] : 0.33623 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.16989 -2.96907 16.45952 velocity [A/ps] : -0.03727 0.00789 -0.03764 ang. mom. [amu A/ps] : 106320.94122-244556.99360 -65256.75905 kin. ener. [Kcal/mol] : 0.98661 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.16989 -2.96907 16.45952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12935.234 E(kin)=6878.011 temperature=400.738 | | Etotal =-19813.245 grad(E)=24.916 E(BOND)=1982.078 E(ANGL)=1321.194 | | E(DIHE)=630.583 E(IMPR)=98.668 E(VDW )=1774.925 E(ELEC)=-25698.565 | | E(HARM)=0.000 E(CDIH)=10.272 E(NCS )=0.000 E(NOE )=67.600 | | 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 798718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9304.381 E(kin)=6653.942 temperature=387.683 | | Etotal =-15958.324 grad(E)=31.602 E(BOND)=2779.714 E(ANGL)=1871.865 | | E(DIHE)=644.809 E(IMPR)=121.100 E(VDW )=1551.005 E(ELEC)=-24662.355 | | E(HARM)=1641.743 E(CDIH)=21.859 E(NCS )=0.000 E(NOE )=71.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10855.344 E(kin)=6266.327 temperature=365.099 | | Etotal =-17121.671 grad(E)=29.758 E(BOND)=2473.818 E(ANGL)=1664.588 | | E(DIHE)=637.187 E(IMPR)=111.017 E(VDW )=1776.765 E(ELEC)=-25191.791 | | E(HARM)=1322.327 E(CDIH)=12.914 E(NCS )=0.000 E(NOE )=71.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1212.587 E(kin)=285.334 temperature=16.625 | | Etotal =1073.707 grad(E)=1.621 E(BOND)=166.995 E(ANGL)=149.822 | | E(DIHE)=3.734 E(IMPR)=11.178 E(VDW )=144.315 E(ELEC)=378.076 | | E(HARM)=557.029 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=7.511 | | 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 797684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9659.099 E(kin)=6866.877 temperature=400.089 | | Etotal =-16525.976 grad(E)=32.031 E(BOND)=2619.819 E(ANGL)=1916.815 | | E(DIHE)=658.053 E(IMPR)=117.164 E(VDW )=1878.668 E(ELEC)=-25200.761 | | E(HARM)=1398.451 E(CDIH)=9.442 E(NCS )=0.000 E(NOE )=76.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9348.977 E(kin)=6931.452 temperature=403.851 | | Etotal =-16280.429 grad(E)=31.560 E(BOND)=2689.230 E(ANGL)=1837.409 | | E(DIHE)=651.609 E(IMPR)=110.796 E(VDW )=1732.138 E(ELEC)=-24852.735 | | E(HARM)=1460.769 E(CDIH)=13.901 E(NCS )=0.000 E(NOE )=76.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.943 E(kin)=133.607 temperature=7.784 | | Etotal =246.202 grad(E)=0.725 E(BOND)=103.858 E(ANGL)=77.379 | | E(DIHE)=4.910 E(IMPR)=5.047 E(VDW )=91.607 E(ELEC)=216.194 | | E(HARM)=68.534 E(CDIH)=3.891 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10102.160 E(kin)=6598.890 temperature=384.475 | | Etotal =-16701.050 grad(E)=30.659 E(BOND)=2581.524 E(ANGL)=1750.999 | | E(DIHE)=644.398 E(IMPR)=110.906 E(VDW )=1754.451 E(ELEC)=-25022.263 | | E(HARM)=1391.548 E(CDIH)=13.407 E(NCS )=0.000 E(NOE )=73.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1147.866 E(kin)=400.288 temperature=23.322 | | Etotal =885.242 grad(E)=1.545 E(BOND)=175.891 E(ANGL)=147.255 | | E(DIHE)=8.428 E(IMPR)=8.673 E(VDW )=122.912 E(ELEC)=351.540 | | E(HARM)=402.841 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=6.796 | | 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 797825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9440.592 E(kin)=6776.880 temperature=394.846 | | Etotal =-16217.472 grad(E)=31.508 E(BOND)=2699.642 E(ANGL)=1785.976 | | E(DIHE)=655.714 E(IMPR)=111.355 E(VDW )=1774.573 E(ELEC)=-24853.681 | | E(HARM)=1519.270 E(CDIH)=17.598 E(NCS )=0.000 E(NOE )=72.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9629.424 E(kin)=6824.671 temperature=397.630 | | Etotal =-16454.095 grad(E)=31.220 E(BOND)=2655.545 E(ANGL)=1790.820 | | E(DIHE)=655.640 E(IMPR)=103.143 E(VDW )=1824.536 E(ELEC)=-25052.915 | | E(HARM)=1482.172 E(CDIH)=12.601 E(NCS )=0.000 E(NOE )=74.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.937 E(kin)=108.743 temperature=6.336 | | Etotal =166.954 grad(E)=0.823 E(BOND)=73.232 E(ANGL)=70.533 | | E(DIHE)=1.828 E(IMPR)=5.189 E(VDW )=27.846 E(ELEC)=89.816 | | E(HARM)=54.636 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=6.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9944.581 E(kin)=6674.150 temperature=388.860 | | Etotal =-16618.732 grad(E)=30.846 E(BOND)=2606.198 E(ANGL)=1764.273 | | E(DIHE)=648.146 E(IMPR)=108.319 E(VDW )=1777.813 E(ELEC)=-25032.481 | | E(HARM)=1421.756 E(CDIH)=13.139 E(NCS )=0.000 E(NOE )=74.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=965.120 E(kin)=349.415 temperature=20.358 | | Etotal =738.430 grad(E)=1.374 E(BOND)=153.721 E(ANGL)=128.322 | | E(DIHE)=8.749 E(IMPR)=8.516 E(VDW )=106.871 E(ELEC)=292.035 | | E(HARM)=333.178 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=6.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9716.744 E(kin)=7173.773 temperature=417.970 | | Etotal =-16890.517 grad(E)=29.548 E(BOND)=2507.474 E(ANGL)=1713.637 | | E(DIHE)=645.664 E(IMPR)=109.406 E(VDW )=1783.159 E(ELEC)=-25091.288 | | E(HARM)=1365.079 E(CDIH)=14.781 E(NCS )=0.000 E(NOE )=61.571 | | 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)=-9512.450 E(kin)=6920.848 temperature=403.234 | | Etotal =-16433.298 grad(E)=31.269 E(BOND)=2656.359 E(ANGL)=1794.998 | | E(DIHE)=651.602 E(IMPR)=105.606 E(VDW )=1796.294 E(ELEC)=-24999.896 | | E(HARM)=1478.166 E(CDIH)=15.713 E(NCS )=0.000 E(NOE )=67.861 | | 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)=80.366 E(kin)=113.005 temperature=6.584 | | Etotal =160.962 grad(E)=0.896 E(BOND)=99.715 E(ANGL)=70.619 | | E(DIHE)=4.787 E(IMPR)=3.157 E(VDW )=28.319 E(ELEC)=91.048 | | E(HARM)=43.969 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=5.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9836.549 E(kin)=6735.825 temperature=392.454 | | Etotal =-16572.373 grad(E)=30.952 E(BOND)=2618.738 E(ANGL)=1771.954 | | E(DIHE)=649.010 E(IMPR)=107.641 E(VDW )=1782.433 E(ELEC)=-25024.334 | | E(HARM)=1435.859 E(CDIH)=13.782 E(NCS )=0.000 E(NOE )=72.545 | | 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 200 steps ----------------------- | E(kin)+E(total)=857.450 E(kin)=325.840 temperature=18.985 | | Etotal =649.526 grad(E)=1.285 E(BOND)=143.806 E(ANGL)=117.361 | | E(DIHE)=8.086 E(IMPR)=7.633 E(VDW )=93.972 E(ELEC)=257.362 | | E(HARM)=290.406 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=7.018 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17296 -2.97074 16.45608 velocity [A/ps] : -0.00945 -0.00689 0.00882 ang. mom. [amu A/ps] : -49576.47903 -23256.46760-177182.85496 kin. ener. [Kcal/mol] : 0.07383 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2245 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17296 -2.97074 16.45608 velocity [A/ps] : -0.08377 0.01808 0.02148 ang. mom. [amu A/ps] : 152569.65872 3332.60484 -7899.02365 kin. ener. [Kcal/mol] : 2.68584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17296 -2.97074 16.45608 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9467.394 E(kin)=8788.201 temperature=512.032 | | Etotal =-18255.596 grad(E)=29.026 E(BOND)=2507.474 E(ANGL)=1713.637 | | E(DIHE)=645.664 E(IMPR)=109.406 E(VDW )=1783.159 E(ELEC)=-25091.288 | | E(HARM)=0.000 E(CDIH)=14.781 E(NCS )=0.000 E(NOE )=61.571 | | 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 797801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5423.839 E(kin)=8311.097 temperature=484.235 | | Etotal =-13734.937 grad(E)=36.206 E(BOND)=3280.676 E(ANGL)=2298.710 | | E(DIHE)=656.973 E(IMPR)=138.795 E(VDW )=1555.684 E(ELEC)=-23813.590 | | E(HARM)=2054.239 E(CDIH)=19.671 E(NCS )=0.000 E(NOE )=73.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7269.943 E(kin)=7911.748 temperature=460.967 | | Etotal =-15181.691 grad(E)=33.961 E(BOND)=2998.348 E(ANGL)=2090.626 | | E(DIHE)=653.206 E(IMPR)=115.602 E(VDW )=1718.055 E(ELEC)=-24459.790 | | E(HARM)=1605.960 E(CDIH)=17.036 E(NCS )=0.000 E(NOE )=79.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1368.388 E(kin)=318.033 temperature=18.530 | | Etotal =1274.862 grad(E)=1.808 E(BOND)=191.162 E(ANGL)=176.840 | | E(DIHE)=2.265 E(IMPR)=11.991 E(VDW )=127.912 E(ELEC)=413.410 | | E(HARM)=685.609 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=6.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5839.896 E(kin)=8583.988 temperature=500.134 | | Etotal =-14423.884 grad(E)=36.435 E(BOND)=3149.558 E(ANGL)=2330.859 | | E(DIHE)=664.213 E(IMPR)=116.910 E(VDW )=1832.290 E(ELEC)=-24391.562 | | E(HARM)=1761.816 E(CDIH)=20.819 E(NCS )=0.000 E(NOE )=91.211 | | 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)=-5504.792 E(kin)=8659.447 temperature=504.531 | | Etotal =-14164.238 grad(E)=35.895 E(BOND)=3253.675 E(ANGL)=2282.559 | | E(DIHE)=659.784 E(IMPR)=126.365 E(VDW )=1700.378 E(ELEC)=-24092.180 | | E(HARM)=1807.020 E(CDIH)=15.798 E(NCS )=0.000 E(NOE )=82.363 | | 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)=203.434 E(kin)=168.390 temperature=9.811 | | Etotal =288.547 grad(E)=0.999 E(BOND)=103.794 E(ANGL)=109.747 | | E(DIHE)=2.106 E(IMPR)=5.226 E(VDW )=92.600 E(ELEC)=214.752 | | E(HARM)=98.349 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=5.912 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6387.367 E(kin)=8285.597 temperature=482.749 | | Etotal =-14672.965 grad(E)=34.928 E(BOND)=3126.011 E(ANGL)=2186.593 | | E(DIHE)=656.495 E(IMPR)=120.983 E(VDW )=1709.216 E(ELEC)=-24275.985 | | E(HARM)=1706.490 E(CDIH)=16.417 E(NCS )=0.000 E(NOE )=80.814 | | 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 100 steps ----------------------- | E(kin)+E(total)=1317.526 E(kin)=452.232 temperature=26.349 | | Etotal =1055.021 grad(E)=1.752 E(BOND)=199.890 E(ANGL)=175.693 | | E(DIHE)=3.950 E(IMPR)=10.701 E(VDW )=112.010 E(ELEC)=377.223 | | E(HARM)=499.973 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=6.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5721.899 E(kin)=8443.572 temperature=491.953 | | Etotal =-14165.471 grad(E)=35.539 E(BOND)=3217.687 E(ANGL)=2218.072 | | E(DIHE)=671.115 E(IMPR)=124.004 E(VDW )=1771.339 E(ELEC)=-24085.500 | | E(HARM)=1833.587 E(CDIH)=12.525 E(NCS )=0.000 E(NOE )=71.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5833.569 E(kin)=8555.890 temperature=498.497 | | Etotal =-14389.459 grad(E)=35.473 E(BOND)=3200.330 E(ANGL)=2237.028 | | E(DIHE)=666.466 E(IMPR)=123.031 E(VDW )=1791.797 E(ELEC)=-24299.956 | | E(HARM)=1796.611 E(CDIH)=17.866 E(NCS )=0.000 E(NOE )=77.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.397 E(kin)=117.821 temperature=6.865 | | Etotal =134.651 grad(E)=0.759 E(BOND)=95.613 E(ANGL)=80.987 | | E(DIHE)=3.352 E(IMPR)=4.195 E(VDW )=35.476 E(ELEC)=84.346 | | E(HARM)=24.982 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=7.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6202.768 E(kin)=8375.695 temperature=487.998 | | Etotal =-14578.463 grad(E)=35.110 E(BOND)=3150.784 E(ANGL)=2203.404 | | E(DIHE)=659.819 E(IMPR)=121.666 E(VDW )=1736.743 E(ELEC)=-24283.975 | | E(HARM)=1736.530 E(CDIH)=16.900 E(NCS )=0.000 E(NOE )=79.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1107.263 E(kin)=396.491 temperature=23.101 | | Etotal =875.186 grad(E)=1.518 E(BOND)=175.818 E(ANGL)=152.742 | | E(DIHE)=6.020 E(IMPR)=9.118 E(VDW )=101.485 E(ELEC)=312.032 | | E(HARM)=410.684 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=7.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5954.611 E(kin)=8948.070 temperature=521.347 | | Etotal =-14902.682 grad(E)=34.026 E(BOND)=2997.809 E(ANGL)=2132.809 | | E(DIHE)=668.247 E(IMPR)=121.436 E(VDW )=1732.710 E(ELEC)=-24292.383 | | E(HARM)=1658.687 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=68.436 | | 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)=-5741.176 E(kin)=8632.907 temperature=502.984 | | Etotal =-14374.083 grad(E)=35.466 E(BOND)=3209.265 E(ANGL)=2269.959 | | E(DIHE)=668.889 E(IMPR)=124.483 E(VDW )=1769.747 E(ELEC)=-24315.808 | | E(HARM)=1804.925 E(CDIH)=16.885 E(NCS )=0.000 E(NOE )=77.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.559 E(kin)=126.439 temperature=7.367 | | Etotal =182.064 grad(E)=0.744 E(BOND)=108.666 E(ANGL)=76.786 | | E(DIHE)=5.496 E(IMPR)=4.211 E(VDW )=42.456 E(ELEC)=127.627 | | E(HARM)=55.772 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=5.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6087.370 E(kin)=8439.998 temperature=491.745 | | Etotal =-14527.368 grad(E)=35.199 E(BOND)=3165.404 E(ANGL)=2220.043 | | E(DIHE)=662.086 E(IMPR)=122.370 E(VDW )=1744.994 E(ELEC)=-24291.933 | | E(HARM)=1753.629 E(CDIH)=16.896 E(NCS )=0.000 E(NOE )=79.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=980.620 E(kin)=366.476 temperature=21.352 | | Etotal =768.493 grad(E)=1.375 E(BOND)=163.638 E(ANGL)=140.720 | | E(DIHE)=7.082 E(IMPR)=8.263 E(VDW )=91.538 E(ELEC)=278.002 | | E(HARM)=357.981 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=6.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.01005 0.01024 -0.02557 ang. mom. [amu A/ps] :-251536.75520 324808.12801 61955.12403 kin. ener. [Kcal/mol] : 0.29569 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: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 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= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.01242 -0.00678 0.01815 ang. mom. [amu A/ps] : 57098.39185 129717.52131 199029.22579 kin. ener. [Kcal/mol] : 0.18226 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/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 14836 exclusions, 5043 interactions(1-4) and 9793 GB exclusions NBONDS: found 796515 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)=-6687.988 E(kin)=8536.886 temperature=497.390 | | Etotal =-15224.874 grad(E)=33.558 E(BOND)=2997.809 E(ANGL)=2132.809 | | E(DIHE)=2004.742 E(IMPR)=121.436 E(VDW )=1732.710 E(ELEC)=-24292.383 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=68.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5202.148 E(kin)=8453.584 temperature=492.536 | | Etotal =-13655.733 grad(E)=35.436 E(BOND)=3182.134 E(ANGL)=2400.659 | | E(DIHE)=1818.189 E(IMPR)=151.856 E(VDW )=1435.415 E(ELEC)=-22752.366 | | E(HARM)=0.000 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=98.538 | | 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)=-5949.057 E(kin)=8397.090 temperature=489.245 | | Etotal =-14346.147 grad(E)=34.692 E(BOND)=3123.924 E(ANGL)=2310.870 | | E(DIHE)=1886.686 E(IMPR)=136.481 E(VDW )=1746.864 E(ELEC)=-23656.040 | | E(HARM)=0.000 E(CDIH)=20.542 E(NCS )=0.000 E(NOE )=84.526 | | 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)=496.448 E(kin)=105.369 temperature=6.139 | | Etotal =505.221 grad(E)=0.592 E(BOND)=90.469 E(ANGL)=88.864 | | E(DIHE)=42.893 E(IMPR)=9.679 E(VDW )=146.877 E(ELEC)=516.001 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=7.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4546.672 E(kin)=8580.818 temperature=499.950 | | Etotal =-13127.490 grad(E)=36.623 E(BOND)=3148.438 E(ANGL)=2598.394 | | E(DIHE)=1867.582 E(IMPR)=170.923 E(VDW )=699.287 E(ELEC)=-21738.056 | | E(HARM)=0.000 E(CDIH)=27.847 E(NCS )=0.000 E(NOE )=98.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4842.429 E(kin)=8509.461 temperature=495.792 | | Etotal =-13351.891 grad(E)=35.678 E(BOND)=3219.274 E(ANGL)=2523.619 | | E(DIHE)=1846.110 E(IMPR)=160.042 E(VDW )=1042.565 E(ELEC)=-22255.029 | | E(HARM)=0.000 E(CDIH)=20.291 E(NCS )=0.000 E(NOE )=91.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=210.008 E(kin)=85.022 temperature=4.954 | | Etotal =214.224 grad(E)=0.572 E(BOND)=68.463 E(ANGL)=76.242 | | E(DIHE)=16.749 E(IMPR)=9.771 E(VDW )=196.919 E(ELEC)=311.929 | | E(HARM)=0.000 E(CDIH)=7.182 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5395.743 E(kin)=8453.276 temperature=492.518 | | Etotal =-13849.019 grad(E)=35.185 E(BOND)=3171.599 E(ANGL)=2417.244 | | E(DIHE)=1866.398 E(IMPR)=148.262 E(VDW )=1394.715 E(ELEC)=-22955.534 | | E(HARM)=0.000 E(CDIH)=20.417 E(NCS )=0.000 E(NOE )=87.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=671.891 E(kin)=111.007 temperature=6.468 | | Etotal =630.640 grad(E)=0.763 E(BOND)=93.321 E(ANGL)=134.797 | | E(DIHE)=38.363 E(IMPR)=15.276 E(VDW )=392.663 E(ELEC)=820.053 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=8.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4085.317 E(kin)=8572.452 temperature=499.462 | | Etotal =-12657.769 grad(E)=36.982 E(BOND)=3160.029 E(ANGL)=2705.559 | | E(DIHE)=1864.775 E(IMPR)=179.960 E(VDW )=666.988 E(ELEC)=-21339.970 | | E(HARM)=0.000 E(CDIH)=23.155 E(NCS )=0.000 E(NOE )=81.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4309.568 E(kin)=8526.504 temperature=496.785 | | Etotal =-12836.072 grad(E)=36.158 E(BOND)=3264.037 E(ANGL)=2602.733 | | E(DIHE)=1879.072 E(IMPR)=177.769 E(VDW )=696.754 E(ELEC)=-21568.546 | | E(HARM)=0.000 E(CDIH)=23.664 E(NCS )=0.000 E(NOE )=88.445 | | 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)=148.606 E(kin)=97.532 temperature=5.683 | | Etotal =165.513 grad(E)=0.674 E(BOND)=69.428 E(ANGL)=77.637 | | E(DIHE)=16.559 E(IMPR)=6.595 E(VDW )=25.954 E(ELEC)=115.665 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=4.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5033.685 E(kin)=8477.685 temperature=493.941 | | Etotal =-13511.370 grad(E)=35.509 E(BOND)=3202.411 E(ANGL)=2479.074 | | E(DIHE)=1870.623 E(IMPR)=158.098 E(VDW )=1162.061 E(ELEC)=-22493.205 | | E(HARM)=0.000 E(CDIH)=21.499 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 150 steps ----------------------- | E(kin)+E(total)=755.309 E(kin)=112.149 temperature=6.534 | | Etotal =708.719 grad(E)=0.866 E(BOND)=96.496 E(ANGL)=147.542 | | E(DIHE)=33.291 E(IMPR)=19.067 E(VDW )=459.640 E(ELEC)=938.233 | | E(HARM)=0.000 E(CDIH)=6.516 E(NCS )=0.000 E(NOE )=7.714 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4029.987 E(kin)=8587.576 temperature=500.343 | | Etotal =-12617.563 grad(E)=36.332 E(BOND)=3259.421 E(ANGL)=2668.502 | | E(DIHE)=1856.137 E(IMPR)=183.596 E(VDW )=629.818 E(ELEC)=-21336.791 | | E(HARM)=0.000 E(CDIH)=22.889 E(NCS )=0.000 E(NOE )=98.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4081.503 E(kin)=8573.535 temperature=499.525 | | Etotal =-12655.039 grad(E)=36.315 E(BOND)=3269.444 E(ANGL)=2621.668 | | E(DIHE)=1878.771 E(IMPR)=172.143 E(VDW )=580.855 E(ELEC)=-21282.180 | | E(HARM)=0.000 E(CDIH)=20.333 E(NCS )=0.000 E(NOE )=83.926 | | 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)=29.497 E(kin)=89.179 temperature=5.196 | | Etotal =94.760 grad(E)=0.587 E(BOND)=67.863 E(ANGL)=69.957 | | E(DIHE)=13.490 E(IMPR)=5.507 E(VDW )=47.865 E(ELEC)=56.871 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=7.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4795.639 E(kin)=8501.648 temperature=495.337 | | Etotal =-13297.287 grad(E)=35.711 E(BOND)=3219.170 E(ANGL)=2514.722 | | E(DIHE)=1872.660 E(IMPR)=161.609 E(VDW )=1016.760 E(ELEC)=-22190.449 | | E(HARM)=0.000 E(CDIH)=21.208 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=773.359 E(kin)=114.647 temperature=6.680 | | Etotal =718.645 grad(E)=0.878 E(BOND)=94.749 E(ANGL)=146.159 | | E(DIHE)=29.819 E(IMPR)=17.811 E(VDW )=471.553 E(ELEC)=967.472 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=7.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3965.266 E(kin)=8627.235 temperature=502.654 | | Etotal =-12592.501 grad(E)=35.799 E(BOND)=3284.598 E(ANGL)=2640.794 | | E(DIHE)=1834.941 E(IMPR)=175.405 E(VDW )=540.753 E(ELEC)=-21184.542 | | E(HARM)=0.000 E(CDIH)=19.454 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3970.395 E(kin)=8574.453 temperature=499.579 | | Etotal =-12544.848 grad(E)=36.359 E(BOND)=3290.088 E(ANGL)=2650.528 | | E(DIHE)=1859.050 E(IMPR)=179.847 E(VDW )=588.143 E(ELEC)=-21228.399 | | E(HARM)=0.000 E(CDIH)=24.262 E(NCS )=0.000 E(NOE )=91.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.564 E(kin)=75.424 temperature=4.394 | | Etotal =85.675 grad(E)=0.520 E(BOND)=66.081 E(ANGL)=63.005 | | E(DIHE)=12.485 E(IMPR)=6.258 E(VDW )=38.123 E(ELEC)=68.780 | | E(HARM)=0.000 E(CDIH)=6.472 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4630.591 E(kin)=8516.209 temperature=496.185 | | Etotal =-13146.799 grad(E)=35.840 E(BOND)=3233.353 E(ANGL)=2541.884 | | E(DIHE)=1869.938 E(IMPR)=165.257 E(VDW )=931.036 E(ELEC)=-21998.039 | | E(HARM)=0.000 E(CDIH)=21.819 E(NCS )=0.000 E(NOE )=87.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=766.711 E(kin)=111.808 temperature=6.514 | | Etotal =710.785 grad(E)=0.859 E(BOND)=94.127 E(ANGL)=144.342 | | E(DIHE)=27.787 E(IMPR)=17.744 E(VDW )=455.603 E(ELEC)=947.542 | | E(HARM)=0.000 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=8.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3914.484 E(kin)=8529.833 temperature=496.979 | | Etotal =-12444.317 grad(E)=36.118 E(BOND)=3365.809 E(ANGL)=2537.656 | | E(DIHE)=1874.828 E(IMPR)=172.952 E(VDW )=442.818 E(ELEC)=-20957.433 | | E(HARM)=0.000 E(CDIH)=17.699 E(NCS )=0.000 E(NOE )=101.354 | | 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)=-3944.439 E(kin)=8572.664 temperature=499.474 | | Etotal =-12517.103 grad(E)=36.325 E(BOND)=3286.183 E(ANGL)=2633.911 | | E(DIHE)=1845.084 E(IMPR)=174.547 E(VDW )=553.615 E(ELEC)=-21122.535 | | E(HARM)=0.000 E(CDIH)=17.936 E(NCS )=0.000 E(NOE )=94.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.597 E(kin)=69.222 temperature=4.033 | | Etotal =75.321 grad(E)=0.398 E(BOND)=64.066 E(ANGL)=56.932 | | E(DIHE)=12.187 E(IMPR)=5.033 E(VDW )=55.916 E(ELEC)=92.133 | | E(HARM)=0.000 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=13.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4516.232 E(kin)=8525.618 temperature=496.733 | | Etotal =-13041.850 grad(E)=35.921 E(BOND)=3242.158 E(ANGL)=2557.222 | | E(DIHE)=1865.795 E(IMPR)=166.805 E(VDW )=868.133 E(ELEC)=-21852.121 | | E(HARM)=0.000 E(CDIH)=21.172 E(NCS )=0.000 E(NOE )=88.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=745.263 E(kin)=107.976 temperature=6.291 | | Etotal =690.674 grad(E)=0.821 E(BOND)=91.951 E(ANGL)=138.126 | | E(DIHE)=27.459 E(IMPR)=16.691 E(VDW )=439.641 E(ELEC)=925.240 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=9.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3755.317 E(kin)=8558.871 temperature=498.671 | | Etotal =-12314.188 grad(E)=36.360 E(BOND)=3255.601 E(ANGL)=2642.579 | | E(DIHE)=1874.601 E(IMPR)=185.606 E(VDW )=604.490 E(ELEC)=-21003.933 | | E(HARM)=0.000 E(CDIH)=32.006 E(NCS )=0.000 E(NOE )=94.861 | | 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)=-3814.782 E(kin)=8562.982 temperature=498.910 | | Etotal =-12377.763 grad(E)=36.464 E(BOND)=3284.117 E(ANGL)=2653.782 | | E(DIHE)=1872.785 E(IMPR)=181.452 E(VDW )=499.731 E(ELEC)=-20989.481 | | E(HARM)=0.000 E(CDIH)=22.191 E(NCS )=0.000 E(NOE )=97.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.787 E(kin)=54.257 temperature=3.161 | | Etotal =66.229 grad(E)=0.318 E(BOND)=62.116 E(ANGL)=40.409 | | E(DIHE)=8.876 E(IMPR)=5.174 E(VDW )=60.719 E(ELEC)=57.457 | | E(HARM)=0.000 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=6.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4416.025 E(kin)=8530.956 temperature=497.044 | | Etotal =-12946.980 grad(E)=35.999 E(BOND)=3248.152 E(ANGL)=2571.016 | | E(DIHE)=1866.794 E(IMPR)=168.897 E(VDW )=815.504 E(ELEC)=-21728.887 | | E(HARM)=0.000 E(CDIH)=21.317 E(NCS )=0.000 E(NOE )=90.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=732.518 E(kin)=102.882 temperature=5.994 | | Etotal =680.816 grad(E)=0.792 E(BOND)=89.521 E(ANGL)=133.147 | | E(DIHE)=25.759 E(IMPR)=16.397 E(VDW )=427.572 E(ELEC)=908.497 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=9.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3807.202 E(kin)=8576.538 temperature=499.700 | | Etotal =-12383.740 grad(E)=36.222 E(BOND)=3304.048 E(ANGL)=2616.764 | | E(DIHE)=1845.180 E(IMPR)=180.817 E(VDW )=640.673 E(ELEC)=-21064.254 | | E(HARM)=0.000 E(CDIH)=14.196 E(NCS )=0.000 E(NOE )=78.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3818.803 E(kin)=8588.619 temperature=500.404 | | Etotal =-12407.422 grad(E)=36.451 E(BOND)=3302.855 E(ANGL)=2633.280 | | E(DIHE)=1855.422 E(IMPR)=171.374 E(VDW )=578.834 E(ELEC)=-21061.239 | | E(HARM)=0.000 E(CDIH)=19.338 E(NCS )=0.000 E(NOE )=92.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.264 E(kin)=50.455 temperature=2.940 | | Etotal =62.069 grad(E)=0.261 E(BOND)=58.517 E(ANGL)=45.750 | | E(DIHE)=9.835 E(IMPR)=5.020 E(VDW )=24.675 E(ELEC)=54.509 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=4.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4341.372 E(kin)=8538.164 temperature=497.464 | | Etotal =-12879.536 grad(E)=36.055 E(BOND)=3254.990 E(ANGL)=2578.799 | | E(DIHE)=1865.373 E(IMPR)=169.207 E(VDW )=785.920 E(ELEC)=-21645.431 | | E(HARM)=0.000 E(CDIH)=21.070 E(NCS )=0.000 E(NOE )=90.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=713.311 E(kin)=99.717 temperature=5.810 | | Etotal =661.736 grad(E)=0.762 E(BOND)=88.133 E(ANGL)=127.271 | | E(DIHE)=24.634 E(IMPR)=15.462 E(VDW )=407.637 E(ELEC)=878.249 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=9.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3768.076 E(kin)=8565.180 temperature=499.038 | | Etotal =-12333.257 grad(E)=36.497 E(BOND)=3294.603 E(ANGL)=2670.372 | | E(DIHE)=1850.496 E(IMPR)=181.367 E(VDW )=666.605 E(ELEC)=-21109.545 | | E(HARM)=0.000 E(CDIH)=15.455 E(NCS )=0.000 E(NOE )=97.390 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3768.831 E(kin)=8578.069 temperature=499.789 | | Etotal =-12346.900 grad(E)=36.476 E(BOND)=3304.671 E(ANGL)=2641.119 | | E(DIHE)=1863.560 E(IMPR)=177.233 E(VDW )=664.746 E(ELEC)=-21106.326 | | E(HARM)=0.000 E(CDIH)=17.947 E(NCS )=0.000 E(NOE )=90.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.138 E(kin)=51.227 temperature=2.985 | | Etotal =51.479 grad(E)=0.252 E(BOND)=66.382 E(ANGL)=48.627 | | E(DIHE)=12.885 E(IMPR)=3.230 E(VDW )=33.148 E(ELEC)=58.756 | | E(HARM)=0.000 E(CDIH)=4.662 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 450 steps ----------------------------- | E(kin)+E(total)=-4277.756 E(kin)=8542.598 temperature=497.723 | | Etotal =-12820.354 grad(E)=36.102 E(BOND)=3260.510 E(ANGL)=2585.723 | | E(DIHE)=1865.171 E(IMPR)=170.099 E(VDW )=772.456 E(ELEC)=-21585.531 | | E(HARM)=0.000 E(CDIH)=20.723 E(NCS )=0.000 E(NOE )=90.494 | | 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 450 steps ----------------------- | E(kin)+E(total)=696.197 E(kin)=96.372 temperature=5.615 | | Etotal =646.184 grad(E)=0.735 E(BOND)=87.395 E(ANGL)=122.656 | | E(DIHE)=23.625 E(IMPR)=14.834 E(VDW )=386.364 E(ELEC)=845.403 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=9.146 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3784.156 E(kin)=8477.581 temperature=493.935 | | Etotal =-12261.737 grad(E)=36.665 E(BOND)=3378.049 E(ANGL)=2686.162 | | E(DIHE)=1845.816 E(IMPR)=181.612 E(VDW )=566.719 E(ELEC)=-21028.452 | | E(HARM)=0.000 E(CDIH)=17.001 E(NCS )=0.000 E(NOE )=91.357 | | 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)=-3747.637 E(kin)=8582.162 temperature=500.028 | | Etotal =-12329.799 grad(E)=36.467 E(BOND)=3295.240 E(ANGL)=2635.328 | | E(DIHE)=1853.462 E(IMPR)=174.902 E(VDW )=590.447 E(ELEC)=-21002.267 | | E(HARM)=0.000 E(CDIH)=19.618 E(NCS )=0.000 E(NOE )=103.473 | | 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)=33.273 E(kin)=49.506 temperature=2.884 | | Etotal =56.375 grad(E)=0.206 E(BOND)=62.424 E(ANGL)=39.486 | | E(DIHE)=21.507 E(IMPR)=3.731 E(VDW )=52.998 E(ELEC)=88.790 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=10.908 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4224.744 E(kin)=8546.554 temperature=497.953 | | Etotal =-12771.298 grad(E)=36.139 E(BOND)=3263.983 E(ANGL)=2590.684 | | E(DIHE)=1864.000 E(IMPR)=170.579 E(VDW )=754.255 E(ELEC)=-21527.204 | | E(HARM)=0.000 E(CDIH)=20.612 E(NCS )=0.000 E(NOE )=91.792 | | 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 500 steps ----------------------- | E(kin)+E(total)=679.429 E(kin)=93.513 temperature=5.448 | | Etotal =630.694 grad(E)=0.709 E(BOND)=85.862 E(ANGL)=117.972 | | E(DIHE)=23.684 E(IMPR)=14.195 E(VDW )=370.960 E(ELEC)=821.366 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=10.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3571.533 E(kin)=8561.490 temperature=498.823 | | Etotal =-12133.023 grad(E)=36.810 E(BOND)=3386.267 E(ANGL)=2681.224 | | E(DIHE)=1855.809 E(IMPR)=179.037 E(VDW )=618.107 E(ELEC)=-20966.729 | | E(HARM)=0.000 E(CDIH)=23.623 E(NCS )=0.000 E(NOE )=89.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3732.709 E(kin)=8558.312 temperature=498.638 | | Etotal =-12291.021 grad(E)=36.419 E(BOND)=3286.964 E(ANGL)=2615.216 | | E(DIHE)=1841.988 E(IMPR)=176.971 E(VDW )=604.906 E(ELEC)=-20929.508 | | E(HARM)=0.000 E(CDIH)=21.533 E(NCS )=0.000 E(NOE )=90.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.740 E(kin)=53.569 temperature=3.121 | | Etotal =105.192 grad(E)=0.268 E(BOND)=58.764 E(ANGL)=37.439 | | E(DIHE)=16.726 E(IMPR)=5.574 E(VDW )=25.498 E(ELEC)=68.153 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=5.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4180.014 E(kin)=8547.623 temperature=498.015 | | Etotal =-12727.637 grad(E)=36.164 E(BOND)=3266.072 E(ANGL)=2592.914 | | E(DIHE)=1861.999 E(IMPR)=171.160 E(VDW )=740.678 E(ELEC)=-21472.868 | | E(HARM)=0.000 E(CDIH)=20.696 E(NCS )=0.000 E(NOE )=91.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=663.466 E(kin)=90.676 temperature=5.283 | | Etotal =617.805 grad(E)=0.686 E(BOND)=84.022 E(ANGL)=113.266 | | E(DIHE)=23.988 E(IMPR)=13.762 E(VDW )=356.376 E(ELEC)=802.033 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=9.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3552.758 E(kin)=8519.730 temperature=496.390 | | Etotal =-12072.488 grad(E)=36.578 E(BOND)=3332.321 E(ANGL)=2720.092 | | E(DIHE)=1872.564 E(IMPR)=201.952 E(VDW )=531.961 E(ELEC)=-20831.540 | | E(HARM)=0.000 E(CDIH)=23.867 E(NCS )=0.000 E(NOE )=76.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3575.680 E(kin)=8578.300 temperature=499.803 | | Etotal =-12153.980 grad(E)=36.499 E(BOND)=3288.725 E(ANGL)=2643.320 | | E(DIHE)=1864.496 E(IMPR)=179.297 E(VDW )=529.314 E(ELEC)=-20775.181 | | E(HARM)=0.000 E(CDIH)=18.397 E(NCS )=0.000 E(NOE )=97.654 | | 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)=21.511 E(kin)=49.595 temperature=2.890 | | Etotal =53.418 grad(E)=0.233 E(BOND)=58.747 E(ANGL)=38.426 | | E(DIHE)=11.452 E(IMPR)=11.084 E(VDW )=52.492 E(ELEC)=66.089 | | E(HARM)=0.000 E(CDIH)=4.579 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 600 steps ----------------------------- | E(kin)+E(total)=-4129.653 E(kin)=8550.179 temperature=498.164 | | Etotal =-12679.832 grad(E)=36.192 E(BOND)=3267.960 E(ANGL)=2597.114 | | E(DIHE)=1862.207 E(IMPR)=171.838 E(VDW )=723.065 E(ELEC)=-21414.728 | | E(HARM)=0.000 E(CDIH)=20.504 E(NCS )=0.000 E(NOE )=92.207 | | 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 600 steps ----------------------- | E(kin)+E(total)=656.843 E(kin)=88.396 temperature=5.150 | | Etotal =612.578 grad(E)=0.666 E(BOND)=82.451 E(ANGL)=109.897 | | E(DIHE)=23.214 E(IMPR)=13.744 E(VDW )=346.501 E(ELEC)=791.960 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=9.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3587.224 E(kin)=8558.699 temperature=498.661 | | Etotal =-12145.924 grad(E)=36.626 E(BOND)=3283.823 E(ANGL)=2697.757 | | E(DIHE)=1850.402 E(IMPR)=180.664 E(VDW )=627.826 E(ELEC)=-20915.955 | | E(HARM)=0.000 E(CDIH)=26.583 E(NCS )=0.000 E(NOE )=102.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3541.035 E(kin)=8587.166 temperature=500.319 | | Etotal =-12128.202 grad(E)=36.547 E(BOND)=3288.689 E(ANGL)=2675.903 | | E(DIHE)=1870.539 E(IMPR)=185.886 E(VDW )=538.069 E(ELEC)=-20798.830 | | E(HARM)=0.000 E(CDIH)=19.904 E(NCS )=0.000 E(NOE )=91.638 | | 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)=50.164 E(kin)=57.018 temperature=3.322 | | Etotal =72.694 grad(E)=0.171 E(BOND)=52.055 E(ANGL)=37.526 | | E(DIHE)=11.509 E(IMPR)=11.982 E(VDW )=36.756 E(ELEC)=61.309 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=8.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4084.375 E(kin)=8553.024 temperature=498.330 | | Etotal =-12637.399 grad(E)=36.219 E(BOND)=3269.555 E(ANGL)=2603.175 | | E(DIHE)=1862.848 E(IMPR)=172.919 E(VDW )=708.834 E(ELEC)=-21367.351 | | E(HARM)=0.000 E(CDIH)=20.458 E(NCS )=0.000 E(NOE )=92.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=650.423 E(kin)=86.948 temperature=5.066 | | Etotal =606.959 grad(E)=0.649 E(BOND)=80.710 E(ANGL)=108.154 | | E(DIHE)=22.639 E(IMPR)=14.122 E(VDW )=336.691 E(ELEC)=778.574 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=9.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3630.292 E(kin)=8555.736 temperature=498.488 | | Etotal =-12186.028 grad(E)=36.923 E(BOND)=3325.446 E(ANGL)=2634.773 | | E(DIHE)=1839.019 E(IMPR)=181.827 E(VDW )=638.877 E(ELEC)=-20911.357 | | E(HARM)=0.000 E(CDIH)=28.536 E(NCS )=0.000 E(NOE )=76.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3591.378 E(kin)=8588.737 temperature=500.411 | | Etotal =-12180.115 grad(E)=36.500 E(BOND)=3280.047 E(ANGL)=2637.142 | | E(DIHE)=1857.318 E(IMPR)=173.176 E(VDW )=663.815 E(ELEC)=-20899.413 | | E(HARM)=0.000 E(CDIH)=19.917 E(NCS )=0.000 E(NOE )=87.881 | | 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)=27.731 E(kin)=51.003 temperature=2.972 | | Etotal =56.512 grad(E)=0.186 E(BOND)=54.285 E(ANGL)=38.323 | | E(DIHE)=8.738 E(IMPR)=6.669 E(VDW )=25.897 E(ELEC)=51.213 | | E(HARM)=0.000 E(CDIH)=5.290 E(NCS )=0.000 E(NOE )=11.859 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4049.160 E(kin)=8555.575 temperature=498.479 | | Etotal =-12604.736 grad(E)=36.239 E(BOND)=3270.304 E(ANGL)=2605.601 | | E(DIHE)=1862.453 E(IMPR)=172.937 E(VDW )=705.618 E(ELEC)=-21333.927 | | E(HARM)=0.000 E(CDIH)=20.420 E(NCS )=0.000 E(NOE )=91.857 | | 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 700 steps ----------------------- | E(kin)+E(total)=639.537 E(kin)=85.383 temperature=4.975 | | Etotal =596.811 grad(E)=0.631 E(BOND)=79.162 E(ANGL)=105.087 | | E(DIHE)=21.987 E(IMPR)=13.725 E(VDW )=324.725 E(ELEC)=759.993 | | E(HARM)=0.000 E(CDIH)=5.753 E(NCS )=0.000 E(NOE )=10.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3747.913 E(kin)=8633.660 temperature=503.028 | | Etotal =-12381.573 grad(E)=36.065 E(BOND)=3170.249 E(ANGL)=2602.914 | | E(DIHE)=1832.551 E(IMPR)=180.750 E(VDW )=611.446 E(ELEC)=-20890.120 | | E(HARM)=0.000 E(CDIH)=19.915 E(NCS )=0.000 E(NOE )=90.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3703.939 E(kin)=8595.397 temperature=500.799 | | Etotal =-12299.336 grad(E)=36.321 E(BOND)=3259.043 E(ANGL)=2625.518 | | E(DIHE)=1846.599 E(IMPR)=176.246 E(VDW )=607.833 E(ELEC)=-20929.521 | | E(HARM)=0.000 E(CDIH)=21.310 E(NCS )=0.000 E(NOE )=93.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.591 E(kin)=40.291 temperature=2.348 | | Etotal =49.151 grad(E)=0.282 E(BOND)=52.525 E(ANGL)=43.361 | | E(DIHE)=11.436 E(IMPR)=5.342 E(VDW )=9.970 E(ELEC)=43.408 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=8.802 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-4026.146 E(kin)=8558.230 temperature=498.633 | | Etotal =-12584.376 grad(E)=36.245 E(BOND)=3269.553 E(ANGL)=2606.929 | | E(DIHE)=1861.396 E(IMPR)=173.158 E(VDW )=699.099 E(ELEC)=-21306.966 | | E(HARM)=0.000 E(CDIH)=20.479 E(NCS )=0.000 E(NOE )=91.976 | | 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 750 steps ----------------------- | E(kin)+E(total)=623.873 E(kin)=83.733 temperature=4.879 | | Etotal =581.723 grad(E)=0.615 E(BOND)=77.722 E(ANGL)=102.260 | | E(DIHE)=21.807 E(IMPR)=13.356 E(VDW )=314.671 E(ELEC)=741.206 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=9.936 | | 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 738869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3763.515 E(kin)=8640.751 temperature=503.441 | | Etotal =-12404.266 grad(E)=36.037 E(BOND)=3205.306 E(ANGL)=2615.591 | | E(DIHE)=1835.920 E(IMPR)=173.079 E(VDW )=490.222 E(ELEC)=-20833.814 | | E(HARM)=0.000 E(CDIH)=19.171 E(NCS )=0.000 E(NOE )=90.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3716.481 E(kin)=8584.761 temperature=500.179 | | Etotal =-12301.243 grad(E)=36.286 E(BOND)=3259.265 E(ANGL)=2625.055 | | E(DIHE)=1834.709 E(IMPR)=177.976 E(VDW )=565.276 E(ELEC)=-20885.479 | | E(HARM)=0.000 E(CDIH)=21.336 E(NCS )=0.000 E(NOE )=100.621 | | 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)=22.009 E(kin)=47.779 temperature=2.784 | | Etotal =50.851 grad(E)=0.134 E(BOND)=44.176 E(ANGL)=50.205 | | E(DIHE)=4.441 E(IMPR)=7.718 E(VDW )=46.872 E(ELEC)=46.858 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=8.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4006.792 E(kin)=8559.888 temperature=498.730 | | Etotal =-12566.680 grad(E)=36.247 E(BOND)=3268.910 E(ANGL)=2608.062 | | E(DIHE)=1859.728 E(IMPR)=173.459 E(VDW )=690.735 E(ELEC)=-21280.623 | | E(HARM)=0.000 E(CDIH)=20.532 E(NCS )=0.000 E(NOE )=92.516 | | 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 800 steps ----------------------- | E(kin)+E(total)=608.721 E(kin)=82.201 temperature=4.789 | | Etotal =567.548 grad(E)=0.596 E(BOND)=76.101 E(ANGL)=99.901 | | E(DIHE)=22.108 E(IMPR)=13.127 E(VDW )=306.620 E(ELEC)=724.980 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=10.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3669.746 E(kin)=8561.461 temperature=498.822 | | Etotal =-12231.207 grad(E)=36.101 E(BOND)=3296.563 E(ANGL)=2634.425 | | E(DIHE)=1823.651 E(IMPR)=192.209 E(VDW )=601.829 E(ELEC)=-20888.163 | | E(HARM)=0.000 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=94.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3688.785 E(kin)=8566.847 temperature=499.136 | | Etotal =-12255.633 grad(E)=36.316 E(BOND)=3258.201 E(ANGL)=2652.762 | | E(DIHE)=1833.190 E(IMPR)=180.640 E(VDW )=592.454 E(ELEC)=-20884.214 | | E(HARM)=0.000 E(CDIH)=20.924 E(NCS )=0.000 E(NOE )=90.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.430 E(kin)=45.823 temperature=2.670 | | Etotal =51.930 grad(E)=0.202 E(BOND)=51.875 E(ANGL)=49.486 | | E(DIHE)=9.458 E(IMPR)=7.764 E(VDW )=53.311 E(ELEC)=57.062 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=10.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3988.085 E(kin)=8560.298 temperature=498.754 | | Etotal =-12548.383 grad(E)=36.251 E(BOND)=3268.280 E(ANGL)=2610.691 | | E(DIHE)=1858.167 E(IMPR)=173.881 E(VDW )=684.954 E(ELEC)=-21257.305 | | E(HARM)=0.000 E(CDIH)=20.555 E(NCS )=0.000 E(NOE )=92.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=595.356 E(kin)=80.534 temperature=4.692 | | Etotal =555.588 grad(E)=0.581 E(BOND)=74.935 E(ANGL)=98.224 | | E(DIHE)=22.456 E(IMPR)=12.984 E(VDW )=298.643 E(ELEC)=709.626 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=10.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 744039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3630.185 E(kin)=8594.956 temperature=500.773 | | Etotal =-12225.141 grad(E)=36.151 E(BOND)=3308.856 E(ANGL)=2600.239 | | E(DIHE)=1845.418 E(IMPR)=177.604 E(VDW )=464.846 E(ELEC)=-20739.105 | | E(HARM)=0.000 E(CDIH)=25.912 E(NCS )=0.000 E(NOE )=91.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3613.133 E(kin)=8577.727 temperature=499.769 | | Etotal =-12190.860 grad(E)=36.364 E(BOND)=3273.813 E(ANGL)=2623.714 | | E(DIHE)=1824.335 E(IMPR)=189.494 E(VDW )=618.087 E(ELEC)=-20839.497 | | E(HARM)=0.000 E(CDIH)=21.799 E(NCS )=0.000 E(NOE )=97.395 | | 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)=21.411 E(kin)=49.349 temperature=2.875 | | Etotal =48.678 grad(E)=0.238 E(BOND)=43.938 E(ANGL)=56.746 | | E(DIHE)=13.355 E(IMPR)=5.617 E(VDW )=61.419 E(ELEC)=63.707 | | E(HARM)=0.000 E(CDIH)=7.964 E(NCS )=0.000 E(NOE )=8.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3967.255 E(kin)=8561.266 temperature=498.810 | | Etotal =-12528.521 grad(E)=36.258 E(BOND)=3268.588 E(ANGL)=2611.415 | | E(DIHE)=1856.288 E(IMPR)=174.749 E(VDW )=681.239 E(ELEC)=-21234.094 | | E(HARM)=0.000 E(CDIH)=20.625 E(NCS )=0.000 E(NOE )=92.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=584.944 E(kin)=79.225 temperature=4.616 | | Etotal =546.230 grad(E)=0.568 E(BOND)=73.568 E(ANGL)=96.435 | | E(DIHE)=23.372 E(IMPR)=13.182 E(VDW )=290.993 E(ELEC)=696.404 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=10.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3612.367 E(kin)=8551.447 temperature=498.238 | | Etotal =-12163.815 grad(E)=36.370 E(BOND)=3245.265 E(ANGL)=2691.251 | | E(DIHE)=1847.254 E(IMPR)=178.362 E(VDW )=690.369 E(ELEC)=-20940.349 | | E(HARM)=0.000 E(CDIH)=14.932 E(NCS )=0.000 E(NOE )=109.101 | | 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)=-3604.159 E(kin)=8580.155 temperature=499.911 | | Etotal =-12184.314 grad(E)=36.359 E(BOND)=3276.558 E(ANGL)=2649.795 | | E(DIHE)=1832.904 E(IMPR)=177.408 E(VDW )=605.202 E(ELEC)=-20840.853 | | E(HARM)=0.000 E(CDIH)=21.084 E(NCS )=0.000 E(NOE )=93.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.710 E(kin)=59.018 temperature=3.439 | | Etotal =68.905 grad(E)=0.260 E(BOND)=60.219 E(ANGL)=45.934 | | E(DIHE)=7.653 E(IMPR)=7.718 E(VDW )=55.858 E(ELEC)=106.944 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=6.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3948.144 E(kin)=8562.260 temperature=498.868 | | Etotal =-12510.405 grad(E)=36.263 E(BOND)=3269.007 E(ANGL)=2613.435 | | E(DIHE)=1855.057 E(IMPR)=174.889 E(VDW )=677.237 E(ELEC)=-21213.397 | | E(HARM)=0.000 E(CDIH)=20.649 E(NCS )=0.000 E(NOE )=92.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=575.174 E(kin)=78.405 temperature=4.568 | | Etotal =537.421 grad(E)=0.556 E(BOND)=72.948 E(ANGL)=94.841 | | E(DIHE)=23.406 E(IMPR)=12.966 E(VDW )=284.029 E(ELEC)=683.934 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=9.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3674.331 E(kin)=8612.491 temperature=501.795 | | Etotal =-12286.822 grad(E)=36.395 E(BOND)=3266.574 E(ANGL)=2622.962 | | E(DIHE)=1869.760 E(IMPR)=182.256 E(VDW )=734.799 E(ELEC)=-21076.188 | | E(HARM)=0.000 E(CDIH)=31.609 E(NCS )=0.000 E(NOE )=81.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3610.252 E(kin)=8591.616 temperature=500.579 | | Etotal =-12201.868 grad(E)=36.341 E(BOND)=3264.172 E(ANGL)=2670.689 | | E(DIHE)=1845.220 E(IMPR)=181.277 E(VDW )=704.850 E(ELEC)=-20983.137 | | E(HARM)=0.000 E(CDIH)=20.305 E(NCS )=0.000 E(NOE )=94.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.781 E(kin)=48.444 temperature=2.823 | | Etotal =60.195 grad(E)=0.178 E(BOND)=58.432 E(ANGL)=49.002 | | E(DIHE)=10.730 E(IMPR)=4.861 E(VDW )=28.280 E(ELEC)=71.338 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=8.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3931.250 E(kin)=8563.728 temperature=498.954 | | Etotal =-12494.978 grad(E)=36.267 E(BOND)=3268.765 E(ANGL)=2616.298 | | E(DIHE)=1854.565 E(IMPR)=175.208 E(VDW )=678.618 E(ELEC)=-21201.884 | | E(HARM)=0.000 E(CDIH)=20.632 E(NCS )=0.000 E(NOE )=92.820 | | 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 1000 steps ----------------------- | E(kin)+E(total)=565.471 E(kin)=77.448 temperature=4.512 | | Etotal =528.283 grad(E)=0.544 E(BOND)=72.299 E(ANGL)=93.919 | | E(DIHE)=23.039 E(IMPR)=12.760 E(VDW )=276.975 E(ELEC)=668.693 | | E(HARM)=0.000 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=9.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3747.237 E(kin)=8609.391 temperature=501.614 | | Etotal =-12356.627 grad(E)=35.879 E(BOND)=3176.995 E(ANGL)=2650.123 | | E(DIHE)=1825.925 E(IMPR)=212.153 E(VDW )=727.918 E(ELEC)=-21062.613 | | E(HARM)=0.000 E(CDIH)=19.366 E(NCS )=0.000 E(NOE )=93.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3676.871 E(kin)=8588.422 temperature=500.393 | | Etotal =-12265.293 grad(E)=36.222 E(BOND)=3253.012 E(ANGL)=2663.839 | | E(DIHE)=1848.312 E(IMPR)=194.581 E(VDW )=744.470 E(ELEC)=-21077.794 | | E(HARM)=0.000 E(CDIH)=19.969 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.561 E(kin)=55.433 temperature=3.230 | | Etotal =68.220 grad(E)=0.253 E(BOND)=64.138 E(ANGL)=45.124 | | E(DIHE)=13.863 E(IMPR)=9.184 E(VDW )=22.931 E(ELEC)=51.240 | | E(HARM)=0.000 E(CDIH)=6.704 E(NCS )=0.000 E(NOE )=8.642 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3919.137 E(kin)=8564.904 temperature=499.022 | | Etotal =-12484.040 grad(E)=36.265 E(BOND)=3268.015 E(ANGL)=2618.561 | | E(DIHE)=1854.267 E(IMPR)=176.131 E(VDW )=681.754 E(ELEC)=-21195.975 | | E(HARM)=0.000 E(CDIH)=20.600 E(NCS )=0.000 E(NOE )=92.606 | | 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 1050 steps ----------------------- | E(kin)+E(total)=554.563 E(kin)=76.724 temperature=4.470 | | Etotal =518.081 grad(E)=0.534 E(BOND)=72.009 E(ANGL)=92.737 | | E(DIHE)=22.725 E(IMPR)=13.270 E(VDW )=270.710 E(ELEC)=653.208 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=9.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3672.663 E(kin)=8506.905 temperature=495.643 | | Etotal =-12179.567 grad(E)=36.595 E(BOND)=3232.313 E(ANGL)=2651.727 | | E(DIHE)=1841.810 E(IMPR)=192.435 E(VDW )=624.850 E(ELEC)=-20847.218 | | E(HARM)=0.000 E(CDIH)=27.323 E(NCS )=0.000 E(NOE )=97.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3762.511 E(kin)=8572.393 temperature=499.459 | | Etotal =-12334.905 grad(E)=36.126 E(BOND)=3222.625 E(ANGL)=2655.042 | | E(DIHE)=1832.960 E(IMPR)=185.821 E(VDW )=664.774 E(ELEC)=-21013.552 | | E(HARM)=0.000 E(CDIH)=21.863 E(NCS )=0.000 E(NOE )=95.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.130 E(kin)=60.045 temperature=3.498 | | Etotal =85.844 grad(E)=0.348 E(BOND)=46.243 E(ANGL)=40.067 | | E(DIHE)=7.415 E(IMPR)=8.077 E(VDW )=23.687 E(ELEC)=75.924 | | E(HARM)=0.000 E(CDIH)=5.499 E(NCS )=0.000 E(NOE )=7.478 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3912.017 E(kin)=8565.244 temperature=499.042 | | Etotal =-12477.261 grad(E)=36.259 E(BOND)=3265.952 E(ANGL)=2620.220 | | E(DIHE)=1853.299 E(IMPR)=176.571 E(VDW )=680.982 E(ELEC)=-21187.683 | | E(HARM)=0.000 E(CDIH)=20.657 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 1100 steps ----------------------- | E(kin)+E(total)=542.917 E(kin)=76.061 temperature=4.432 | | Etotal =507.452 grad(E)=0.527 E(BOND)=71.668 E(ANGL)=91.324 | | E(DIHE)=22.697 E(IMPR)=13.234 E(VDW )=264.558 E(ELEC)=639.525 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=9.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3836.045 E(kin)=8516.506 temperature=496.202 | | Etotal =-12352.550 grad(E)=36.414 E(BOND)=3130.658 E(ANGL)=2651.843 | | E(DIHE)=1861.626 E(IMPR)=175.287 E(VDW )=607.635 E(ELEC)=-20905.073 | | E(HARM)=0.000 E(CDIH)=36.554 E(NCS )=0.000 E(NOE )=88.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3784.147 E(kin)=8602.459 temperature=501.210 | | Etotal =-12386.606 grad(E)=36.018 E(BOND)=3210.809 E(ANGL)=2626.070 | | E(DIHE)=1846.558 E(IMPR)=181.180 E(VDW )=563.897 E(ELEC)=-20922.380 | | E(HARM)=0.000 E(CDIH)=20.365 E(NCS )=0.000 E(NOE )=86.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.229 E(kin)=60.947 temperature=3.551 | | Etotal =80.628 grad(E)=0.393 E(BOND)=58.789 E(ANGL)=45.505 | | E(DIHE)=7.398 E(IMPR)=4.005 E(VDW )=28.512 E(ELEC)=67.910 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=8.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3906.458 E(kin)=8566.862 temperature=499.136 | | Etotal =-12473.320 grad(E)=36.248 E(BOND)=3263.555 E(ANGL)=2620.474 | | E(DIHE)=1853.006 E(IMPR)=176.772 E(VDW )=675.891 E(ELEC)=-21176.148 | | E(HARM)=0.000 E(CDIH)=20.645 E(NCS )=0.000 E(NOE )=92.486 | | 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 1150 steps ----------------------- | E(kin)+E(total)=531.808 E(kin)=75.848 temperature=4.419 | | Etotal =496.926 grad(E)=0.525 E(BOND)=72.039 E(ANGL)=89.827 | | E(DIHE)=22.294 E(IMPR)=13.004 E(VDW )=259.910 E(ELEC)=627.963 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=9.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3695.587 E(kin)=8526.385 temperature=496.778 | | Etotal =-12221.972 grad(E)=36.398 E(BOND)=3204.142 E(ANGL)=2725.943 | | E(DIHE)=1846.064 E(IMPR)=190.614 E(VDW )=672.069 E(ELEC)=-20972.804 | | E(HARM)=0.000 E(CDIH)=17.765 E(NCS )=0.000 E(NOE )=94.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3767.465 E(kin)=8565.545 temperature=499.060 | | Etotal =-12333.010 grad(E)=35.973 E(BOND)=3202.639 E(ANGL)=2636.764 | | E(DIHE)=1842.603 E(IMPR)=180.941 E(VDW )=629.310 E(ELEC)=-20941.361 | | E(HARM)=0.000 E(CDIH)=20.874 E(NCS )=0.000 E(NOE )=95.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.319 E(kin)=63.233 temperature=3.684 | | Etotal =87.425 grad(E)=0.389 E(BOND)=56.662 E(ANGL)=49.702 | | E(DIHE)=7.503 E(IMPR)=6.109 E(VDW )=42.220 E(ELEC)=51.228 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=9.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3900.666 E(kin)=8566.807 temperature=499.133 | | Etotal =-12467.474 grad(E)=36.237 E(BOND)=3261.016 E(ANGL)=2621.153 | | E(DIHE)=1852.572 E(IMPR)=176.945 E(VDW )=673.950 E(ELEC)=-21166.365 | | E(HARM)=0.000 E(CDIH)=20.654 E(NCS )=0.000 E(NOE )=92.600 | | 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 1200 steps ----------------------- | E(kin)+E(total)=521.501 E(kin)=75.365 temperature=4.391 | | Etotal =487.598 grad(E)=0.522 E(BOND)=72.494 E(ANGL)=88.579 | | E(DIHE)=21.977 E(IMPR)=12.818 E(VDW )=254.754 E(ELEC)=616.617 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=9.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3696.538 E(kin)=8532.770 temperature=497.150 | | Etotal =-12229.308 grad(E)=36.239 E(BOND)=3262.823 E(ANGL)=2634.798 | | E(DIHE)=1847.357 E(IMPR)=191.035 E(VDW )=641.901 E(ELEC)=-20925.508 | | E(HARM)=0.000 E(CDIH)=20.649 E(NCS )=0.000 E(NOE )=97.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3708.612 E(kin)=8581.507 temperature=499.990 | | Etotal =-12290.119 grad(E)=35.955 E(BOND)=3209.013 E(ANGL)=2645.570 | | E(DIHE)=1857.207 E(IMPR)=181.451 E(VDW )=620.894 E(ELEC)=-20922.111 | | E(HARM)=0.000 E(CDIH)=20.055 E(NCS )=0.000 E(NOE )=97.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.237 E(kin)=51.051 temperature=2.974 | | Etotal =52.912 grad(E)=0.271 E(BOND)=56.364 E(ANGL)=39.697 | | E(DIHE)=6.467 E(IMPR)=5.216 E(VDW )=28.388 E(ELEC)=72.410 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=5.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3892.984 E(kin)=8567.395 temperature=499.167 | | Etotal =-12460.379 grad(E)=36.225 E(BOND)=3258.936 E(ANGL)=2622.129 | | E(DIHE)=1852.758 E(IMPR)=177.125 E(VDW )=671.828 E(ELEC)=-21156.595 | | E(HARM)=0.000 E(CDIH)=20.630 E(NCS )=0.000 E(NOE )=92.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=512.365 E(kin)=74.600 temperature=4.346 | | Etotal =479.125 grad(E)=0.518 E(BOND)=72.637 E(ANGL)=87.282 | | E(DIHE)=21.591 E(IMPR)=12.633 E(VDW )=249.887 E(ELEC)=606.225 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=9.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3667.020 E(kin)=8598.110 temperature=500.957 | | Etotal =-12265.130 grad(E)=35.772 E(BOND)=3184.483 E(ANGL)=2580.462 | | E(DIHE)=1856.268 E(IMPR)=185.123 E(VDW )=571.834 E(ELEC)=-20770.552 | | E(HARM)=0.000 E(CDIH)=26.213 E(NCS )=0.000 E(NOE )=101.037 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3704.096 E(kin)=8578.821 temperature=499.833 | | Etotal =-12282.917 grad(E)=35.906 E(BOND)=3187.718 E(ANGL)=2609.274 | | E(DIHE)=1840.850 E(IMPR)=181.984 E(VDW )=578.511 E(ELEC)=-20796.044 | | E(HARM)=0.000 E(CDIH)=20.758 E(NCS )=0.000 E(NOE )=94.033 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.976 E(kin)=50.040 temperature=2.915 | | Etotal =53.123 grad(E)=0.242 E(BOND)=57.744 E(ANGL)=36.569 | | E(DIHE)=8.976 E(IMPR)=7.633 E(VDW )=31.441 E(ELEC)=74.884 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=9.005 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3885.719 E(kin)=8567.835 temperature=499.193 | | Etotal =-12453.554 grad(E)=36.213 E(BOND)=3256.197 E(ANGL)=2621.635 | | E(DIHE)=1852.300 E(IMPR)=177.312 E(VDW )=668.239 E(ELEC)=-21142.728 | | E(HARM)=0.000 E(CDIH)=20.635 E(NCS )=0.000 E(NOE )=92.855 | | 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 1300 steps ----------------------- | E(kin)+E(total)=503.742 E(kin)=73.840 temperature=4.302 | | Etotal =471.174 grad(E)=0.514 E(BOND)=73.410 E(ANGL)=85.923 | | E(DIHE)=21.368 E(IMPR)=12.513 E(VDW )=245.768 E(ELEC)=598.663 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=9.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3594.997 E(kin)=8577.489 temperature=499.756 | | Etotal =-12172.486 grad(E)=36.253 E(BOND)=3237.058 E(ANGL)=2678.616 | | E(DIHE)=1840.233 E(IMPR)=188.443 E(VDW )=563.590 E(ELEC)=-20798.619 | | E(HARM)=0.000 E(CDIH)=25.513 E(NCS )=0.000 E(NOE )=92.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3668.805 E(kin)=8573.001 temperature=499.494 | | Etotal =-12241.806 grad(E)=35.973 E(BOND)=3183.154 E(ANGL)=2618.880 | | E(DIHE)=1845.104 E(IMPR)=183.279 E(VDW )=560.059 E(ELEC)=-20744.112 | | E(HARM)=0.000 E(CDIH)=20.246 E(NCS )=0.000 E(NOE )=91.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.268 E(kin)=53.597 temperature=3.123 | | Etotal =63.387 grad(E)=0.137 E(BOND)=60.252 E(ANGL)=53.209 | | E(DIHE)=11.582 E(IMPR)=6.361 E(VDW )=11.219 E(ELEC)=42.592 | | E(HARM)=0.000 E(CDIH)=4.991 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3877.685 E(kin)=8568.026 temperature=499.204 | | Etotal =-12445.711 grad(E)=36.204 E(BOND)=3253.492 E(ANGL)=2621.533 | | E(DIHE)=1852.033 E(IMPR)=177.533 E(VDW )=664.232 E(ELEC)=-21127.964 | | E(HARM)=0.000 E(CDIH)=20.621 E(NCS )=0.000 E(NOE )=92.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=496.061 E(kin)=73.196 temperature=4.265 | | Etotal =464.253 grad(E)=0.507 E(BOND)=74.257 E(ANGL)=84.938 | | E(DIHE)=21.130 E(IMPR)=12.391 E(VDW )=242.048 E(ELEC)=592.332 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=9.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3668.532 E(kin)=8583.421 temperature=500.101 | | Etotal =-12251.953 grad(E)=36.235 E(BOND)=3190.136 E(ANGL)=2645.267 | | E(DIHE)=1844.555 E(IMPR)=194.450 E(VDW )=543.928 E(ELEC)=-20787.033 | | E(HARM)=0.000 E(CDIH)=14.035 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3686.271 E(kin)=8592.081 temperature=500.606 | | Etotal =-12278.351 grad(E)=35.936 E(BOND)=3187.709 E(ANGL)=2614.781 | | E(DIHE)=1849.658 E(IMPR)=193.518 E(VDW )=547.632 E(ELEC)=-20785.283 | | E(HARM)=0.000 E(CDIH)=20.966 E(NCS )=0.000 E(NOE )=92.666 | | 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)=25.307 E(kin)=52.798 temperature=3.076 | | Etotal =44.153 grad(E)=0.219 E(BOND)=56.923 E(ANGL)=43.687 | | E(DIHE)=12.627 E(IMPR)=10.436 E(VDW )=15.003 E(ELEC)=43.862 | | E(HARM)=0.000 E(CDIH)=4.927 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 1400 steps ----------------------------- | E(kin)+E(total)=-3870.849 E(kin)=8568.885 temperature=499.254 | | Etotal =-12439.734 grad(E)=36.195 E(BOND)=3251.142 E(ANGL)=2621.292 | | E(DIHE)=1851.948 E(IMPR)=178.104 E(VDW )=660.068 E(ELEC)=-21115.725 | | E(HARM)=0.000 E(CDIH)=20.633 E(NCS )=0.000 E(NOE )=92.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=488.439 E(kin)=72.704 temperature=4.236 | | Etotal =457.020 grad(E)=0.502 E(BOND)=74.712 E(ANGL)=83.824 | | E(DIHE)=20.891 E(IMPR)=12.679 E(VDW )=238.686 E(ELEC)=585.184 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=9.561 | | 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 751201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3670.201 E(kin)=8600.794 temperature=501.113 | | Etotal =-12270.995 grad(E)=35.582 E(BOND)=3093.362 E(ANGL)=2571.531 | | E(DIHE)=1847.524 E(IMPR)=187.023 E(VDW )=568.974 E(ELEC)=-20671.786 | | E(HARM)=0.000 E(CDIH)=25.257 E(NCS )=0.000 E(NOE )=107.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3616.979 E(kin)=8580.424 temperature=499.927 | | Etotal =-12197.403 grad(E)=35.999 E(BOND)=3194.097 E(ANGL)=2594.795 | | E(DIHE)=1849.836 E(IMPR)=186.859 E(VDW )=603.321 E(ELEC)=-20745.289 | | E(HARM)=0.000 E(CDIH)=20.847 E(NCS )=0.000 E(NOE )=98.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.393 E(kin)=60.467 temperature=3.523 | | Etotal =63.428 grad(E)=0.285 E(BOND)=64.368 E(ANGL)=64.357 | | E(DIHE)=9.784 E(IMPR)=5.815 E(VDW )=44.278 E(ELEC)=72.317 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=11.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3862.095 E(kin)=8569.283 temperature=499.277 | | Etotal =-12431.378 grad(E)=36.188 E(BOND)=3249.175 E(ANGL)=2620.378 | | E(DIHE)=1851.875 E(IMPR)=178.406 E(VDW )=658.111 E(ELEC)=-21102.952 | | E(HARM)=0.000 E(CDIH)=20.641 E(NCS )=0.000 E(NOE )=92.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=482.214 E(kin)=72.347 temperature=4.215 | | Etotal =451.397 grad(E)=0.497 E(BOND)=75.104 E(ANGL)=83.369 | | E(DIHE)=20.611 E(IMPR)=12.607 E(VDW )=234.907 E(ELEC)=579.121 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=9.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3663.463 E(kin)=8661.905 temperature=504.674 | | Etotal =-12325.369 grad(E)=35.641 E(BOND)=3164.727 E(ANGL)=2576.911 | | E(DIHE)=1857.413 E(IMPR)=178.843 E(VDW )=510.734 E(ELEC)=-20747.705 | | E(HARM)=0.000 E(CDIH)=20.192 E(NCS )=0.000 E(NOE )=113.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3645.149 E(kin)=8583.452 temperature=500.103 | | Etotal =-12228.601 grad(E)=35.931 E(BOND)=3168.636 E(ANGL)=2618.407 | | E(DIHE)=1850.284 E(IMPR)=188.120 E(VDW )=575.676 E(ELEC)=-20746.331 | | E(HARM)=0.000 E(CDIH)=22.074 E(NCS )=0.000 E(NOE )=94.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.722 E(kin)=56.431 temperature=3.288 | | Etotal =55.411 grad(E)=0.200 E(BOND)=65.941 E(ANGL)=36.940 | | E(DIHE)=7.724 E(IMPR)=3.085 E(VDW )=27.055 E(ELEC)=32.053 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=10.426 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3854.863 E(kin)=8569.755 temperature=499.305 | | Etotal =-12424.619 grad(E)=36.179 E(BOND)=3246.491 E(ANGL)=2620.312 | | E(DIHE)=1851.822 E(IMPR)=178.730 E(VDW )=655.363 E(ELEC)=-21091.064 | | E(HARM)=0.000 E(CDIH)=20.688 E(NCS )=0.000 E(NOE )=93.038 | | 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 1500 steps ----------------------- | E(kin)+E(total)=475.718 E(kin)=71.918 temperature=4.190 | | Etotal =445.415 grad(E)=0.492 E(BOND)=76.201 E(ANGL)=82.246 | | E(DIHE)=20.316 E(IMPR)=12.529 E(VDW )=231.485 E(ELEC)=573.004 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=9.731 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3648.957 E(kin)=8494.026 temperature=494.893 | | Etotal =-12142.983 grad(E)=36.254 E(BOND)=3334.775 E(ANGL)=2634.445 | | E(DIHE)=1832.961 E(IMPR)=187.323 E(VDW )=650.443 E(ELEC)=-20899.572 | | E(HARM)=0.000 E(CDIH)=26.160 E(NCS )=0.000 E(NOE )=90.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3663.073 E(kin)=8576.617 temperature=499.705 | | Etotal =-12239.690 grad(E)=35.968 E(BOND)=3178.093 E(ANGL)=2626.545 | | E(DIHE)=1841.582 E(IMPR)=194.262 E(VDW )=606.798 E(ELEC)=-20804.339 | | E(HARM)=0.000 E(CDIH)=19.235 E(NCS )=0.000 E(NOE )=98.135 | | 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)=36.063 E(kin)=53.797 temperature=3.134 | | Etotal =61.588 grad(E)=0.228 E(BOND)=63.491 E(ANGL)=31.904 | | E(DIHE)=7.158 E(IMPR)=8.850 E(VDW )=55.399 E(ELEC)=43.296 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=13.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3848.677 E(kin)=8569.977 temperature=499.318 | | Etotal =-12418.653 grad(E)=36.172 E(BOND)=3244.284 E(ANGL)=2620.513 | | E(DIHE)=1851.492 E(IMPR)=179.231 E(VDW )=653.797 E(ELEC)=-21081.815 | | E(HARM)=0.000 E(CDIH)=20.641 E(NCS )=0.000 E(NOE )=93.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=469.252 E(kin)=71.416 temperature=4.161 | | Etotal =439.527 grad(E)=0.487 E(BOND)=76.781 E(ANGL)=81.118 | | E(DIHE)=20.109 E(IMPR)=12.727 E(VDW )=228.099 E(ELEC)=566.011 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=9.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3749.648 E(kin)=8529.056 temperature=496.934 | | Etotal =-12278.704 grad(E)=35.886 E(BOND)=3240.979 E(ANGL)=2566.077 | | E(DIHE)=1855.486 E(IMPR)=171.008 E(VDW )=602.583 E(ELEC)=-20813.612 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=82.985 | | 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)=-3727.670 E(kin)=8593.631 temperature=500.696 | | Etotal =-12321.301 grad(E)=35.969 E(BOND)=3181.108 E(ANGL)=2571.429 | | E(DIHE)=1842.571 E(IMPR)=181.455 E(VDW )=612.205 E(ELEC)=-20815.014 | | E(HARM)=0.000 E(CDIH)=17.200 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 50 steps ----------------------- | E(kin)+E(total)=52.965 E(kin)=56.131 temperature=3.270 | | Etotal =64.847 grad(E)=0.186 E(BOND)=54.211 E(ANGL)=53.090 | | E(DIHE)=11.866 E(IMPR)=5.930 E(VDW )=24.029 E(ELEC)=55.167 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=11.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3844.895 E(kin)=8570.716 temperature=499.361 | | Etotal =-12415.611 grad(E)=36.166 E(BOND)=3242.310 E(ANGL)=2618.980 | | E(DIHE)=1851.213 E(IMPR)=179.300 E(VDW )=652.497 E(ELEC)=-21073.478 | | E(HARM)=0.000 E(CDIH)=20.534 E(NCS )=0.000 E(NOE )=93.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=462.436 E(kin)=71.107 temperature=4.143 | | Etotal =433.089 grad(E)=0.482 E(BOND)=76.966 E(ANGL)=80.843 | | E(DIHE)=19.963 E(IMPR)=12.577 E(VDW )=224.664 E(ELEC)=559.113 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=10.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3729.916 E(kin)=8605.376 temperature=501.380 | | Etotal =-12335.291 grad(E)=35.829 E(BOND)=3207.540 E(ANGL)=2559.855 | | E(DIHE)=1813.657 E(IMPR)=176.280 E(VDW )=717.138 E(ELEC)=-20928.668 | | E(HARM)=0.000 E(CDIH)=11.734 E(NCS )=0.000 E(NOE )=107.173 | | 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)=-3717.897 E(kin)=8581.953 temperature=500.016 | | Etotal =-12299.850 grad(E)=35.954 E(BOND)=3178.823 E(ANGL)=2577.139 | | E(DIHE)=1828.547 E(IMPR)=182.981 E(VDW )=643.812 E(ELEC)=-20824.300 | | E(HARM)=0.000 E(CDIH)=18.828 E(NCS )=0.000 E(NOE )=94.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.674 E(kin)=48.782 temperature=2.842 | | Etotal =47.724 grad(E)=0.192 E(BOND)=49.542 E(ANGL)=32.496 | | E(DIHE)=11.817 E(IMPR)=5.751 E(VDW )=61.218 E(ELEC)=62.505 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=14.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3841.047 E(kin)=8571.056 temperature=499.381 | | Etotal =-12412.103 grad(E)=36.160 E(BOND)=3240.386 E(ANGL)=2617.712 | | E(DIHE)=1850.526 E(IMPR)=179.412 E(VDW )=652.234 E(ELEC)=-21065.927 | | E(HARM)=0.000 E(CDIH)=20.482 E(NCS )=0.000 E(NOE )=93.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=455.905 E(kin)=70.561 temperature=4.111 | | Etotal =427.018 grad(E)=0.477 E(BOND)=77.053 E(ANGL)=80.131 | | E(DIHE)=20.144 E(IMPR)=12.441 E(VDW )=221.495 E(ELEC)=552.338 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=10.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3645.089 E(kin)=8547.146 temperature=497.988 | | Etotal =-12192.235 grad(E)=35.863 E(BOND)=3150.462 E(ANGL)=2568.890 | | E(DIHE)=1823.563 E(IMPR)=188.887 E(VDW )=549.259 E(ELEC)=-20590.252 | | E(HARM)=0.000 E(CDIH)=17.983 E(NCS )=0.000 E(NOE )=98.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3735.941 E(kin)=8569.647 temperature=499.299 | | Etotal =-12305.589 grad(E)=35.858 E(BOND)=3168.796 E(ANGL)=2578.978 | | E(DIHE)=1812.018 E(IMPR)=183.378 E(VDW )=587.105 E(ELEC)=-20754.187 | | E(HARM)=0.000 E(CDIH)=19.789 E(NCS )=0.000 E(NOE )=98.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.428 E(kin)=53.062 temperature=3.092 | | Etotal =67.621 grad(E)=0.227 E(BOND)=55.521 E(ANGL)=47.410 | | E(DIHE)=8.749 E(IMPR)=3.906 E(VDW )=63.237 E(ELEC)=101.198 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=11.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3837.955 E(kin)=8571.015 temperature=499.378 | | Etotal =-12408.970 grad(E)=36.151 E(BOND)=3238.281 E(ANGL)=2616.572 | | E(DIHE)=1849.394 E(IMPR)=179.529 E(VDW )=650.318 E(ELEC)=-21056.758 | | E(HARM)=0.000 E(CDIH)=20.462 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 1700 steps ----------------------- | E(kin)+E(total)=449.532 E(kin)=70.109 temperature=4.085 | | Etotal =421.236 grad(E)=0.475 E(BOND)=77.456 E(ANGL)=79.631 | | E(DIHE)=20.939 E(IMPR)=12.293 E(VDW )=218.760 E(ELEC)=546.973 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=10.243 | | 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 747239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3639.057 E(kin)=8559.084 temperature=498.683 | | Etotal =-12198.141 grad(E)=35.795 E(BOND)=3097.227 E(ANGL)=2600.310 | | E(DIHE)=1826.956 E(IMPR)=180.019 E(VDW )=483.328 E(ELEC)=-20488.863 | | E(HARM)=0.000 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=92.195 | | 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)=-3623.810 E(kin)=8581.768 temperature=500.005 | | Etotal =-12205.578 grad(E)=35.894 E(BOND)=3174.992 E(ANGL)=2575.471 | | E(DIHE)=1837.142 E(IMPR)=185.568 E(VDW )=500.703 E(ELEC)=-20596.152 | | E(HARM)=0.000 E(CDIH)=16.051 E(NCS )=0.000 E(NOE )=100.648 | | 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)=15.051 E(kin)=32.381 temperature=1.887 | | Etotal =34.160 grad(E)=0.171 E(BOND)=58.844 E(ANGL)=41.023 | | E(DIHE)=12.698 E(IMPR)=6.774 E(VDW )=23.926 E(ELEC)=40.477 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=12.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3831.837 E(kin)=8571.322 temperature=499.396 | | Etotal =-12403.159 grad(E)=36.143 E(BOND)=3236.472 E(ANGL)=2615.398 | | E(DIHE)=1849.044 E(IMPR)=179.701 E(VDW )=646.044 E(ELEC)=-21043.598 | | E(HARM)=0.000 E(CDIH)=20.336 E(NCS )=0.000 E(NOE )=93.444 | | 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 1750 steps ----------------------- | E(kin)+E(total)=444.505 E(kin)=69.340 temperature=4.040 | | Etotal =416.595 grad(E)=0.471 E(BOND)=77.706 E(ANGL)=79.088 | | E(DIHE)=20.849 E(IMPR)=12.212 E(VDW )=217.086 E(ELEC)=544.580 | | E(HARM)=0.000 E(CDIH)=5.771 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 746565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3484.620 E(kin)=8606.206 temperature=501.429 | | Etotal =-12090.826 grad(E)=36.048 E(BOND)=3237.635 E(ANGL)=2596.673 | | E(DIHE)=1831.360 E(IMPR)=180.431 E(VDW )=509.561 E(ELEC)=-20553.647 | | E(HARM)=0.000 E(CDIH)=17.199 E(NCS )=0.000 E(NOE )=89.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3503.005 E(kin)=8564.184 temperature=498.980 | | Etotal =-12067.189 grad(E)=35.990 E(BOND)=3175.672 E(ANGL)=2601.259 | | E(DIHE)=1829.292 E(IMPR)=189.302 E(VDW )=508.128 E(ELEC)=-20481.011 | | E(HARM)=0.000 E(CDIH)=17.787 E(NCS )=0.000 E(NOE )=92.383 | | 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)=58.706 E(kin)=49.548 temperature=2.887 | | Etotal =56.526 grad(E)=0.189 E(BOND)=46.017 E(ANGL)=30.753 | | E(DIHE)=7.404 E(IMPR)=8.780 E(VDW )=40.701 E(ELEC)=60.130 | | E(HARM)=0.000 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=7.009 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3822.703 E(kin)=8571.124 temperature=499.385 | | Etotal =-12393.827 grad(E)=36.139 E(BOND)=3234.783 E(ANGL)=2615.005 | | E(DIHE)=1848.495 E(IMPR)=179.968 E(VDW )=642.213 E(ELEC)=-21027.970 | | E(HARM)=0.000 E(CDIH)=20.265 E(NCS )=0.000 E(NOE )=93.414 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=441.715 E(kin)=68.877 temperature=4.013 | | Etotal =414.570 grad(E)=0.466 E(BOND)=77.647 E(ANGL)=78.184 | | E(DIHE)=20.848 E(IMPR)=12.232 E(VDW )=215.353 E(ELEC)=544.956 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=10.306 | | 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 746959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3686.620 E(kin)=8524.612 temperature=496.675 | | Etotal =-12211.231 grad(E)=36.182 E(BOND)=3221.714 E(ANGL)=2579.549 | | E(DIHE)=1831.785 E(IMPR)=191.482 E(VDW )=496.290 E(ELEC)=-20646.131 | | E(HARM)=0.000 E(CDIH)=19.855 E(NCS )=0.000 E(NOE )=94.223 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3580.522 E(kin)=8605.992 temperature=501.416 | | Etotal =-12186.514 grad(E)=35.891 E(BOND)=3159.228 E(ANGL)=2588.948 | | E(DIHE)=1830.207 E(IMPR)=184.641 E(VDW )=522.748 E(ELEC)=-20582.335 | | E(HARM)=0.000 E(CDIH)=20.722 E(NCS )=0.000 E(NOE )=89.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.803 E(kin)=35.973 temperature=2.096 | | Etotal =60.255 grad(E)=0.180 E(BOND)=54.577 E(ANGL)=40.634 | | E(DIHE)=9.834 E(IMPR)=8.933 E(VDW )=31.528 E(ELEC)=50.125 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=6.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3816.157 E(kin)=8572.066 temperature=499.440 | | Etotal =-12388.224 grad(E)=36.133 E(BOND)=3232.741 E(ANGL)=2614.301 | | E(DIHE)=1848.001 E(IMPR)=180.094 E(VDW )=638.984 E(ELEC)=-21015.926 | | E(HARM)=0.000 E(CDIH)=20.277 E(NCS )=0.000 E(NOE )=93.304 | | 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 1850 steps ----------------------- | E(kin)+E(total)=437.542 E(kin)=68.431 temperature=3.987 | | Etotal =410.428 grad(E)=0.462 E(BOND)=78.082 E(ANGL)=77.525 | | E(DIHE)=20.840 E(IMPR)=12.178 E(VDW )=213.367 E(ELEC)=542.440 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=10.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3504.226 E(kin)=8510.051 temperature=495.826 | | Etotal =-12014.277 grad(E)=36.239 E(BOND)=3192.708 E(ANGL)=2624.467 | | E(DIHE)=1818.131 E(IMPR)=190.486 E(VDW )=547.368 E(ELEC)=-20515.001 | | E(HARM)=0.000 E(CDIH)=31.037 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3619.557 E(kin)=8557.724 temperature=498.604 | | Etotal =-12177.281 grad(E)=35.825 E(BOND)=3160.377 E(ANGL)=2586.084 | | E(DIHE)=1823.990 E(IMPR)=188.932 E(VDW )=585.602 E(ELEC)=-20636.158 | | E(HARM)=0.000 E(CDIH)=20.184 E(NCS )=0.000 E(NOE )=93.708 | | 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)=70.987 E(kin)=45.773 temperature=2.667 | | Etotal =89.835 grad(E)=0.198 E(BOND)=58.993 E(ANGL)=28.517 | | E(DIHE)=9.726 E(IMPR)=6.638 E(VDW )=56.886 E(ELEC)=79.152 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=11.179 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3810.984 E(kin)=8571.689 temperature=499.418 | | Etotal =-12382.673 grad(E)=36.124 E(BOND)=3230.837 E(ANGL)=2613.559 | | E(DIHE)=1847.369 E(IMPR)=180.327 E(VDW )=637.579 E(ELEC)=-21005.932 | | E(HARM)=0.000 E(CDIH)=20.275 E(NCS )=0.000 E(NOE )=93.314 | | 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 1900 steps ----------------------- | E(kin)+E(total)=433.045 E(kin)=67.970 temperature=3.960 | | Etotal =406.658 grad(E)=0.460 E(BOND)=78.499 E(ANGL)=76.770 | | E(DIHE)=20.980 E(IMPR)=12.147 E(VDW )=210.916 E(ELEC)=538.849 | | E(HARM)=0.000 E(CDIH)=5.714 E(NCS )=0.000 E(NOE )=10.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3609.558 E(kin)=8637.600 temperature=503.258 | | Etotal =-12247.158 grad(E)=35.697 E(BOND)=3136.599 E(ANGL)=2566.015 | | E(DIHE)=1852.192 E(IMPR)=175.293 E(VDW )=456.624 E(ELEC)=-20546.217 | | E(HARM)=0.000 E(CDIH)=19.007 E(NCS )=0.000 E(NOE )=93.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3559.601 E(kin)=8598.006 temperature=500.951 | | Etotal =-12157.606 grad(E)=35.881 E(BOND)=3163.743 E(ANGL)=2605.851 | | E(DIHE)=1844.821 E(IMPR)=183.820 E(VDW )=523.217 E(ELEC)=-20594.163 | | E(HARM)=0.000 E(CDIH)=21.208 E(NCS )=0.000 E(NOE )=93.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.762 E(kin)=51.398 temperature=2.995 | | Etotal =58.259 grad(E)=0.268 E(BOND)=66.808 E(ANGL)=38.600 | | E(DIHE)=11.029 E(IMPR)=5.585 E(VDW )=25.780 E(ELEC)=58.566 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=8.581 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3804.538 E(kin)=8572.364 temperature=499.457 | | Etotal =-12376.902 grad(E)=36.118 E(BOND)=3229.117 E(ANGL)=2613.361 | | E(DIHE)=1847.304 E(IMPR)=180.416 E(VDW )=634.647 E(ELEC)=-20995.374 | | E(HARM)=0.000 E(CDIH)=20.299 E(NCS )=0.000 E(NOE )=93.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=429.336 E(kin)=67.724 temperature=3.946 | | Etotal =403.092 grad(E)=0.458 E(BOND)=78.937 E(ANGL)=76.041 | | E(DIHE)=20.788 E(IMPR)=12.037 E(VDW )=209.019 E(ELEC)=535.945 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=10.223 | | 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 746403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3675.498 E(kin)=8530.312 temperature=497.007 | | Etotal =-12205.810 grad(E)=35.912 E(BOND)=3113.222 E(ANGL)=2618.829 | | E(DIHE)=1843.191 E(IMPR)=180.685 E(VDW )=464.004 E(ELEC)=-20541.432 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=96.841 | | 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)=-3625.546 E(kin)=8587.090 temperature=500.315 | | Etotal =-12212.636 grad(E)=35.846 E(BOND)=3149.797 E(ANGL)=2563.647 | | E(DIHE)=1858.429 E(IMPR)=182.478 E(VDW )=529.394 E(ELEC)=-20613.136 | | E(HARM)=0.000 E(CDIH)=18.066 E(NCS )=0.000 E(NOE )=98.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.081 E(kin)=48.872 temperature=2.847 | | Etotal =50.871 grad(E)=0.188 E(BOND)=54.360 E(ANGL)=37.886 | | E(DIHE)=18.309 E(IMPR)=7.998 E(VDW )=52.395 E(ELEC)=48.489 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=8.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3800.063 E(kin)=8572.732 temperature=499.478 | | Etotal =-12372.795 grad(E)=36.111 E(BOND)=3227.134 E(ANGL)=2612.118 | | E(DIHE)=1847.582 E(IMPR)=180.468 E(VDW )=632.015 E(ELEC)=-20985.818 | | E(HARM)=0.000 E(CDIH)=20.243 E(NCS )=0.000 E(NOE )=93.463 | | 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 2000 steps ----------------------- | E(kin)+E(total)=424.868 E(kin)=67.356 temperature=3.924 | | Etotal =398.928 grad(E)=0.455 E(BOND)=79.388 E(ANGL)=75.722 | | E(DIHE)=20.802 E(IMPR)=11.957 E(VDW )=207.208 E(ELEC)=532.613 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=10.219 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5758 SELRPN: 0 atoms have been selected out of 5758 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.01133 0.02182 0.07379 ang. mom. [amu A/ps] :-449855.42767 220402.81537 -73528.96430 kin. ener. [Kcal/mol] : 2.08104 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/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 14836 exclusions, 5043 interactions(1-4) and 9793 GB exclusions NBONDS: found 746006 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)=-686.009 E(kin)=8717.337 temperature=507.904 | | Etotal =-9403.346 grad(E)=45.956 E(BOND)=4552.391 E(ANGL)=2681.055 | | E(DIHE)=3071.986 E(IMPR)=252.959 E(VDW )=464.004 E(ELEC)=-20541.432 | | E(HARM)=0.000 E(CDIH)=18.849 E(NCS )=0.000 E(NOE )=96.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2187.151 E(kin)=8503.506 temperature=495.445 | | Etotal =-10690.656 grad(E)=40.473 E(BOND)=3381.481 E(ANGL)=2585.995 | | E(DIHE)=2960.071 E(IMPR)=236.369 E(VDW )=515.696 E(ELEC)=-20486.498 | | E(HARM)=0.000 E(CDIH)=15.655 E(NCS )=0.000 E(NOE )=100.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1885.389 E(kin)=8751.476 temperature=509.893 | | Etotal =-10636.865 grad(E)=40.377 E(BOND)=3418.370 E(ANGL)=2576.768 | | E(DIHE)=2974.776 E(IMPR)=245.571 E(VDW )=504.284 E(ELEC)=-20487.301 | | E(HARM)=0.000 E(CDIH)=22.521 E(NCS )=0.000 E(NOE )=108.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=342.813 E(kin)=272.412 temperature=15.872 | | Etotal =205.916 grad(E)=1.232 E(BOND)=158.920 E(ANGL)=77.209 | | E(DIHE)=30.864 E(IMPR)=7.840 E(VDW )=18.518 E(ELEC)=40.948 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=9.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2218.233 E(kin)=8527.720 temperature=496.856 | | Etotal =-10745.953 grad(E)=39.650 E(BOND)=3273.042 E(ANGL)=2524.884 | | E(DIHE)=2917.745 E(IMPR)=217.681 E(VDW )=492.285 E(ELEC)=-20293.212 | | E(HARM)=0.000 E(CDIH)=24.916 E(NCS )=0.000 E(NOE )=96.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2241.467 E(kin)=8584.256 temperature=500.150 | | Etotal =-10825.722 grad(E)=39.788 E(BOND)=3336.887 E(ANGL)=2541.386 | | E(DIHE)=2923.152 E(IMPR)=224.345 E(VDW )=502.256 E(ELEC)=-20473.702 | | E(HARM)=0.000 E(CDIH)=22.880 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 50 steps ----------------------- | E(kin)+E(total)=23.706 E(kin)=61.099 temperature=3.560 | | Etotal =59.528 grad(E)=0.230 E(BOND)=60.952 E(ANGL)=35.374 | | E(DIHE)=12.495 E(IMPR)=10.594 E(VDW )=37.152 E(ELEC)=89.030 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=5.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2063.428 E(kin)=8667.866 temperature=505.021 | | Etotal =-10731.294 grad(E)=40.083 E(BOND)=3377.628 E(ANGL)=2559.077 | | E(DIHE)=2948.964 E(IMPR)=234.958 E(VDW )=503.270 E(ELEC)=-20480.502 | | E(HARM)=0.000 E(CDIH)=22.701 E(NCS )=0.000 E(NOE )=102.611 | | 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 100 steps ----------------------- | E(kin)+E(total)=301.229 E(kin)=214.386 temperature=12.491 | | Etotal =178.575 grad(E)=0.934 E(BOND)=127.064 E(ANGL)=62.604 | | E(DIHE)=34.938 E(IMPR)=14.124 E(VDW )=29.370 E(ELEC)=69.626 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=9.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2276.404 E(kin)=8639.546 temperature=503.371 | | Etotal =-10915.950 grad(E)=39.361 E(BOND)=3210.547 E(ANGL)=2533.415 | | E(DIHE)=2896.652 E(IMPR)=216.843 E(VDW )=460.752 E(ELEC)=-20350.988 | | E(HARM)=0.000 E(CDIH)=16.286 E(NCS )=0.000 E(NOE )=100.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2219.196 E(kin)=8591.885 temperature=500.594 | | Etotal =-10811.082 grad(E)=39.632 E(BOND)=3312.080 E(ANGL)=2522.069 | | E(DIHE)=2896.990 E(IMPR)=219.786 E(VDW )=483.523 E(ELEC)=-20367.407 | | E(HARM)=0.000 E(CDIH)=22.704 E(NCS )=0.000 E(NOE )=99.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.201 E(kin)=62.366 temperature=3.634 | | Etotal =70.418 grad(E)=0.235 E(BOND)=54.085 E(ANGL)=38.059 | | E(DIHE)=13.869 E(IMPR)=5.494 E(VDW )=25.198 E(ELEC)=38.201 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2115.351 E(kin)=8642.539 temperature=503.546 | | Etotal =-10757.890 grad(E)=39.932 E(BOND)=3355.779 E(ANGL)=2546.741 | | E(DIHE)=2931.639 E(IMPR)=229.900 E(VDW )=496.688 E(ELEC)=-20442.804 | | E(HARM)=0.000 E(CDIH)=22.702 E(NCS )=0.000 E(NOE )=101.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=257.483 E(kin)=182.265 temperature=10.619 | | Etotal =155.971 grad(E)=0.803 E(BOND)=112.665 E(ANGL)=58.309 | | E(DIHE)=38.447 E(IMPR)=13.936 E(VDW )=29.553 E(ELEC)=80.998 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=8.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2113.964 E(kin)=8558.926 temperature=498.674 | | Etotal =-10672.891 grad(E)=40.036 E(BOND)=3316.979 E(ANGL)=2544.604 | | E(DIHE)=2912.339 E(IMPR)=219.759 E(VDW )=519.211 E(ELEC)=-20301.218 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=103.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2185.542 E(kin)=8561.846 temperature=498.844 | | Etotal =-10747.388 grad(E)=39.670 E(BOND)=3308.021 E(ANGL)=2542.280 | | E(DIHE)=2913.862 E(IMPR)=215.989 E(VDW )=503.902 E(ELEC)=-20355.501 | | E(HARM)=0.000 E(CDIH)=21.490 E(NCS )=0.000 E(NOE )=102.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.946 E(kin)=54.485 temperature=3.174 | | Etotal =79.165 grad(E)=0.272 E(BOND)=60.767 E(ANGL)=29.531 | | E(DIHE)=9.987 E(IMPR)=10.742 E(VDW )=33.312 E(ELEC)=48.292 | | E(HARM)=0.000 E(CDIH)=6.302 E(NCS )=0.000 E(NOE )=7.207 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2132.898 E(kin)=8622.366 temperature=502.370 | | Etotal =-10755.264 grad(E)=39.867 E(BOND)=3343.840 E(ANGL)=2545.626 | | E(DIHE)=2927.195 E(IMPR)=226.423 E(VDW )=498.491 E(ELEC)=-20420.978 | | E(HARM)=0.000 E(CDIH)=22.399 E(NCS )=0.000 E(NOE )=101.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=227.452 E(kin)=163.946 temperature=9.552 | | Etotal =140.829 grad(E)=0.718 E(BOND)=104.263 E(ANGL)=52.647 | | E(DIHE)=34.537 E(IMPR)=14.518 E(VDW )=30.695 E(ELEC)=83.262 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=8.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00978 -0.07148 -0.00479 ang. mom. [amu A/ps] : -58123.26373 287221.32115 137770.18901 kin. ener. [Kcal/mol] : 1.79887 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2427.059 E(kin)=8163.499 temperature=475.635 | | Etotal =-10590.558 grad(E)=39.381 E(BOND)=3245.826 E(ANGL)=2610.187 | | E(DIHE)=2912.339 E(IMPR)=307.662 E(VDW )=519.211 E(ELEC)=-20301.218 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=103.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3089.819 E(kin)=8149.855 temperature=474.840 | | Etotal =-11239.674 grad(E)=36.640 E(BOND)=2824.974 E(ANGL)=2394.407 | | E(DIHE)=2873.893 E(IMPR)=264.698 E(VDW )=469.748 E(ELEC)=-20202.654 | | E(HARM)=0.000 E(CDIH)=24.582 E(NCS )=0.000 E(NOE )=110.678 | | 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)=-2956.858 E(kin)=8228.577 temperature=479.427 | | Etotal =-11185.435 grad(E)=36.599 E(BOND)=2924.820 E(ANGL)=2365.462 | | E(DIHE)=2893.736 E(IMPR)=257.560 E(VDW )=497.308 E(ELEC)=-20243.482 | | E(HARM)=0.000 E(CDIH)=17.098 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)=168.328 E(kin)=124.746 temperature=7.268 | | Etotal =118.915 grad(E)=0.642 E(BOND)=80.709 E(ANGL)=63.391 | | E(DIHE)=13.187 E(IMPR)=19.746 E(VDW )=36.183 E(ELEC)=60.212 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=4.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3043.598 E(kin)=8069.991 temperature=470.187 | | Etotal =-11113.589 grad(E)=36.798 E(BOND)=2906.667 E(ANGL)=2383.870 | | E(DIHE)=2891.541 E(IMPR)=237.097 E(VDW )=556.231 E(ELEC)=-20230.999 | | E(HARM)=0.000 E(CDIH)=23.106 E(NCS )=0.000 E(NOE )=118.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3068.213 E(kin)=8146.176 temperature=474.626 | | Etotal =-11214.389 grad(E)=36.460 E(BOND)=2910.528 E(ANGL)=2336.531 | | E(DIHE)=2879.225 E(IMPR)=249.791 E(VDW )=471.301 E(ELEC)=-20182.247 | | E(HARM)=0.000 E(CDIH)=19.367 E(NCS )=0.000 E(NOE )=101.115 | | 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)=17.185 E(kin)=51.827 temperature=3.020 | | Etotal =54.446 grad(E)=0.308 E(BOND)=52.872 E(ANGL)=36.725 | | E(DIHE)=11.455 E(IMPR)=11.559 E(VDW )=58.916 E(ELEC)=75.693 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=9.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3012.536 E(kin)=8187.376 temperature=477.026 | | Etotal =-11199.912 grad(E)=36.530 E(BOND)=2917.674 E(ANGL)=2350.997 | | E(DIHE)=2886.481 E(IMPR)=253.675 E(VDW )=484.304 E(ELEC)=-20212.865 | | E(HARM)=0.000 E(CDIH)=18.232 E(NCS )=0.000 E(NOE )=101.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.965 E(kin)=104.025 temperature=6.061 | | Etotal =93.606 grad(E)=0.508 E(BOND)=68.599 E(ANGL)=53.785 | | E(DIHE)=14.325 E(IMPR)=16.639 E(VDW )=50.589 E(ELEC)=74.933 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=7.139 | | 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 741910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3000.203 E(kin)=8200.204 temperature=477.774 | | Etotal =-11200.408 grad(E)=36.661 E(BOND)=2849.864 E(ANGL)=2427.147 | | E(DIHE)=2876.141 E(IMPR)=249.006 E(VDW )=443.906 E(ELEC)=-20172.270 | | E(HARM)=0.000 E(CDIH)=20.272 E(NCS )=0.000 E(NOE )=105.528 | | 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)=-3016.973 E(kin)=8150.175 temperature=474.859 | | Etotal =-11167.148 grad(E)=36.445 E(BOND)=2904.875 E(ANGL)=2381.976 | | E(DIHE)=2899.550 E(IMPR)=252.062 E(VDW )=509.053 E(ELEC)=-20234.286 | | E(HARM)=0.000 E(CDIH)=19.322 E(NCS )=0.000 E(NOE )=100.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.324 E(kin)=55.642 temperature=3.242 | | Etotal =59.576 grad(E)=0.188 E(BOND)=65.329 E(ANGL)=31.401 | | E(DIHE)=10.705 E(IMPR)=7.420 E(VDW )=44.911 E(ELEC)=71.346 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=5.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3014.015 E(kin)=8174.976 temperature=476.304 | | Etotal =-11188.991 grad(E)=36.501 E(BOND)=2913.408 E(ANGL)=2361.323 | | E(DIHE)=2890.837 E(IMPR)=253.138 E(VDW )=492.554 E(ELEC)=-20220.005 | | E(HARM)=0.000 E(CDIH)=18.596 E(NCS )=0.000 E(NOE )=101.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.474 E(kin)=92.486 temperature=5.389 | | Etotal =85.224 grad(E)=0.431 E(BOND)=67.795 E(ANGL)=49.704 | | E(DIHE)=14.593 E(IMPR)=14.265 E(VDW )=50.146 E(ELEC)=74.445 | | E(HARM)=0.000 E(CDIH)=4.726 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 741517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3194.432 E(kin)=8164.949 temperature=475.720 | | Etotal =-11359.381 grad(E)=35.960 E(BOND)=2786.183 E(ANGL)=2345.267 | | E(DIHE)=2897.246 E(IMPR)=243.343 E(VDW )=490.874 E(ELEC)=-20226.285 | | E(HARM)=0.000 E(CDIH)=19.416 E(NCS )=0.000 E(NOE )=84.575 | | 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)=-3132.982 E(kin)=8174.165 temperature=476.256 | | Etotal =-11307.147 grad(E)=36.238 E(BOND)=2879.882 E(ANGL)=2384.651 | | E(DIHE)=2900.169 E(IMPR)=259.406 E(VDW )=447.389 E(ELEC)=-20301.395 | | E(HARM)=0.000 E(CDIH)=18.498 E(NCS )=0.000 E(NOE )=104.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.270 E(kin)=44.922 temperature=2.617 | | Etotal =50.275 grad(E)=0.270 E(BOND)=65.019 E(ANGL)=33.032 | | E(DIHE)=9.641 E(IMPR)=6.113 E(VDW )=26.821 E(ELEC)=53.302 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=8.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3043.757 E(kin)=8174.773 temperature=476.292 | | Etotal =-11218.530 grad(E)=36.435 E(BOND)=2905.026 E(ANGL)=2367.155 | | E(DIHE)=2893.170 E(IMPR)=254.705 E(VDW )=481.262 E(ELEC)=-20240.353 | | E(HARM)=0.000 E(CDIH)=18.571 E(NCS )=0.000 E(NOE )=101.933 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.247 E(kin)=83.186 temperature=4.847 | | Etotal =93.257 grad(E)=0.413 E(BOND)=68.664 E(ANGL)=47.198 | | E(DIHE)=14.117 E(IMPR)=13.013 E(VDW )=49.480 E(ELEC)=78.159 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=7.168 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.00682 0.06411 0.01740 ang. mom. [amu A/ps] :-125504.21467-186333.39843 102231.26126 kin. ener. [Kcal/mol] : 1.53404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3524.747 E(kin)=7726.831 temperature=450.193 | | Etotal =-11251.578 grad(E)=35.511 E(BOND)=2731.680 E(ANGL)=2410.236 | | E(DIHE)=2897.246 E(IMPR)=340.680 E(VDW )=490.874 E(ELEC)=-20226.285 | | E(HARM)=0.000 E(CDIH)=19.416 E(NCS )=0.000 E(NOE )=84.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3905.959 E(kin)=7691.866 temperature=448.156 | | Etotal =-11597.825 grad(E)=34.125 E(BOND)=2567.992 E(ANGL)=2250.193 | | E(DIHE)=2884.366 E(IMPR)=288.145 E(VDW )=413.465 E(ELEC)=-20127.376 | | E(HARM)=0.000 E(CDIH)=20.817 E(NCS )=0.000 E(NOE )=104.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3827.141 E(kin)=7767.486 temperature=452.562 | | Etotal =-11594.627 grad(E)=34.324 E(BOND)=2655.784 E(ANGL)=2258.325 | | E(DIHE)=2898.590 E(IMPR)=299.086 E(VDW )=457.607 E(ELEC)=-20282.258 | | E(HARM)=0.000 E(CDIH)=17.339 E(NCS )=0.000 E(NOE )=100.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.075 E(kin)=74.941 temperature=4.366 | | Etotal =80.395 grad(E)=0.388 E(BOND)=71.323 E(ANGL)=50.120 | | E(DIHE)=7.096 E(IMPR)=13.841 E(VDW )=22.917 E(ELEC)=60.058 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=5.829 | | 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 743751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3891.235 E(kin)=7724.795 temperature=450.075 | | Etotal =-11616.030 grad(E)=34.034 E(BOND)=2679.051 E(ANGL)=2172.217 | | E(DIHE)=2886.646 E(IMPR)=267.564 E(VDW )=514.503 E(ELEC)=-20272.795 | | E(HARM)=0.000 E(CDIH)=15.576 E(NCS )=0.000 E(NOE )=121.207 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3863.891 E(kin)=7722.157 temperature=449.921 | | Etotal =-11586.049 grad(E)=34.306 E(BOND)=2657.353 E(ANGL)=2227.375 | | E(DIHE)=2893.280 E(IMPR)=286.363 E(VDW )=524.195 E(ELEC)=-20303.938 | | E(HARM)=0.000 E(CDIH)=16.878 E(NCS )=0.000 E(NOE )=112.445 | | 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)=30.195 E(kin)=67.957 temperature=3.959 | | Etotal =71.424 grad(E)=0.392 E(BOND)=72.707 E(ANGL)=42.276 | | E(DIHE)=17.238 E(IMPR)=11.531 E(VDW )=48.694 E(ELEC)=80.765 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=6.564 | | 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)=-3845.516 E(kin)=7744.822 temperature=451.241 | | Etotal =-11590.338 grad(E)=34.315 E(BOND)=2656.568 E(ANGL)=2242.850 | | E(DIHE)=2895.935 E(IMPR)=292.725 E(VDW )=490.901 E(ELEC)=-20293.098 | | E(HARM)=0.000 E(CDIH)=17.108 E(NCS )=0.000 E(NOE )=106.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=80.784 E(kin)=75.039 temperature=4.372 | | Etotal =76.163 grad(E)=0.390 E(BOND)=72.023 E(ANGL)=48.879 | | E(DIHE)=13.446 E(IMPR)=14.239 E(VDW )=50.564 E(ELEC)=71.990 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=8.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3863.759 E(kin)=7769.194 temperature=452.661 | | Etotal =-11632.953 grad(E)=34.010 E(BOND)=2608.473 E(ANGL)=2216.924 | | E(DIHE)=2907.351 E(IMPR)=279.428 E(VDW )=575.552 E(ELEC)=-20343.369 | | E(HARM)=0.000 E(CDIH)=12.431 E(NCS )=0.000 E(NOE )=110.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3899.985 E(kin)=7721.005 temperature=449.854 | | Etotal =-11620.990 grad(E)=34.261 E(BOND)=2647.667 E(ANGL)=2211.937 | | E(DIHE)=2893.026 E(IMPR)=273.861 E(VDW )=518.766 E(ELEC)=-20295.387 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=111.786 | | 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)=23.071 E(kin)=49.756 temperature=2.899 | | Etotal =54.122 grad(E)=0.265 E(BOND)=62.335 E(ANGL)=33.712 | | E(DIHE)=7.205 E(IMPR)=14.287 E(VDW )=44.485 E(ELEC)=43.762 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=9.842 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3863.672 E(kin)=7736.883 temperature=450.779 | | Etotal =-11600.555 grad(E)=34.297 E(BOND)=2653.601 E(ANGL)=2232.546 | | E(DIHE)=2894.965 E(IMPR)=286.437 E(VDW )=500.189 E(ELEC)=-20293.861 | | E(HARM)=0.000 E(CDIH)=17.190 E(NCS )=0.000 E(NOE )=108.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=72.024 E(kin)=68.594 temperature=3.997 | | Etotal =71.080 grad(E)=0.355 E(BOND)=69.072 E(ANGL)=46.733 | | E(DIHE)=11.820 E(IMPR)=16.801 E(VDW )=50.365 E(ELEC)=63.989 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=9.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4049.777 E(kin)=7710.346 temperature=449.233 | | Etotal =-11760.123 grad(E)=33.882 E(BOND)=2608.612 E(ANGL)=2228.479 | | E(DIHE)=2911.550 E(IMPR)=274.501 E(VDW )=536.022 E(ELEC)=-20421.365 | | E(HARM)=0.000 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=92.925 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3969.732 E(kin)=7745.013 temperature=451.253 | | Etotal =-11714.745 grad(E)=34.122 E(BOND)=2639.374 E(ANGL)=2235.302 | | E(DIHE)=2893.201 E(IMPR)=281.902 E(VDW )=567.421 E(ELEC)=-20446.198 | | E(HARM)=0.000 E(CDIH)=16.215 E(NCS )=0.000 E(NOE )=98.038 | | 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)=52.633 E(kin)=47.019 temperature=2.739 | | Etotal =61.342 grad(E)=0.221 E(BOND)=58.951 E(ANGL)=38.616 | | E(DIHE)=12.180 E(IMPR)=12.192 E(VDW )=17.809 E(ELEC)=73.292 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=6.853 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3890.187 E(kin)=7738.915 temperature=450.897 | | Etotal =-11629.103 grad(E)=34.253 E(BOND)=2650.044 E(ANGL)=2233.235 | | E(DIHE)=2894.524 E(IMPR)=285.303 E(VDW )=516.997 E(ELEC)=-20331.945 | | E(HARM)=0.000 E(CDIH)=16.946 E(NCS )=0.000 E(NOE )=105.793 | | 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)=81.806 E(kin)=63.984 temperature=3.728 | | Etotal =84.704 grad(E)=0.335 E(BOND)=66.970 E(ANGL)=44.858 | | E(DIHE)=11.935 E(IMPR)=15.897 E(VDW )=53.191 E(ELEC)=93.622 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=9.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.06754 -0.03002 0.01960 ang. mom. [amu A/ps] :-200066.98487 294200.43921-108028.15144 kin. ener. [Kcal/mol] : 2.01181 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4365.679 E(kin)=7270.112 temperature=423.583 | | Etotal =-11635.792 grad(E)=33.548 E(BOND)=2561.498 E(ANGL)=2290.124 | | E(DIHE)=2911.550 E(IMPR)=384.302 E(VDW )=536.022 E(ELEC)=-20421.365 | | E(HARM)=0.000 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=92.925 | | 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 748121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4788.396 E(kin)=7309.030 temperature=425.851 | | Etotal =-12097.425 grad(E)=32.959 E(BOND)=2444.298 E(ANGL)=2119.996 | | E(DIHE)=2885.033 E(IMPR)=287.427 E(VDW )=470.531 E(ELEC)=-20419.847 | | E(HARM)=0.000 E(CDIH)=17.167 E(NCS )=0.000 E(NOE )=97.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4665.225 E(kin)=7346.859 temperature=428.055 | | Etotal =-12012.085 grad(E)=32.926 E(BOND)=2502.929 E(ANGL)=2109.015 | | E(DIHE)=2881.817 E(IMPR)=325.461 E(VDW )=512.522 E(ELEC)=-20456.246 | | E(HARM)=0.000 E(CDIH)=14.787 E(NCS )=0.000 E(NOE )=97.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.042 E(kin)=60.904 temperature=3.549 | | Etotal =102.673 grad(E)=0.226 E(BOND)=43.428 E(ANGL)=46.805 | | E(DIHE)=9.560 E(IMPR)=20.023 E(VDW )=42.152 E(ELEC)=39.150 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=5.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4783.785 E(kin)=7303.094 temperature=425.505 | | Etotal =-12086.879 grad(E)=32.649 E(BOND)=2520.482 E(ANGL)=2063.282 | | E(DIHE)=2894.109 E(IMPR)=299.660 E(VDW )=556.935 E(ELEC)=-20547.043 | | E(HARM)=0.000 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=114.039 | | 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)=-4769.028 E(kin)=7293.068 temperature=424.921 | | Etotal =-12062.096 grad(E)=32.807 E(BOND)=2490.311 E(ANGL)=2066.207 | | E(DIHE)=2897.312 E(IMPR)=298.934 E(VDW )=471.700 E(ELEC)=-20406.364 | | E(HARM)=0.000 E(CDIH)=13.031 E(NCS )=0.000 E(NOE )=106.774 | | 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)=36.324 E(kin)=53.763 temperature=3.132 | | Etotal =61.299 grad(E)=0.291 E(BOND)=45.159 E(ANGL)=31.494 | | E(DIHE)=6.126 E(IMPR)=19.228 E(VDW )=28.437 E(ELEC)=69.749 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=12.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4717.127 E(kin)=7319.964 temperature=426.488 | | Etotal =-12037.091 grad(E)=32.867 E(BOND)=2496.620 E(ANGL)=2087.611 | | E(DIHE)=2889.565 E(IMPR)=312.197 E(VDW )=492.111 E(ELEC)=-20431.305 | | E(HARM)=0.000 E(CDIH)=13.909 E(NCS )=0.000 E(NOE )=102.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.268 E(kin)=63.429 temperature=3.696 | | Etotal =88.175 grad(E)=0.267 E(BOND)=44.749 E(ANGL)=45.270 | | E(DIHE)=11.157 E(IMPR)=23.690 E(VDW )=41.344 E(ELEC)=61.813 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=10.583 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4770.763 E(kin)=7302.400 temperature=425.464 | | Etotal =-12073.163 grad(E)=32.472 E(BOND)=2519.118 E(ANGL)=2020.963 | | E(DIHE)=2870.608 E(IMPR)=309.993 E(VDW )=527.147 E(ELEC)=-20450.359 | | E(HARM)=0.000 E(CDIH)=16.954 E(NCS )=0.000 E(NOE )=112.413 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4793.731 E(kin)=7292.818 temperature=424.906 | | Etotal =-12086.549 grad(E)=32.736 E(BOND)=2485.255 E(ANGL)=2065.511 | | E(DIHE)=2885.051 E(IMPR)=294.905 E(VDW )=578.421 E(ELEC)=-20514.246 | | E(HARM)=0.000 E(CDIH)=15.781 E(NCS )=0.000 E(NOE )=102.774 | | 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)=22.375 E(kin)=34.488 temperature=2.009 | | Etotal =41.521 grad(E)=0.234 E(BOND)=35.409 E(ANGL)=26.795 | | E(DIHE)=9.465 E(IMPR)=5.498 E(VDW )=52.708 E(ELEC)=82.793 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=13.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4742.662 E(kin)=7310.915 temperature=425.960 | | Etotal =-12053.577 grad(E)=32.823 E(BOND)=2492.831 E(ANGL)=2080.244 | | E(DIHE)=2888.060 E(IMPR)=306.433 E(VDW )=520.881 E(ELEC)=-20458.952 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=102.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=97.111 E(kin)=56.942 temperature=3.318 | | Etotal =79.382 grad(E)=0.264 E(BOND)=42.209 E(ANGL)=41.402 | | E(DIHE)=10.834 E(IMPR)=21.229 E(VDW )=61.000 E(ELEC)=79.755 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=11.636 | | 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 746746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4728.433 E(kin)=7295.464 temperature=425.060 | | Etotal =-12023.897 grad(E)=32.373 E(BOND)=2474.465 E(ANGL)=2046.231 | | E(DIHE)=2860.627 E(IMPR)=297.714 E(VDW )=503.635 E(ELEC)=-20332.463 | | E(HARM)=0.000 E(CDIH)=17.245 E(NCS )=0.000 E(NOE )=108.650 | | 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)=-4765.275 E(kin)=7288.638 temperature=424.662 | | Etotal =-12053.913 grad(E)=32.705 E(BOND)=2484.580 E(ANGL)=2066.816 | | E(DIHE)=2885.491 E(IMPR)=300.992 E(VDW )=515.552 E(ELEC)=-20420.484 | | E(HARM)=0.000 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=100.181 | | 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)=19.311 E(kin)=43.231 temperature=2.519 | | Etotal =47.447 grad(E)=0.225 E(BOND)=32.881 E(ANGL)=31.639 | | E(DIHE)=15.056 E(IMPR)=7.795 E(VDW )=41.181 E(ELEC)=64.348 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=8.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4748.315 E(kin)=7305.346 temperature=425.636 | | Etotal =-12053.661 grad(E)=32.793 E(BOND)=2490.769 E(ANGL)=2076.887 | | E(DIHE)=2887.418 E(IMPR)=305.073 E(VDW )=519.549 E(ELEC)=-20449.335 | | E(HARM)=0.000 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=101.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=85.218 E(kin)=54.700 temperature=3.187 | | Etotal =72.725 grad(E)=0.260 E(BOND)=40.240 E(ANGL)=39.619 | | E(DIHE)=12.081 E(IMPR)=18.941 E(VDW )=56.745 E(ELEC)=77.995 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=11.044 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.03991 0.02162 -0.01557 ang. mom. [amu A/ps] : 33594.86164 -69876.66837-211672.53854 kin. ener. [Kcal/mol] : 0.79215 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4894.132 E(kin)=6999.630 temperature=407.824 | | Etotal =-11893.762 grad(E)=32.141 E(BOND)=2431.394 E(ANGL)=2100.351 | | E(DIHE)=2860.627 E(IMPR)=416.799 E(VDW )=503.635 E(ELEC)=-20332.463 | | E(HARM)=0.000 E(CDIH)=17.245 E(NCS )=0.000 E(NOE )=108.650 | | 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 747107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5606.748 E(kin)=6945.215 temperature=404.653 | | Etotal =-12551.962 grad(E)=30.854 E(BOND)=2313.614 E(ANGL)=1837.090 | | E(DIHE)=2893.265 E(IMPR)=294.403 E(VDW )=503.249 E(ELEC)=-20507.403 | | E(HARM)=0.000 E(CDIH)=13.857 E(NCS )=0.000 E(NOE )=99.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5382.000 E(kin)=6951.657 temperature=405.029 | | Etotal =-12333.658 grad(E)=31.585 E(BOND)=2373.886 E(ANGL)=1957.148 | | E(DIHE)=2870.913 E(IMPR)=342.607 E(VDW )=485.394 E(ELEC)=-20479.241 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=99.611 | | 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)=208.318 E(kin)=73.690 temperature=4.293 | | Etotal =160.215 grad(E)=0.355 E(BOND)=49.263 E(ANGL)=57.551 | | E(DIHE)=11.972 E(IMPR)=23.536 E(VDW )=16.656 E(ELEC)=73.005 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5720.266 E(kin)=6858.050 temperature=399.575 | | Etotal =-12578.317 grad(E)=31.275 E(BOND)=2378.408 E(ANGL)=1855.730 | | E(DIHE)=2881.116 E(IMPR)=297.058 E(VDW )=636.866 E(ELEC)=-20743.012 | | E(HARM)=0.000 E(CDIH)=14.216 E(NCS )=0.000 E(NOE )=101.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5652.370 E(kin)=6877.254 temperature=400.694 | | Etotal =-12529.624 grad(E)=31.278 E(BOND)=2342.871 E(ANGL)=1878.669 | | E(DIHE)=2884.366 E(IMPR)=307.575 E(VDW )=572.296 E(ELEC)=-20628.929 | | E(HARM)=0.000 E(CDIH)=15.037 E(NCS )=0.000 E(NOE )=98.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.336 E(kin)=43.634 temperature=2.542 | | Etotal =63.640 grad(E)=0.208 E(BOND)=38.138 E(ANGL)=26.792 | | E(DIHE)=7.461 E(IMPR)=16.015 E(VDW )=38.441 E(ELEC)=80.963 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=8.362 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5517.185 E(kin)=6914.456 temperature=402.861 | | Etotal =-12431.641 grad(E)=31.431 E(BOND)=2358.379 E(ANGL)=1917.909 | | E(DIHE)=2877.639 E(IMPR)=325.091 E(VDW )=528.845 E(ELEC)=-20554.085 | | E(HARM)=0.000 E(CDIH)=15.530 E(NCS )=0.000 E(NOE )=99.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.487 E(kin)=71.071 temperature=4.141 | | Etotal =156.397 grad(E)=0.329 E(BOND)=46.703 E(ANGL)=59.621 | | E(DIHE)=12.031 E(IMPR)=26.683 E(VDW )=52.589 E(ELEC)=107.443 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=7.201 | | 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 749396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5795.446 E(kin)=6823.233 temperature=397.546 | | Etotal =-12618.680 grad(E)=31.292 E(BOND)=2355.049 E(ANGL)=1912.212 | | E(DIHE)=2866.526 E(IMPR)=299.365 E(VDW )=675.474 E(ELEC)=-20842.891 | | E(HARM)=0.000 E(CDIH)=14.959 E(NCS )=0.000 E(NOE )=100.625 | | 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)=-5810.625 E(kin)=6874.067 temperature=400.508 | | Etotal =-12684.692 grad(E)=31.120 E(BOND)=2315.253 E(ANGL)=1886.443 | | E(DIHE)=2884.135 E(IMPR)=307.179 E(VDW )=628.608 E(ELEC)=-20819.112 | | E(HARM)=0.000 E(CDIH)=15.392 E(NCS )=0.000 E(NOE )=97.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.253 E(kin)=54.268 temperature=3.162 | | Etotal =50.039 grad(E)=0.217 E(BOND)=40.417 E(ANGL)=28.246 | | E(DIHE)=7.617 E(IMPR)=7.576 E(VDW )=34.823 E(ELEC)=40.098 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=6.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5614.999 E(kin)=6900.993 temperature=402.077 | | Etotal =-12515.991 grad(E)=31.328 E(BOND)=2344.003 E(ANGL)=1907.420 | | E(DIHE)=2879.805 E(IMPR)=319.120 E(VDW )=562.100 E(ELEC)=-20642.427 | | E(HARM)=0.000 E(CDIH)=15.484 E(NCS )=0.000 E(NOE )=98.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.471 E(kin)=68.641 temperature=3.999 | | Etotal =177.119 grad(E)=0.331 E(BOND)=49.111 E(ANGL)=53.439 | | E(DIHE)=11.190 E(IMPR)=23.772 E(VDW )=66.780 E(ELEC)=154.405 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=6.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5817.397 E(kin)=6914.953 temperature=402.890 | | Etotal =-12732.349 grad(E)=30.889 E(BOND)=2266.994 E(ANGL)=1924.719 | | E(DIHE)=2862.480 E(IMPR)=305.138 E(VDW )=534.805 E(ELEC)=-20736.067 | | E(HARM)=0.000 E(CDIH)=12.552 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5811.677 E(kin)=6870.071 temperature=400.275 | | Etotal =-12681.748 grad(E)=31.088 E(BOND)=2315.173 E(ANGL)=1879.889 | | E(DIHE)=2875.212 E(IMPR)=311.927 E(VDW )=596.266 E(ELEC)=-20772.669 | | E(HARM)=0.000 E(CDIH)=13.193 E(NCS )=0.000 E(NOE )=99.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.199 E(kin)=34.717 temperature=2.023 | | Etotal =39.653 grad(E)=0.173 E(BOND)=31.995 E(ANGL)=36.119 | | E(DIHE)=11.609 E(IMPR)=9.925 E(VDW )=44.186 E(ELEC)=44.208 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=6.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5664.168 E(kin)=6893.262 temperature=401.626 | | Etotal =-12557.430 grad(E)=31.268 E(BOND)=2336.796 E(ANGL)=1900.538 | | E(DIHE)=2878.656 E(IMPR)=317.322 E(VDW )=570.641 E(ELEC)=-20674.988 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=98.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.292 E(kin)=63.358 temperature=3.691 | | Etotal =170.509 grad(E)=0.316 E(BOND)=47.124 E(ANGL)=51.089 | | E(DIHE)=11.470 E(IMPR)=21.404 E(VDW )=63.653 E(ELEC)=146.798 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=6.723 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.00505 -0.01393 -0.01971 ang. mom. [amu A/ps] : -34540.17695 153186.45762 238821.38710 kin. ener. [Kcal/mol] : 0.20909 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6246.820 E(kin)=6347.213 temperature=369.812 | | Etotal =-12594.033 grad(E)=30.735 E(BOND)=2229.779 E(ANGL)=1978.196 | | E(DIHE)=2862.480 E(IMPR)=427.193 E(VDW )=534.805 E(ELEC)=-20736.067 | | E(HARM)=0.000 E(CDIH)=12.552 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 | ------------------------------------------------------------------------------- NBONDS: found 751351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6576.123 E(kin)=6485.802 temperature=377.886 | | Etotal =-13061.926 grad(E)=30.259 E(BOND)=2176.233 E(ANGL)=1808.345 | | E(DIHE)=2860.688 E(IMPR)=320.628 E(VDW )=594.961 E(ELEC)=-20939.691 | | E(HARM)=0.000 E(CDIH)=12.906 E(NCS )=0.000 E(NOE )=104.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6437.229 E(kin)=6479.832 temperature=377.538 | | Etotal =-12917.061 grad(E)=30.292 E(BOND)=2212.207 E(ANGL)=1822.020 | | E(DIHE)=2870.319 E(IMPR)=344.419 E(VDW )=543.097 E(ELEC)=-20826.350 | | E(HARM)=0.000 E(CDIH)=14.586 E(NCS )=0.000 E(NOE )=102.642 | | 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)=117.291 E(kin)=52.499 temperature=3.059 | | Etotal =115.912 grad(E)=0.305 E(BOND)=31.108 E(ANGL)=43.912 | | E(DIHE)=11.580 E(IMPR)=29.085 E(VDW )=39.822 E(ELEC)=91.404 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=8.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6618.565 E(kin)=6442.281 temperature=375.351 | | Etotal =-13060.846 grad(E)=30.385 E(BOND)=2193.322 E(ANGL)=1782.295 | | E(DIHE)=2896.290 E(IMPR)=278.735 E(VDW )=590.893 E(ELEC)=-20916.952 | | E(HARM)=0.000 E(CDIH)=11.251 E(NCS )=0.000 E(NOE )=103.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6635.108 E(kin)=6440.943 temperature=375.273 | | Etotal =-13076.051 grad(E)=30.077 E(BOND)=2189.032 E(ANGL)=1775.113 | | E(DIHE)=2894.034 E(IMPR)=302.285 E(VDW )=612.778 E(ELEC)=-20956.846 | | E(HARM)=0.000 E(CDIH)=13.082 E(NCS )=0.000 E(NOE )=94.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.587 E(kin)=34.451 temperature=2.007 | | Etotal =33.186 grad(E)=0.176 E(BOND)=27.779 E(ANGL)=27.473 | | E(DIHE)=12.770 E(IMPR)=12.143 E(VDW )=29.403 E(ELEC)=42.605 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=5.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6536.168 E(kin)=6460.388 temperature=376.406 | | Etotal =-12996.556 grad(E)=30.185 E(BOND)=2200.619 E(ANGL)=1798.566 | | E(DIHE)=2882.177 E(IMPR)=323.352 E(VDW )=577.938 E(ELEC)=-20891.598 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=98.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.771 E(kin)=48.473 temperature=2.824 | | Etotal =116.567 grad(E)=0.271 E(BOND)=31.685 E(ANGL)=43.492 | | E(DIHE)=17.006 E(IMPR)=30.668 E(VDW )=49.386 E(ELEC)=96.655 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=8.487 | | 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 751591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6652.145 E(kin)=6454.708 temperature=376.075 | | Etotal =-13106.853 grad(E)=30.097 E(BOND)=2181.869 E(ANGL)=1732.086 | | E(DIHE)=2866.597 E(IMPR)=293.733 E(VDW )=556.635 E(ELEC)=-20868.631 | | E(HARM)=0.000 E(CDIH)=20.711 E(NCS )=0.000 E(NOE )=110.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6660.188 E(kin)=6440.036 temperature=375.220 | | Etotal =-13100.224 grad(E)=30.028 E(BOND)=2192.223 E(ANGL)=1758.317 | | E(DIHE)=2871.705 E(IMPR)=288.551 E(VDW )=560.105 E(ELEC)=-20890.055 | | E(HARM)=0.000 E(CDIH)=17.399 E(NCS )=0.000 E(NOE )=101.531 | | 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)=10.846 E(kin)=31.103 temperature=1.812 | | Etotal =31.163 grad(E)=0.248 E(BOND)=24.278 E(ANGL)=21.640 | | E(DIHE)=10.977 E(IMPR)=13.192 E(VDW )=11.507 E(ELEC)=33.343 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=6.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6577.508 E(kin)=6453.604 temperature=376.010 | | Etotal =-13031.112 grad(E)=30.133 E(BOND)=2197.820 E(ANGL)=1785.150 | | E(DIHE)=2878.686 E(IMPR)=311.752 E(VDW )=571.994 E(ELEC)=-20891.084 | | E(HARM)=0.000 E(CDIH)=15.022 E(NCS )=0.000 E(NOE )=99.548 | | 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 150 steps ----------------------- | E(kin)+E(total)=121.178 E(kin)=44.507 temperature=2.593 | | Etotal =108.492 grad(E)=0.274 E(BOND)=29.689 E(ANGL)=42.156 | | E(DIHE)=16.041 E(IMPR)=30.889 E(VDW )=41.723 E(ELEC)=81.236 | | E(HARM)=0.000 E(CDIH)=4.290 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 | ------------------------------------------------------------------------------- NBONDS: found 751558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6623.970 E(kin)=6421.700 temperature=374.152 | | Etotal =-13045.670 grad(E)=30.323 E(BOND)=2232.624 E(ANGL)=1814.471 | | E(DIHE)=2851.053 E(IMPR)=320.381 E(VDW )=647.828 E(ELEC)=-21019.734 | | E(HARM)=0.000 E(CDIH)=12.770 E(NCS )=0.000 E(NOE )=94.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6668.035 E(kin)=6432.325 temperature=374.771 | | Etotal =-13100.359 grad(E)=29.987 E(BOND)=2192.804 E(ANGL)=1792.663 | | E(DIHE)=2857.831 E(IMPR)=320.093 E(VDW )=622.996 E(ELEC)=-20999.820 | | E(HARM)=0.000 E(CDIH)=14.494 E(NCS )=0.000 E(NOE )=98.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.332 E(kin)=34.374 temperature=2.003 | | Etotal =43.133 grad(E)=0.219 E(BOND)=34.692 E(ANGL)=29.370 | | E(DIHE)=7.059 E(IMPR)=16.476 E(VDW )=26.868 E(ELEC)=43.445 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=8.972 | | 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)=-6600.140 E(kin)=6448.284 temperature=375.700 | | Etotal =-13048.424 grad(E)=30.096 E(BOND)=2196.566 E(ANGL)=1787.028 | | E(DIHE)=2873.472 E(IMPR)=313.837 E(VDW )=584.744 E(ELEC)=-20918.268 | | E(HARM)=0.000 E(CDIH)=14.890 E(NCS )=0.000 E(NOE )=99.306 | | 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 200 steps ----------------------- | E(kin)+E(total)=112.684 E(kin)=43.197 temperature=2.517 | | Etotal =100.956 grad(E)=0.269 E(BOND)=31.092 E(ANGL)=39.485 | | E(DIHE)=16.941 E(IMPR)=28.223 E(VDW )=44.428 E(ELEC)=87.397 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=8.240 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.02570 0.01810 0.05842 ang. mom. [amu A/ps] :-126341.56326 -38447.47754 3163.78838 kin. ener. [Kcal/mol] : 1.51431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6976.878 E(kin)=5928.044 temperature=345.389 | | Etotal =-12904.922 grad(E)=30.228 E(BOND)=2194.106 E(ANGL)=1865.585 | | E(DIHE)=2851.053 E(IMPR)=448.534 E(VDW )=647.828 E(ELEC)=-21019.734 | | E(HARM)=0.000 E(CDIH)=12.770 E(NCS )=0.000 E(NOE )=94.936 | | 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 751616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7465.899 E(kin)=6031.064 temperature=351.392 | | Etotal =-13496.963 grad(E)=29.345 E(BOND)=2123.228 E(ANGL)=1603.250 | | E(DIHE)=2869.789 E(IMPR)=320.167 E(VDW )=561.092 E(ELEC)=-21088.801 | | E(HARM)=0.000 E(CDIH)=14.752 E(NCS )=0.000 E(NOE )=99.559 | | 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)=-7254.731 E(kin)=6068.620 temperature=353.580 | | Etotal =-13323.351 grad(E)=29.576 E(BOND)=2144.468 E(ANGL)=1715.209 | | E(DIHE)=2866.628 E(IMPR)=337.489 E(VDW )=614.162 E(ELEC)=-21110.888 | | E(HARM)=0.000 E(CDIH)=13.936 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 50 steps ----------------------- | E(kin)+E(total)=164.561 E(kin)=56.373 temperature=3.285 | | Etotal =155.075 grad(E)=0.259 E(BOND)=37.855 E(ANGL)=63.046 | | E(DIHE)=8.420 E(IMPR)=30.751 E(VDW )=65.150 E(ELEC)=63.219 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=3.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7699.404 E(kin)=5937.541 temperature=345.943 | | Etotal =-13636.944 grad(E)=29.423 E(BOND)=2182.308 E(ANGL)=1627.660 | | E(DIHE)=2903.005 E(IMPR)=283.650 E(VDW )=703.495 E(ELEC)=-21442.203 | | E(HARM)=0.000 E(CDIH)=9.617 E(NCS )=0.000 E(NOE )=95.524 | | 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)=-7605.239 E(kin)=6034.797 temperature=351.609 | | Etotal =-13640.037 grad(E)=29.163 E(BOND)=2107.433 E(ANGL)=1638.550 | | E(DIHE)=2893.438 E(IMPR)=292.072 E(VDW )=635.561 E(ELEC)=-21315.443 | | E(HARM)=0.000 E(CDIH)=15.447 E(NCS )=0.000 E(NOE )=92.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.635 E(kin)=43.345 temperature=2.525 | | Etotal =79.884 grad(E)=0.280 E(BOND)=35.817 E(ANGL)=25.383 | | E(DIHE)=13.106 E(IMPR)=17.023 E(VDW )=33.470 E(ELEC)=80.140 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=7.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7429.985 E(kin)=6051.709 temperature=352.594 | | Etotal =-13481.694 grad(E)=29.369 E(BOND)=2125.951 E(ANGL)=1676.879 | | E(DIHE)=2880.033 E(IMPR)=314.781 E(VDW )=624.861 E(ELEC)=-21213.165 | | E(HARM)=0.000 E(CDIH)=14.692 E(NCS )=0.000 E(NOE )=94.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=217.591 E(kin)=53.051 temperature=3.091 | | Etotal =200.717 grad(E)=0.340 E(BOND)=41.241 E(ANGL)=61.471 | | E(DIHE)=17.350 E(IMPR)=33.666 E(VDW )=52.885 E(ELEC)=125.181 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7651.858 E(kin)=6010.249 temperature=350.179 | | Etotal =-13662.107 grad(E)=29.154 E(BOND)=2128.656 E(ANGL)=1574.524 | | E(DIHE)=2869.787 E(IMPR)=294.143 E(VDW )=682.469 E(ELEC)=-21325.737 | | E(HARM)=0.000 E(CDIH)=12.591 E(NCS )=0.000 E(NOE )=101.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7683.645 E(kin)=6002.148 temperature=349.707 | | Etotal =-13685.793 grad(E)=29.101 E(BOND)=2108.487 E(ANGL)=1637.242 | | E(DIHE)=2880.559 E(IMPR)=296.544 E(VDW )=676.880 E(ELEC)=-21390.848 | | E(HARM)=0.000 E(CDIH)=12.858 E(NCS )=0.000 E(NOE )=92.486 | | 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)=15.167 E(kin)=33.890 temperature=1.975 | | Etotal =37.586 grad(E)=0.245 E(BOND)=32.357 E(ANGL)=29.966 | | E(DIHE)=10.599 E(IMPR)=11.178 E(VDW )=12.431 E(ELEC)=42.440 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7514.538 E(kin)=6035.188 temperature=351.632 | | Etotal =-13549.727 grad(E)=29.280 E(BOND)=2120.129 E(ANGL)=1663.667 | | E(DIHE)=2880.208 E(IMPR)=308.702 E(VDW )=642.201 E(ELEC)=-21272.393 | | E(HARM)=0.000 E(CDIH)=14.080 E(NCS )=0.000 E(NOE )=93.678 | | 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 150 steps ----------------------- | E(kin)+E(total)=214.334 E(kin)=52.962 temperature=3.086 | | Etotal =191.275 grad(E)=0.336 E(BOND)=39.379 E(ANGL)=56.281 | | E(DIHE)=15.434 E(IMPR)=29.515 E(VDW )=50.173 E(ELEC)=134.399 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=6.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7628.446 E(kin)=6078.279 temperature=354.143 | | Etotal =-13706.725 grad(E)=28.803 E(BOND)=2118.509 E(ANGL)=1623.380 | | E(DIHE)=2863.935 E(IMPR)=295.701 E(VDW )=714.569 E(ELEC)=-21435.704 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=104.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7593.288 E(kin)=6005.248 temperature=349.888 | | Etotal =-13598.537 grad(E)=29.205 E(BOND)=2117.091 E(ANGL)=1644.708 | | E(DIHE)=2878.275 E(IMPR)=306.850 E(VDW )=693.869 E(ELEC)=-21353.276 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=102.993 | | 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)=32.924 E(kin)=39.923 temperature=2.326 | | Etotal =48.133 grad(E)=0.265 E(BOND)=31.523 E(ANGL)=27.500 | | E(DIHE)=10.095 E(IMPR)=18.734 E(VDW )=9.950 E(ELEC)=38.399 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=3.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7534.226 E(kin)=6027.703 temperature=351.196 | | Etotal =-13561.929 grad(E)=29.261 E(BOND)=2119.370 E(ANGL)=1658.927 | | E(DIHE)=2879.725 E(IMPR)=308.239 E(VDW )=655.118 E(ELEC)=-21292.613 | | E(HARM)=0.000 E(CDIH)=13.299 E(NCS )=0.000 E(NOE )=96.007 | | 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 200 steps ----------------------- | E(kin)+E(total)=189.442 E(kin)=51.674 temperature=3.011 | | Etotal =168.717 grad(E)=0.322 E(BOND)=37.592 E(ANGL)=51.304 | | E(DIHE)=14.312 E(IMPR)=27.235 E(VDW )=49.126 E(ELEC)=123.055 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=6.836 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.02211 0.02241 0.00524 ang. mom. [amu A/ps] :-303823.16356 275882.93028-185155.78806 kin. ener. [Kcal/mol] : 0.35036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8022.125 E(kin)=5555.058 temperature=323.658 | | Etotal =-13577.183 grad(E)=28.821 E(BOND)=2082.859 E(ANGL)=1670.292 | | E(DIHE)=2863.935 E(IMPR)=413.981 E(VDW )=714.569 E(ELEC)=-21435.704 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=104.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8464.231 E(kin)=5531.013 temperature=322.257 | | Etotal =-13995.244 grad(E)=27.785 E(BOND)=1981.233 E(ANGL)=1579.400 | | E(DIHE)=2895.737 E(IMPR)=288.297 E(VDW )=692.437 E(ELEC)=-21538.657 | | E(HARM)=0.000 E(CDIH)=13.245 E(NCS )=0.000 E(NOE )=93.064 | | 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)=-8343.730 E(kin)=5630.585 temperature=328.058 | | Etotal =-13974.315 grad(E)=27.966 E(BOND)=2008.086 E(ANGL)=1560.036 | | E(DIHE)=2873.706 E(IMPR)=317.146 E(VDW )=673.024 E(ELEC)=-21517.164 | | E(HARM)=0.000 E(CDIH)=10.319 E(NCS )=0.000 E(NOE )=100.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.025 E(kin)=57.655 temperature=3.359 | | Etotal =116.251 grad(E)=0.264 E(BOND)=33.006 E(ANGL)=29.501 | | E(DIHE)=11.790 E(IMPR)=26.579 E(VDW )=31.834 E(ELEC)=42.119 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=4.272 | | 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 752596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8574.743 E(kin)=5524.967 temperature=321.905 | | Etotal =-14099.710 grad(E)=27.799 E(BOND)=2001.626 E(ANGL)=1539.067 | | E(DIHE)=2890.779 E(IMPR)=295.455 E(VDW )=679.449 E(ELEC)=-21615.931 | | E(HARM)=0.000 E(CDIH)=13.166 E(NCS )=0.000 E(NOE )=96.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8493.437 E(kin)=5592.317 temperature=325.829 | | Etotal =-14085.754 grad(E)=27.743 E(BOND)=1982.199 E(ANGL)=1530.481 | | E(DIHE)=2880.321 E(IMPR)=306.794 E(VDW )=681.383 E(ELEC)=-21572.295 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=92.095 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.770 E(kin)=37.812 temperature=2.203 | | Etotal =67.549 grad(E)=0.205 E(BOND)=28.372 E(ANGL)=19.599 | | E(DIHE)=7.463 E(IMPR)=10.682 E(VDW )=12.666 E(ELEC)=55.750 | | E(HARM)=0.000 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=6.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8418.584 E(kin)=5611.451 temperature=326.943 | | Etotal =-14030.035 grad(E)=27.854 E(BOND)=1995.143 E(ANGL)=1545.258 | | E(DIHE)=2877.014 E(IMPR)=311.970 E(VDW )=677.203 E(ELEC)=-21544.729 | | E(HARM)=0.000 E(CDIH)=11.794 E(NCS )=0.000 E(NOE )=96.314 | | 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 100 steps ----------------------- | E(kin)+E(total)=136.041 E(kin)=52.374 temperature=3.052 | | Etotal =110.196 grad(E)=0.261 E(BOND)=33.387 E(ANGL)=29.079 | | E(DIHE)=10.407 E(IMPR)=20.906 E(VDW )=24.585 E(ELEC)=56.576 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=6.819 | | 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 753860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8662.649 E(kin)=5593.963 temperature=325.925 | | Etotal =-14256.612 grad(E)=27.709 E(BOND)=2009.990 E(ANGL)=1527.233 | | E(DIHE)=2860.265 E(IMPR)=298.207 E(VDW )=718.621 E(ELEC)=-21774.523 | | E(HARM)=0.000 E(CDIH)=6.551 E(NCS )=0.000 E(NOE )=97.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8594.567 E(kin)=5590.619 temperature=325.730 | | Etotal =-14185.185 grad(E)=27.656 E(BOND)=1986.597 E(ANGL)=1525.041 | | E(DIHE)=2879.569 E(IMPR)=298.577 E(VDW )=752.443 E(ELEC)=-21735.915 | | E(HARM)=0.000 E(CDIH)=12.598 E(NCS )=0.000 E(NOE )=95.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.971 E(kin)=24.726 temperature=1.441 | | Etotal =45.170 grad(E)=0.141 E(BOND)=28.023 E(ANGL)=25.802 | | E(DIHE)=10.421 E(IMPR)=9.241 E(VDW )=33.700 E(ELEC)=63.406 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=3.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8477.245 E(kin)=5604.507 temperature=326.539 | | Etotal =-14081.751 grad(E)=27.788 E(BOND)=1992.294 E(ANGL)=1538.519 | | E(DIHE)=2877.865 E(IMPR)=307.505 E(VDW )=702.283 E(ELEC)=-21608.458 | | E(HARM)=0.000 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=96.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.786 E(kin)=46.141 temperature=2.688 | | Etotal =118.848 grad(E)=0.247 E(BOND)=31.955 E(ANGL)=29.605 | | E(DIHE)=10.481 E(IMPR)=18.966 E(VDW )=45.161 E(ELEC)=107.688 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=6.014 | | 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 756260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8807.587 E(kin)=5566.667 temperature=324.334 | | Etotal =-14374.254 grad(E)=27.429 E(BOND)=1947.480 E(ANGL)=1513.393 | | E(DIHE)=2860.964 E(IMPR)=308.826 E(VDW )=893.393 E(ELEC)=-22011.518 | | E(HARM)=0.000 E(CDIH)=12.934 E(NCS )=0.000 E(NOE )=100.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8746.647 E(kin)=5594.513 temperature=325.957 | | Etotal =-14341.159 grad(E)=27.499 E(BOND)=1972.682 E(ANGL)=1517.874 | | E(DIHE)=2865.946 E(IMPR)=298.750 E(VDW )=769.985 E(ELEC)=-21879.164 | | E(HARM)=0.000 E(CDIH)=13.016 E(NCS )=0.000 E(NOE )=99.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.437 E(kin)=29.938 temperature=1.744 | | Etotal =51.461 grad(E)=0.214 E(BOND)=31.542 E(ANGL)=23.699 | | E(DIHE)=5.959 E(IMPR)=18.190 E(VDW )=57.662 E(ELEC)=85.750 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=4.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8544.595 E(kin)=5602.008 temperature=326.393 | | Etotal =-14146.603 grad(E)=27.716 E(BOND)=1987.391 E(ANGL)=1533.358 | | E(DIHE)=2874.886 E(IMPR)=305.317 E(VDW )=719.209 E(ELEC)=-21676.135 | | E(HARM)=0.000 E(CDIH)=12.300 E(NCS )=0.000 E(NOE )=97.071 | | 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 200 steps ----------------------- | E(kin)+E(total)=169.782 E(kin)=42.890 temperature=2.499 | | Etotal =154.509 grad(E)=0.270 E(BOND)=32.965 E(ANGL)=29.626 | | E(DIHE)=10.858 E(IMPR)=19.154 E(VDW )=56.747 E(ELEC)=155.808 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=5.918 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.02847 -0.00506 0.02050 ang. mom. [amu A/ps] : -1070.76477-256552.96386 -98288.28962 kin. ener. [Kcal/mol] : 0.43234 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9099.297 E(kin)=5139.511 temperature=299.447 | | Etotal =-14238.808 grad(E)=27.577 E(BOND)=1916.034 E(ANGL)=1559.705 | | E(DIHE)=2860.964 E(IMPR)=429.406 E(VDW )=893.393 E(ELEC)=-22011.518 | | E(HARM)=0.000 E(CDIH)=12.934 E(NCS )=0.000 E(NOE )=100.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9531.449 E(kin)=5221.106 temperature=304.201 | | Etotal =-14752.554 grad(E)=26.802 E(BOND)=1876.548 E(ANGL)=1440.161 | | E(DIHE)=2879.510 E(IMPR)=281.357 E(VDW )=841.742 E(ELEC)=-22172.104 | | E(HARM)=0.000 E(CDIH)=6.929 E(NCS )=0.000 E(NOE )=93.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9386.614 E(kin)=5203.482 temperature=303.174 | | Etotal =-14590.096 grad(E)=27.018 E(BOND)=1917.477 E(ANGL)=1460.344 | | E(DIHE)=2870.473 E(IMPR)=301.702 E(VDW )=801.796 E(ELEC)=-22055.253 | | E(HARM)=0.000 E(CDIH)=12.561 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.290 E(kin)=45.977 temperature=2.679 | | Etotal =107.063 grad(E)=0.222 E(BOND)=33.470 E(ANGL)=28.403 | | E(DIHE)=5.850 E(IMPR)=28.794 E(VDW )=37.397 E(ELEC)=45.636 | | E(HARM)=0.000 E(CDIH)=3.042 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 756567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9758.000 E(kin)=5152.505 temperature=300.204 | | Etotal =-14910.505 grad(E)=26.539 E(BOND)=1906.350 E(ANGL)=1410.716 | | E(DIHE)=2870.512 E(IMPR)=280.630 E(VDW )=906.122 E(ELEC)=-22380.945 | | E(HARM)=0.000 E(CDIH)=11.636 E(NCS )=0.000 E(NOE )=84.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9681.884 E(kin)=5175.597 temperature=301.549 | | Etotal =-14857.481 grad(E)=26.669 E(BOND)=1898.106 E(ANGL)=1400.368 | | E(DIHE)=2880.205 E(IMPR)=274.070 E(VDW )=859.998 E(ELEC)=-22278.386 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=96.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.524 E(kin)=42.582 temperature=2.481 | | Etotal =66.874 grad(E)=0.191 E(BOND)=44.498 E(ANGL)=20.534 | | E(DIHE)=10.794 E(IMPR)=10.618 E(VDW )=30.458 E(ELEC)=56.839 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=4.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9534.249 E(kin)=5189.540 temperature=302.361 | | Etotal =-14723.788 grad(E)=26.843 E(BOND)=1907.791 E(ANGL)=1430.356 | | E(DIHE)=2875.339 E(IMPR)=287.886 E(VDW )=830.897 E(ELEC)=-22166.820 | | E(HARM)=0.000 E(CDIH)=12.199 E(NCS )=0.000 E(NOE )=98.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.923 E(kin)=46.453 temperature=2.707 | | Etotal =160.751 grad(E)=0.271 E(BOND)=40.546 E(ANGL)=38.903 | | E(DIHE)=9.952 E(IMPR)=25.725 E(VDW )=44.833 E(ELEC)=122.897 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=5.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9722.767 E(kin)=5130.726 temperature=298.935 | | Etotal =-14853.494 grad(E)=26.473 E(BOND)=1923.849 E(ANGL)=1403.184 | | E(DIHE)=2890.150 E(IMPR)=265.452 E(VDW )=803.310 E(ELEC)=-22239.284 | | E(HARM)=0.000 E(CDIH)=11.787 E(NCS )=0.000 E(NOE )=88.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9753.125 E(kin)=5143.715 temperature=299.691 | | Etotal =-14896.839 grad(E)=26.533 E(BOND)=1885.815 E(ANGL)=1388.718 | | E(DIHE)=2867.263 E(IMPR)=275.634 E(VDW )=901.069 E(ELEC)=-22324.491 | | E(HARM)=0.000 E(CDIH)=11.271 E(NCS )=0.000 E(NOE )=97.881 | | 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)=12.062 E(kin)=28.997 temperature=1.689 | | Etotal =32.605 grad(E)=0.205 E(BOND)=38.498 E(ANGL)=24.751 | | E(DIHE)=10.114 E(IMPR)=11.119 E(VDW )=35.111 E(ELEC)=62.592 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=7.271 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9607.207 E(kin)=5174.265 temperature=301.471 | | Etotal =-14781.472 grad(E)=26.740 E(BOND)=1900.466 E(ANGL)=1416.477 | | E(DIHE)=2872.647 E(IMPR)=283.802 E(VDW )=854.288 E(ELEC)=-22219.377 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=98.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.993 E(kin)=46.750 temperature=2.724 | | Etotal =155.681 grad(E)=0.291 E(BOND)=41.199 E(ANGL)=39.981 | | E(DIHE)=10.706 E(IMPR)=22.711 E(VDW )=53.340 E(ELEC)=129.998 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=6.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9758.226 E(kin)=5098.772 temperature=297.073 | | Etotal =-14856.998 grad(E)=26.789 E(BOND)=1945.616 E(ANGL)=1418.859 | | E(DIHE)=2879.469 E(IMPR)=267.170 E(VDW )=887.597 E(ELEC)=-22373.023 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=108.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9721.996 E(kin)=5153.491 temperature=300.261 | | Etotal =-14875.487 grad(E)=26.530 E(BOND)=1888.400 E(ANGL)=1399.294 | | E(DIHE)=2883.923 E(IMPR)=268.241 E(VDW )=825.320 E(ELEC)=-22250.051 | | E(HARM)=0.000 E(CDIH)=10.139 E(NCS )=0.000 E(NOE )=99.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.595 E(kin)=35.111 temperature=2.046 | | Etotal =44.390 grad(E)=0.193 E(BOND)=30.954 E(ANGL)=23.871 | | E(DIHE)=10.356 E(IMPR)=9.929 E(VDW )=37.512 E(ELEC)=76.574 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=8.370 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9635.904 E(kin)=5169.071 temperature=301.169 | | Etotal =-14804.976 grad(E)=26.687 E(BOND)=1897.450 E(ANGL)=1412.181 | | E(DIHE)=2875.466 E(IMPR)=279.912 E(VDW )=847.046 E(ELEC)=-22227.045 | | E(HARM)=0.000 E(CDIH)=11.452 E(NCS )=0.000 E(NOE )=98.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.057 E(kin)=45.036 temperature=2.624 | | Etotal =142.574 grad(E)=0.284 E(BOND)=39.241 E(ANGL)=37.372 | | E(DIHE)=11.688 E(IMPR)=21.375 E(VDW )=51.410 E(ELEC)=119.654 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=6.864 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00383 0.01678 -0.02012 ang. mom. [amu A/ps] :-138282.59555 -79900.96093 87089.22236 kin. ener. [Kcal/mol] : 0.24117 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9991.726 E(kin)=4764.664 temperature=277.607 | | Etotal =-14756.390 grad(E)=26.985 E(BOND)=1915.758 E(ANGL)=1462.137 | | E(DIHE)=2879.469 E(IMPR)=354.358 E(VDW )=887.597 E(ELEC)=-22373.023 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=108.633 | | 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 756131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10564.463 E(kin)=4704.112 temperature=274.079 | | Etotal =-15268.575 grad(E)=25.896 E(BOND)=1876.546 E(ANGL)=1287.821 | | E(DIHE)=2894.626 E(IMPR)=257.449 E(VDW )=787.543 E(ELEC)=-22482.409 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=103.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10353.700 E(kin)=4788.264 temperature=278.982 | | Etotal =-15141.964 grad(E)=26.217 E(BOND)=1834.665 E(ANGL)=1351.771 | | E(DIHE)=2876.725 E(IMPR)=265.805 E(VDW )=811.147 E(ELEC)=-22389.439 | | E(HARM)=0.000 E(CDIH)=10.431 E(NCS )=0.000 E(NOE )=96.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.540 E(kin)=45.457 temperature=2.648 | | Etotal =151.080 grad(E)=0.297 E(BOND)=41.543 E(ANGL)=41.156 | | E(DIHE)=6.100 E(IMPR)=23.888 E(VDW )=40.059 E(ELEC)=43.255 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=8.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10735.100 E(kin)=4727.862 temperature=275.462 | | Etotal =-15462.961 grad(E)=25.588 E(BOND)=1811.382 E(ANGL)=1324.032 | | E(DIHE)=2874.953 E(IMPR)=266.962 E(VDW )=936.807 E(ELEC)=-22780.574 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=90.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10661.687 E(kin)=4741.235 temperature=276.242 | | Etotal =-15402.923 grad(E)=25.778 E(BOND)=1801.308 E(ANGL)=1309.024 | | E(DIHE)=2871.740 E(IMPR)=263.239 E(VDW )=901.448 E(ELEC)=-22663.500 | | E(HARM)=0.000 E(CDIH)=11.245 E(NCS )=0.000 E(NOE )=102.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.053 E(kin)=29.140 temperature=1.698 | | Etotal =66.628 grad(E)=0.183 E(BOND)=37.803 E(ANGL)=19.481 | | E(DIHE)=9.078 E(IMPR)=10.439 E(VDW )=45.449 E(ELEC)=108.458 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=7.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10507.694 E(kin)=4764.750 temperature=277.612 | | Etotal =-15272.444 grad(E)=25.998 E(BOND)=1817.987 E(ANGL)=1330.397 | | E(DIHE)=2874.233 E(IMPR)=264.522 E(VDW )=856.298 E(ELEC)=-22526.469 | | E(HARM)=0.000 E(CDIH)=10.838 E(NCS )=0.000 E(NOE )=99.752 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.571 E(kin)=44.840 temperature=2.613 | | Etotal =175.091 grad(E)=0.330 E(BOND)=43.077 E(ANGL)=38.645 | | E(DIHE)=8.125 E(IMPR)=18.478 E(VDW )=62.240 E(ELEC)=159.982 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=8.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10771.729 E(kin)=4724.146 temperature=275.246 | | Etotal =-15495.875 grad(E)=25.743 E(BOND)=1791.958 E(ANGL)=1335.076 | | E(DIHE)=2861.185 E(IMPR)=255.463 E(VDW )=959.060 E(ELEC)=-22808.932 | | E(HARM)=0.000 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=95.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10705.883 E(kin)=4724.682 temperature=275.277 | | Etotal =-15430.565 grad(E)=25.740 E(BOND)=1807.119 E(ANGL)=1315.315 | | E(DIHE)=2877.283 E(IMPR)=258.720 E(VDW )=1007.541 E(ELEC)=-22805.256 | | E(HARM)=0.000 E(CDIH)=11.141 E(NCS )=0.000 E(NOE )=97.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.153 E(kin)=45.405 temperature=2.645 | | Etotal =66.749 grad(E)=0.129 E(BOND)=31.920 E(ANGL)=24.092 | | E(DIHE)=11.280 E(IMPR)=12.758 E(VDW )=29.522 E(ELEC)=40.434 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=4.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10573.757 E(kin)=4751.394 temperature=276.833 | | Etotal =-15325.151 grad(E)=25.912 E(BOND)=1814.364 E(ANGL)=1325.370 | | E(DIHE)=2875.249 E(IMPR)=262.588 E(VDW )=906.712 E(ELEC)=-22619.398 | | E(HARM)=0.000 E(CDIH)=10.939 E(NCS )=0.000 E(NOE )=99.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.268 E(kin)=48.830 temperature=2.845 | | Etotal =165.769 grad(E)=0.305 E(BOND)=40.037 E(ANGL)=35.209 | | E(DIHE)=9.407 E(IMPR)=17.011 E(VDW )=89.198 E(ELEC)=186.760 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=7.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10791.056 E(kin)=4693.738 temperature=273.474 | | Etotal =-15484.794 grad(E)=25.790 E(BOND)=1791.189 E(ANGL)=1323.652 | | E(DIHE)=2861.048 E(IMPR)=260.596 E(VDW )=980.808 E(ELEC)=-22813.814 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=100.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10793.516 E(kin)=4722.285 temperature=275.137 | | Etotal =-15515.801 grad(E)=25.639 E(BOND)=1789.585 E(ANGL)=1309.753 | | E(DIHE)=2862.713 E(IMPR)=259.492 E(VDW )=934.969 E(ELEC)=-22783.362 | | E(HARM)=0.000 E(CDIH)=10.826 E(NCS )=0.000 E(NOE )=100.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.544 E(kin)=20.909 temperature=1.218 | | Etotal =20.265 grad(E)=0.132 E(BOND)=28.942 E(ANGL)=24.061 | | E(DIHE)=3.979 E(IMPR)=9.544 E(VDW )=29.881 E(ELEC)=41.732 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=6.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10628.697 E(kin)=4744.117 temperature=276.409 | | Etotal =-15372.813 grad(E)=25.843 E(BOND)=1808.169 E(ANGL)=1321.466 | | E(DIHE)=2872.115 E(IMPR)=261.814 E(VDW )=913.776 E(ELEC)=-22660.389 | | E(HARM)=0.000 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=99.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.335 E(kin)=45.348 temperature=2.642 | | Etotal =165.913 grad(E)=0.297 E(BOND)=39.073 E(ANGL)=33.470 | | E(DIHE)=9.990 E(IMPR)=15.543 E(VDW )=79.625 E(ELEC)=177.864 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=7.427 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.02801 0.03050 -0.02375 ang. mom. [amu A/ps] : -2671.78169 158050.96801 -79263.94310 kin. ener. [Kcal/mol] : 0.78411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11074.770 E(kin)=4313.849 temperature=251.340 | | Etotal =-15388.619 grad(E)=26.168 E(BOND)=1765.068 E(ANGL)=1365.590 | | E(DIHE)=2861.048 E(IMPR)=340.954 E(VDW )=980.808 E(ELEC)=-22813.814 | | E(HARM)=0.000 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=100.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11630.312 E(kin)=4294.787 temperature=250.230 | | Etotal =-15925.099 grad(E)=24.997 E(BOND)=1737.254 E(ANGL)=1202.518 | | E(DIHE)=2873.109 E(IMPR)=263.905 E(VDW )=1036.021 E(ELEC)=-23143.485 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=100.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11412.542 E(kin)=4357.792 temperature=253.901 | | Etotal =-15770.333 grad(E)=25.332 E(BOND)=1715.518 E(ANGL)=1256.517 | | E(DIHE)=2873.655 E(IMPR)=261.219 E(VDW )=998.297 E(ELEC)=-22979.050 | | E(HARM)=0.000 E(CDIH)=10.472 E(NCS )=0.000 E(NOE )=93.038 | | 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)=159.469 E(kin)=48.367 temperature=2.818 | | Etotal =135.397 grad(E)=0.269 E(BOND)=34.841 E(ANGL)=41.916 | | E(DIHE)=7.250 E(IMPR)=14.115 E(VDW )=22.665 E(ELEC)=95.906 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=6.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11737.119 E(kin)=4262.152 temperature=248.328 | | Etotal =-15999.271 grad(E)=24.982 E(BOND)=1741.749 E(ANGL)=1179.890 | | E(DIHE)=2874.778 E(IMPR)=249.668 E(VDW )=1085.903 E(ELEC)=-23240.661 | | E(HARM)=0.000 E(CDIH)=10.192 E(NCS )=0.000 E(NOE )=99.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11684.030 E(kin)=4303.777 temperature=250.754 | | Etotal =-15987.807 grad(E)=24.935 E(BOND)=1688.389 E(ANGL)=1204.781 | | E(DIHE)=2873.699 E(IMPR)=255.443 E(VDW )=1056.581 E(ELEC)=-23173.533 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=94.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.253 E(kin)=33.587 temperature=1.957 | | Etotal =50.545 grad(E)=0.176 E(BOND)=29.007 E(ANGL)=17.041 | | E(DIHE)=4.546 E(IMPR)=11.311 E(VDW )=31.465 E(ELEC)=56.562 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=6.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11548.286 E(kin)=4330.784 temperature=252.327 | | Etotal =-15879.070 grad(E)=25.133 E(BOND)=1701.954 E(ANGL)=1230.649 | | E(DIHE)=2873.677 E(IMPR)=258.331 E(VDW )=1027.439 E(ELEC)=-23076.291 | | E(HARM)=0.000 E(CDIH)=11.297 E(NCS )=0.000 E(NOE )=93.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.865 E(kin)=49.630 temperature=2.892 | | Etotal =149.222 grad(E)=0.302 E(BOND)=34.809 E(ANGL)=41.144 | | E(DIHE)=6.051 E(IMPR)=13.112 E(VDW )=40.014 E(ELEC)=125.118 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=6.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11751.014 E(kin)=4317.690 temperature=251.564 | | Etotal =-16068.704 grad(E)=24.805 E(BOND)=1704.542 E(ANGL)=1152.205 | | E(DIHE)=2880.742 E(IMPR)=238.096 E(VDW )=1104.483 E(ELEC)=-23258.088 | | E(HARM)=0.000 E(CDIH)=10.621 E(NCS )=0.000 E(NOE )=98.693 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11732.753 E(kin)=4293.841 temperature=250.175 | | Etotal =-16026.594 grad(E)=24.855 E(BOND)=1679.888 E(ANGL)=1208.251 | | E(DIHE)=2877.560 E(IMPR)=240.328 E(VDW )=1043.472 E(ELEC)=-23186.927 | | E(HARM)=0.000 E(CDIH)=8.774 E(NCS )=0.000 E(NOE )=102.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.448 E(kin)=22.868 temperature=1.332 | | Etotal =25.047 grad(E)=0.166 E(BOND)=28.072 E(ANGL)=21.446 | | E(DIHE)=4.703 E(IMPR)=9.412 E(VDW )=37.102 E(ELEC)=43.603 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=3.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11609.775 E(kin)=4318.470 temperature=251.610 | | Etotal =-15928.245 grad(E)=25.041 E(BOND)=1694.599 E(ANGL)=1223.183 | | E(DIHE)=2874.971 E(IMPR)=252.330 E(VDW )=1032.783 E(ELEC)=-23113.170 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=96.603 | | 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 150 steps ----------------------- | E(kin)+E(total)=170.041 E(kin)=46.040 temperature=2.682 | | Etotal =141.033 grad(E)=0.295 E(BOND)=34.331 E(ANGL)=37.328 | | E(DIHE)=5.927 E(IMPR)=14.703 E(VDW )=39.792 E(ELEC)=117.432 | | E(HARM)=0.000 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=6.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11812.620 E(kin)=4330.442 temperature=252.307 | | Etotal =-16143.063 grad(E)=24.576 E(BOND)=1658.174 E(ANGL)=1223.415 | | E(DIHE)=2876.819 E(IMPR)=247.950 E(VDW )=1068.461 E(ELEC)=-23321.279 | | E(HARM)=0.000 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=90.962 | | 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)=-11765.543 E(kin)=4298.399 temperature=250.440 | | Etotal =-16063.942 grad(E)=24.777 E(BOND)=1678.771 E(ANGL)=1201.297 | | E(DIHE)=2872.156 E(IMPR)=242.609 E(VDW )=1018.907 E(ELEC)=-23183.585 | | E(HARM)=0.000 E(CDIH)=11.078 E(NCS )=0.000 E(NOE )=94.825 | | 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)=18.823 E(kin)=19.156 temperature=1.116 | | Etotal =31.373 grad(E)=0.098 E(BOND)=27.086 E(ANGL)=23.220 | | E(DIHE)=6.944 E(IMPR)=7.795 E(VDW )=34.025 E(ELEC)=59.288 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=6.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11648.717 E(kin)=4313.452 temperature=251.317 | | Etotal =-15962.169 grad(E)=24.975 E(BOND)=1690.642 E(ANGL)=1217.712 | | E(DIHE)=2874.267 E(IMPR)=249.900 E(VDW )=1029.314 E(ELEC)=-23130.774 | | E(HARM)=0.000 E(CDIH)=10.611 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 200 steps ----------------------- | E(kin)+E(total)=162.245 E(kin)=41.917 temperature=2.442 | | Etotal =136.442 grad(E)=0.284 E(BOND)=33.382 E(ANGL)=35.632 | | E(DIHE)=6.316 E(IMPR)=13.966 E(VDW )=38.898 E(ELEC)=110.232 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=6.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.06791 0.01142 -0.01209 ang. mom. [amu A/ps] :-213798.49012 314788.38667 -55454.98673 kin. ener. [Kcal/mol] : 1.68203 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12185.786 E(kin)=3863.931 temperature=225.127 | | Etotal =-16049.717 grad(E)=25.113 E(BOND)=1632.704 E(ANGL)=1263.165 | | E(DIHE)=2876.819 E(IMPR)=327.014 E(VDW )=1068.461 E(ELEC)=-23321.279 | | E(HARM)=0.000 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=90.962 | | 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 769949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12597.537 E(kin)=3882.248 temperature=226.194 | | Etotal =-16479.785 grad(E)=24.197 E(BOND)=1620.886 E(ANGL)=1056.072 | | E(DIHE)=2871.872 E(IMPR)=254.971 E(VDW )=1092.759 E(ELEC)=-23480.005 | | E(HARM)=0.000 E(CDIH)=10.375 E(NCS )=0.000 E(NOE )=93.285 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12452.849 E(kin)=3912.047 temperature=227.930 | | Etotal =-16364.895 grad(E)=24.528 E(BOND)=1612.045 E(ANGL)=1134.635 | | E(DIHE)=2874.786 E(IMPR)=254.655 E(VDW )=1064.437 E(ELEC)=-23408.923 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=92.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.621 E(kin)=38.196 temperature=2.225 | | Etotal =114.609 grad(E)=0.272 E(BOND)=28.896 E(ANGL)=40.936 | | E(DIHE)=6.681 E(IMPR)=14.257 E(VDW )=23.466 E(ELEC)=52.802 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=2.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12784.255 E(kin)=3892.950 temperature=226.817 | | Etotal =-16677.205 grad(E)=23.829 E(BOND)=1587.007 E(ANGL)=1059.350 | | E(DIHE)=2851.812 E(IMPR)=262.485 E(VDW )=1188.511 E(ELEC)=-23734.871 | | E(HARM)=0.000 E(CDIH)=5.901 E(NCS )=0.000 E(NOE )=102.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12679.575 E(kin)=3884.472 temperature=226.323 | | Etotal =-16564.047 grad(E)=24.220 E(BOND)=1588.663 E(ANGL)=1102.837 | | E(DIHE)=2866.842 E(IMPR)=244.770 E(VDW )=1158.710 E(ELEC)=-23637.405 | | E(HARM)=0.000 E(CDIH)=11.363 E(NCS )=0.000 E(NOE )=100.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.922 E(kin)=26.837 temperature=1.564 | | Etotal =61.564 grad(E)=0.253 E(BOND)=18.819 E(ANGL)=22.514 | | E(DIHE)=6.158 E(IMPR)=12.229 E(VDW )=35.866 E(ELEC)=73.216 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=2.851 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12566.212 E(kin)=3898.259 temperature=227.127 | | Etotal =-16464.471 grad(E)=24.374 E(BOND)=1600.354 E(ANGL)=1118.736 | | E(DIHE)=2870.814 E(IMPR)=249.713 E(VDW )=1111.573 E(ELEC)=-23523.164 | | E(HARM)=0.000 E(CDIH)=11.199 E(NCS )=0.000 E(NOE )=96.304 | | 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 100 steps ----------------------- | E(kin)+E(total)=153.401 E(kin)=35.773 temperature=2.084 | | Etotal =135.565 grad(E)=0.305 E(BOND)=27.041 E(ANGL)=36.662 | | E(DIHE)=7.554 E(IMPR)=14.171 E(VDW )=56.039 E(ELEC)=130.864 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=4.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12793.245 E(kin)=3868.326 temperature=225.383 | | Etotal =-16661.571 grad(E)=24.110 E(BOND)=1586.271 E(ANGL)=1130.666 | | E(DIHE)=2858.677 E(IMPR)=231.475 E(VDW )=1183.190 E(ELEC)=-23754.887 | | E(HARM)=0.000 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=96.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12806.724 E(kin)=3863.246 temperature=225.087 | | Etotal =-16669.970 grad(E)=24.026 E(BOND)=1579.656 E(ANGL)=1101.815 | | E(DIHE)=2866.465 E(IMPR)=241.403 E(VDW )=1220.672 E(ELEC)=-23786.021 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=96.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.265 E(kin)=23.041 temperature=1.342 | | Etotal =26.530 grad(E)=0.233 E(BOND)=15.515 E(ANGL)=25.326 | | E(DIHE)=6.045 E(IMPR)=8.093 E(VDW )=26.234 E(ELEC)=37.723 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=3.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12646.383 E(kin)=3886.588 temperature=226.447 | | Etotal =-16532.971 grad(E)=24.258 E(BOND)=1593.455 E(ANGL)=1113.096 | | E(DIHE)=2869.364 E(IMPR)=246.943 E(VDW )=1147.939 E(ELEC)=-23610.783 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=96.240 | | 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 150 steps ----------------------- | E(kin)+E(total)=169.175 E(kin)=36.090 temperature=2.103 | | Etotal =147.888 grad(E)=0.327 E(BOND)=25.748 E(ANGL)=34.256 | | E(DIHE)=7.377 E(IMPR)=13.079 E(VDW )=70.484 E(ELEC)=165.062 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12794.643 E(kin)=3856.614 temperature=224.700 | | Etotal =-16651.257 grad(E)=24.138 E(BOND)=1591.818 E(ANGL)=1124.241 | | E(DIHE)=2852.297 E(IMPR)=240.105 E(VDW )=1141.865 E(ELEC)=-23702.838 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=94.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12828.535 E(kin)=3861.884 temperature=225.007 | | Etotal =-16690.418 grad(E)=23.957 E(BOND)=1583.127 E(ANGL)=1096.337 | | E(DIHE)=2852.023 E(IMPR)=244.807 E(VDW )=1178.381 E(ELEC)=-23754.602 | | E(HARM)=0.000 E(CDIH)=10.450 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 50 steps ----------------------- | E(kin)+E(total)=19.404 E(kin)=26.270 temperature=1.531 | | Etotal =30.710 grad(E)=0.171 E(BOND)=23.707 E(ANGL)=19.235 | | E(DIHE)=4.246 E(IMPR)=10.721 E(VDW )=19.735 E(ELEC)=40.071 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=4.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12691.921 E(kin)=3880.412 temperature=226.087 | | Etotal =-16572.333 grad(E)=24.183 E(BOND)=1590.873 E(ANGL)=1108.906 | | E(DIHE)=2865.029 E(IMPR)=246.409 E(VDW )=1155.550 E(ELEC)=-23646.738 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=96.944 | | 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 200 steps ----------------------- | E(kin)+E(total)=166.675 E(kin)=35.551 temperature=2.071 | | Etotal =145.901 grad(E)=0.323 E(BOND)=25.646 E(ANGL)=32.020 | | E(DIHE)=10.085 E(IMPR)=12.565 E(VDW )=63.223 E(ELEC)=157.206 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00571 0.00331 -0.00722 ang. mom. [amu A/ps] : 31833.60686 -33847.39637 -58109.01448 kin. ener. [Kcal/mol] : 0.03293 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13198.633 E(kin)=3422.273 temperature=199.394 | | Etotal =-16620.907 grad(E)=24.268 E(BOND)=1567.557 E(ANGL)=1160.499 | | E(DIHE)=2852.297 E(IMPR)=258.460 E(VDW )=1141.865 E(ELEC)=-23702.838 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=94.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13665.329 E(kin)=3417.990 temperature=199.144 | | Etotal =-17083.319 grad(E)=22.972 E(BOND)=1487.017 E(ANGL)=1025.868 | | E(DIHE)=2854.529 E(IMPR)=232.559 E(VDW )=1113.354 E(ELEC)=-23898.137 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=93.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13473.574 E(kin)=3489.404 temperature=203.305 | | Etotal =-16962.978 grad(E)=23.138 E(BOND)=1510.612 E(ANGL)=1035.689 | | E(DIHE)=2857.185 E(IMPR)=230.471 E(VDW )=1116.194 E(ELEC)=-23816.875 | | E(HARM)=0.000 E(CDIH)=9.210 E(NCS )=0.000 E(NOE )=94.535 | | 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)=156.487 E(kin)=35.573 temperature=2.073 | | Etotal =142.468 grad(E)=0.348 E(BOND)=27.627 E(ANGL)=32.297 | | E(DIHE)=4.434 E(IMPR)=9.929 E(VDW )=36.424 E(ELEC)=66.429 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=4.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13780.671 E(kin)=3439.812 temperature=200.416 | | Etotal =-17220.484 grad(E)=22.574 E(BOND)=1503.321 E(ANGL)=971.375 | | E(DIHE)=2841.026 E(IMPR)=220.073 E(VDW )=1173.647 E(ELEC)=-24046.923 | | E(HARM)=0.000 E(CDIH)=8.547 E(NCS )=0.000 E(NOE )=108.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13723.434 E(kin)=3446.792 temperature=200.823 | | Etotal =-17170.226 grad(E)=22.699 E(BOND)=1483.717 E(ANGL)=995.857 | | E(DIHE)=2853.265 E(IMPR)=222.268 E(VDW )=1196.029 E(ELEC)=-24025.742 | | E(HARM)=0.000 E(CDIH)=10.007 E(NCS )=0.000 E(NOE )=94.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.845 E(kin)=20.979 temperature=1.222 | | Etotal =41.003 grad(E)=0.203 E(BOND)=20.867 E(ANGL)=18.276 | | E(DIHE)=6.622 E(IMPR)=9.040 E(VDW )=40.408 E(ELEC)=68.268 | | E(HARM)=0.000 E(CDIH)=1.699 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13598.504 E(kin)=3468.098 temperature=202.064 | | Etotal =-17066.602 grad(E)=22.918 E(BOND)=1497.165 E(ANGL)=1015.773 | | E(DIHE)=2855.225 E(IMPR)=226.370 E(VDW )=1156.111 E(ELEC)=-23921.308 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=94.454 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.801 E(kin)=36.149 temperature=2.106 | | Etotal =147.401 grad(E)=0.360 E(BOND)=27.932 E(ANGL)=32.943 | | E(DIHE)=5.966 E(IMPR)=10.343 E(VDW )=55.436 E(ELEC)=124.270 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=5.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13795.875 E(kin)=3403.529 temperature=198.302 | | Etotal =-17199.403 grad(E)=22.635 E(BOND)=1487.884 E(ANGL)=980.697 | | E(DIHE)=2871.977 E(IMPR)=218.852 E(VDW )=1190.796 E(ELEC)=-24052.259 | | E(HARM)=0.000 E(CDIH)=9.223 E(NCS )=0.000 E(NOE )=93.426 | | 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)=-13782.432 E(kin)=3433.533 temperature=200.050 | | Etotal =-17215.965 grad(E)=22.592 E(BOND)=1482.517 E(ANGL)=991.978 | | E(DIHE)=2854.879 E(IMPR)=213.677 E(VDW )=1204.388 E(ELEC)=-24070.382 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=97.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.846 E(kin)=24.516 temperature=1.428 | | Etotal =28.574 grad(E)=0.127 E(BOND)=23.059 E(ANGL)=14.326 | | E(DIHE)=7.431 E(IMPR)=6.553 E(VDW )=18.440 E(ELEC)=21.776 | | E(HARM)=0.000 E(CDIH)=1.513 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13659.813 E(kin)=3456.576 temperature=201.393 | | Etotal =-17116.390 grad(E)=22.810 E(BOND)=1492.282 E(ANGL)=1007.842 | | E(DIHE)=2855.110 E(IMPR)=222.139 E(VDW )=1172.204 E(ELEC)=-23971.000 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=95.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.193 E(kin)=36.565 temperature=2.130 | | Etotal =140.408 grad(E)=0.340 E(BOND)=27.295 E(ANGL)=30.294 | | E(DIHE)=6.493 E(IMPR)=11.020 E(VDW )=51.769 E(ELEC)=124.064 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=6.405 | | 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 777945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13796.005 E(kin)=3468.609 temperature=202.094 | | Etotal =-17264.614 grad(E)=22.454 E(BOND)=1479.307 E(ANGL)=998.791 | | E(DIHE)=2853.088 E(IMPR)=222.498 E(VDW )=1236.677 E(ELEC)=-24166.908 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=103.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13778.840 E(kin)=3434.409 temperature=200.101 | | Etotal =-17213.249 grad(E)=22.631 E(BOND)=1486.420 E(ANGL)=1000.551 | | E(DIHE)=2865.154 E(IMPR)=216.073 E(VDW )=1241.410 E(ELEC)=-24124.411 | | E(HARM)=0.000 E(CDIH)=9.082 E(NCS )=0.000 E(NOE )=92.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.704 E(kin)=17.106 temperature=0.997 | | Etotal =18.419 grad(E)=0.155 E(BOND)=16.213 E(ANGL)=15.998 | | E(DIHE)=4.458 E(IMPR)=8.753 E(VDW )=28.686 E(ELEC)=36.466 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13689.570 E(kin)=3451.035 temperature=201.070 | | Etotal =-17140.605 grad(E)=22.765 E(BOND)=1490.817 E(ANGL)=1006.019 | | E(DIHE)=2857.621 E(IMPR)=220.622 E(VDW )=1189.505 E(ELEC)=-24009.352 | | E(HARM)=0.000 E(CDIH)=9.414 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)=150.461 E(kin)=34.177 temperature=1.991 | | Etotal =128.957 grad(E)=0.314 E(BOND)=25.118 E(ANGL)=27.609 | | E(DIHE)=7.450 E(IMPR)=10.822 E(VDW )=55.801 E(ELEC)=127.629 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=6.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.02405 -0.00052 0.00647 ang. mom. [amu A/ps] :-171294.07532 75924.15435 51181.39476 kin. ener. [Kcal/mol] : 0.21343 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14252.826 E(kin)=2990.443 temperature=174.234 | | Etotal =-17243.269 grad(E)=22.524 E(BOND)=1457.867 E(ANGL)=1032.027 | | E(DIHE)=2853.088 E(IMPR)=232.046 E(VDW )=1236.677 E(ELEC)=-24166.908 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=103.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14704.850 E(kin)=3019.809 temperature=175.945 | | Etotal =-17724.659 grad(E)=21.274 E(BOND)=1406.049 E(ANGL)=906.263 | | E(DIHE)=2864.172 E(IMPR)=198.691 E(VDW )=1275.333 E(ELEC)=-24476.924 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=96.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14513.169 E(kin)=3059.247 temperature=178.243 | | Etotal =-17572.416 grad(E)=21.639 E(BOND)=1414.217 E(ANGL)=941.062 | | E(DIHE)=2867.073 E(IMPR)=208.095 E(VDW )=1239.609 E(ELEC)=-24343.941 | | E(HARM)=0.000 E(CDIH)=9.189 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.361 E(kin)=25.258 temperature=1.472 | | Etotal =123.921 grad(E)=0.272 E(BOND)=34.386 E(ANGL)=35.387 | | E(DIHE)=6.254 E(IMPR)=8.184 E(VDW )=33.080 E(ELEC)=104.659 | | E(HARM)=0.000 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=5.543 | | 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 780454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14770.399 E(kin)=3004.405 temperature=175.048 | | Etotal =-17774.804 grad(E)=21.309 E(BOND)=1427.257 E(ANGL)=915.955 | | E(DIHE)=2853.241 E(IMPR)=200.550 E(VDW )=1333.168 E(ELEC)=-24604.929 | | E(HARM)=0.000 E(CDIH)=9.329 E(NCS )=0.000 E(NOE )=90.624 | | 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)=-14730.524 E(kin)=3011.121 temperature=175.439 | | Etotal =-17741.645 grad(E)=21.246 E(BOND)=1396.095 E(ANGL)=913.720 | | E(DIHE)=2863.979 E(IMPR)=200.885 E(VDW )=1317.306 E(ELEC)=-24537.810 | | E(HARM)=0.000 E(CDIH)=8.577 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)=22.353 E(kin)=18.196 temperature=1.060 | | Etotal =30.728 grad(E)=0.168 E(BOND)=31.466 E(ANGL)=20.033 | | E(DIHE)=4.774 E(IMPR)=6.896 E(VDW )=12.438 E(ELEC)=28.295 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=4.602 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14621.846 E(kin)=3035.184 temperature=176.841 | | Etotal =-17657.030 grad(E)=21.442 E(BOND)=1405.156 E(ANGL)=927.391 | | E(DIHE)=2865.526 E(IMPR)=204.490 E(VDW )=1278.457 E(ELEC)=-24440.875 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=93.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.080 E(kin)=32.612 temperature=1.900 | | Etotal =123.733 grad(E)=0.299 E(BOND)=34.181 E(ANGL)=31.838 | | E(DIHE)=5.774 E(IMPR)=8.382 E(VDW )=46.192 E(ELEC)=123.585 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=5.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14771.445 E(kin)=3036.888 temperature=176.940 | | Etotal =-17808.333 grad(E)=21.016 E(BOND)=1409.146 E(ANGL)=903.479 | | E(DIHE)=2852.861 E(IMPR)=206.102 E(VDW )=1293.556 E(ELEC)=-24575.818 | | E(HARM)=0.000 E(CDIH)=10.609 E(NCS )=0.000 E(NOE )=91.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14772.851 E(kin)=3004.131 temperature=175.032 | | Etotal =-17776.982 grad(E)=21.183 E(BOND)=1388.849 E(ANGL)=900.122 | | E(DIHE)=2852.477 E(IMPR)=203.323 E(VDW )=1330.121 E(ELEC)=-24556.403 | | E(HARM)=0.000 E(CDIH)=11.063 E(NCS )=0.000 E(NOE )=93.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.323 E(kin)=19.324 temperature=1.126 | | Etotal =21.056 grad(E)=0.146 E(BOND)=27.423 E(ANGL)=14.746 | | E(DIHE)=3.419 E(IMPR)=5.907 E(VDW )=30.717 E(ELEC)=47.742 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=5.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14672.181 E(kin)=3024.833 temperature=176.238 | | Etotal =-17697.014 grad(E)=21.356 E(BOND)=1399.720 E(ANGL)=918.301 | | E(DIHE)=2861.177 E(IMPR)=204.101 E(VDW )=1295.679 E(ELEC)=-24479.385 | | E(HARM)=0.000 E(CDIH)=9.609 E(NCS )=0.000 E(NOE )=93.783 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.755 E(kin)=32.369 temperature=1.886 | | Etotal =116.412 grad(E)=0.286 E(BOND)=32.995 E(ANGL)=30.224 | | E(DIHE)=7.998 E(IMPR)=7.666 E(VDW )=48.271 E(ELEC)=117.932 | | E(HARM)=0.000 E(CDIH)=2.206 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14825.340 E(kin)=3027.538 temperature=176.395 | | Etotal =-17852.877 grad(E)=20.911 E(BOND)=1407.640 E(ANGL)=945.401 | | E(DIHE)=2855.401 E(IMPR)=203.155 E(VDW )=1393.462 E(ELEC)=-24746.888 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=83.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14790.468 E(kin)=3010.012 temperature=175.374 | | Etotal =-17800.481 grad(E)=21.184 E(BOND)=1391.025 E(ANGL)=914.930 | | E(DIHE)=2856.265 E(IMPR)=199.587 E(VDW )=1334.479 E(ELEC)=-24598.018 | | E(HARM)=0.000 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=92.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.651 E(kin)=18.979 temperature=1.106 | | Etotal =26.630 grad(E)=0.199 E(BOND)=23.540 E(ANGL)=17.395 | | E(DIHE)=4.138 E(IMPR)=6.868 E(VDW )=41.478 E(ELEC)=66.256 | | E(HARM)=0.000 E(CDIH)=1.627 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14701.753 E(kin)=3021.128 temperature=176.022 | | Etotal =-17722.881 grad(E)=21.313 E(BOND)=1397.546 E(ANGL)=917.458 | | E(DIHE)=2859.949 E(IMPR)=202.973 E(VDW )=1305.379 E(ELEC)=-24509.043 | | E(HARM)=0.000 E(CDIH)=9.291 E(NCS )=0.000 E(NOE )=93.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.656 E(kin)=30.283 temperature=1.764 | | Etotal =111.123 grad(E)=0.277 E(BOND)=31.132 E(ANGL)=27.621 | | E(DIHE)=7.535 E(IMPR)=7.726 E(VDW )=49.598 E(ELEC)=119.026 | | E(HARM)=0.000 E(CDIH)=2.149 E(NCS )=0.000 E(NOE )=5.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.00374 0.01553 -0.00349 ang. mom. [amu A/ps] : -91878.49809 69438.94382 83578.31335 kin. ener. [Kcal/mol] : 0.09200 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15289.028 E(kin)=2530.070 temperature=147.411 | | Etotal =-17819.098 grad(E)=21.084 E(BOND)=1397.234 E(ANGL)=978.618 | | E(DIHE)=2855.401 E(IMPR)=214.123 E(VDW )=1393.462 E(ELEC)=-24746.888 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=83.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15698.666 E(kin)=2560.723 temperature=149.197 | | Etotal =-18259.389 grad(E)=19.607 E(BOND)=1316.337 E(ANGL)=818.394 | | E(DIHE)=2860.206 E(IMPR)=175.460 E(VDW )=1345.056 E(ELEC)=-24877.448 | | E(HARM)=0.000 E(CDIH)=9.584 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)=-15543.515 E(kin)=2624.421 temperature=152.908 | | Etotal =-18167.937 grad(E)=19.859 E(BOND)=1298.890 E(ANGL)=831.276 | | E(DIHE)=2854.798 E(IMPR)=189.538 E(VDW )=1338.810 E(ELEC)=-24781.232 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=91.956 | | 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)=131.997 E(kin)=35.135 temperature=2.047 | | Etotal =112.737 grad(E)=0.346 E(BOND)=38.012 E(ANGL)=30.525 | | E(DIHE)=5.024 E(IMPR)=9.123 E(VDW )=37.923 E(ELEC)=53.264 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=2.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15788.639 E(kin)=2601.655 temperature=151.582 | | Etotal =-18390.295 grad(E)=19.200 E(BOND)=1301.251 E(ANGL)=758.812 | | E(DIHE)=2862.566 E(IMPR)=176.903 E(VDW )=1459.398 E(ELEC)=-25048.185 | | E(HARM)=0.000 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=90.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15732.475 E(kin)=2586.019 temperature=150.671 | | Etotal =-18318.494 grad(E)=19.513 E(BOND)=1287.552 E(ANGL)=794.555 | | E(DIHE)=2861.807 E(IMPR)=179.605 E(VDW )=1388.638 E(ELEC)=-24932.516 | | E(HARM)=0.000 E(CDIH)=8.222 E(NCS )=0.000 E(NOE )=93.643 | | 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)=35.000 E(kin)=18.844 temperature=1.098 | | Etotal =42.067 grad(E)=0.183 E(BOND)=35.712 E(ANGL)=20.501 | | E(DIHE)=3.539 E(IMPR)=6.142 E(VDW )=35.726 E(ELEC)=67.094 | | E(HARM)=0.000 E(CDIH)=1.144 E(NCS )=0.000 E(NOE )=4.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15637.995 E(kin)=2605.220 temperature=151.790 | | Etotal =-18243.215 grad(E)=19.686 E(BOND)=1293.221 E(ANGL)=812.915 | | E(DIHE)=2858.303 E(IMPR)=184.571 E(VDW )=1363.724 E(ELEC)=-24856.874 | | E(HARM)=0.000 E(CDIH)=8.125 E(NCS )=0.000 E(NOE )=92.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.094 E(kin)=34.110 temperature=1.987 | | Etotal =113.607 grad(E)=0.326 E(BOND)=37.313 E(ANGL)=31.830 | | E(DIHE)=5.582 E(IMPR)=9.228 E(VDW )=44.474 E(ELEC)=96.907 | | E(HARM)=0.000 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=4.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15796.254 E(kin)=2595.219 temperature=151.207 | | Etotal =-18391.473 grad(E)=19.307 E(BOND)=1304.353 E(ANGL)=774.473 | | E(DIHE)=2857.456 E(IMPR)=180.428 E(VDW )=1416.244 E(ELEC)=-25025.173 | | E(HARM)=0.000 E(CDIH)=7.112 E(NCS )=0.000 E(NOE )=93.634 | | 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)=-15806.044 E(kin)=2575.591 temperature=150.063 | | Etotal =-18381.635 grad(E)=19.357 E(BOND)=1277.618 E(ANGL)=787.495 | | E(DIHE)=2858.906 E(IMPR)=174.347 E(VDW )=1436.166 E(ELEC)=-25017.238 | | E(HARM)=0.000 E(CDIH)=7.857 E(NCS )=0.000 E(NOE )=93.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.794 E(kin)=14.633 temperature=0.853 | | Etotal =15.513 grad(E)=0.092 E(BOND)=35.269 E(ANGL)=14.757 | | E(DIHE)=3.901 E(IMPR)=5.824 E(VDW )=11.603 E(ELEC)=41.404 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=3.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15694.011 E(kin)=2595.344 temperature=151.214 | | Etotal =-18289.355 grad(E)=19.576 E(BOND)=1288.020 E(ANGL)=804.442 | | E(DIHE)=2858.504 E(IMPR)=181.163 E(VDW )=1387.871 E(ELEC)=-24910.329 | | E(HARM)=0.000 E(CDIH)=8.035 E(NCS )=0.000 E(NOE )=92.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.921 E(kin)=32.282 temperature=1.881 | | Etotal =113.765 grad(E)=0.313 E(BOND)=37.375 E(ANGL)=29.860 | | E(DIHE)=5.092 E(IMPR)=9.555 E(VDW )=50.296 E(ELEC)=112.013 | | E(HARM)=0.000 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=3.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15781.714 E(kin)=2617.534 temperature=152.507 | | Etotal =-18399.248 grad(E)=19.251 E(BOND)=1293.405 E(ANGL)=788.456 | | E(DIHE)=2864.321 E(IMPR)=187.692 E(VDW )=1395.032 E(ELEC)=-25028.936 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=93.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15775.143 E(kin)=2573.484 temperature=149.941 | | Etotal =-18348.627 grad(E)=19.379 E(BOND)=1281.414 E(ANGL)=793.418 | | E(DIHE)=2859.198 E(IMPR)=181.292 E(VDW )=1431.182 E(ELEC)=-24993.834 | | E(HARM)=0.000 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=90.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.365 E(kin)=18.622 temperature=1.085 | | Etotal =21.374 grad(E)=0.094 E(BOND)=26.158 E(ANGL)=20.055 | | E(DIHE)=3.267 E(IMPR)=5.749 E(VDW )=24.641 E(ELEC)=31.891 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=4.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15714.294 E(kin)=2589.879 temperature=150.896 | | Etotal =-18304.173 grad(E)=19.527 E(BOND)=1286.369 E(ANGL)=801.686 | | E(DIHE)=2858.677 E(IMPR)=181.195 E(VDW )=1398.699 E(ELEC)=-24931.205 | | E(HARM)=0.000 E(CDIH)=8.024 E(NCS )=0.000 E(NOE )=92.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.082 E(kin)=30.949 temperature=1.803 | | Etotal =102.370 grad(E)=0.288 E(BOND)=35.027 E(ANGL)=28.144 | | E(DIHE)=4.712 E(IMPR)=8.760 E(VDW )=48.998 E(ELEC)=104.747 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=4.092 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.01058 -0.03841 0.01403 ang. mom. [amu A/ps] : -54859.46872 -67536.57154 127732.64083 kin. ener. [Kcal/mol] : 0.61379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16244.059 E(kin)=2120.248 temperature=123.533 | | Etotal =-18364.307 grad(E)=19.446 E(BOND)=1293.405 E(ANGL)=817.268 | | E(DIHE)=2864.321 E(IMPR)=193.820 E(VDW )=1395.032 E(ELEC)=-25028.936 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=93.165 | | 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 790605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16632.236 E(kin)=2162.554 temperature=125.998 | | Etotal =-18794.791 grad(E)=17.918 E(BOND)=1226.238 E(ANGL)=693.978 | | E(DIHE)=2847.233 E(IMPR)=169.623 E(VDW )=1461.240 E(ELEC)=-25297.255 | | E(HARM)=0.000 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=97.072 | | 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)=-16480.767 E(kin)=2192.984 temperature=127.771 | | Etotal =-18673.752 grad(E)=18.306 E(BOND)=1204.043 E(ANGL)=732.573 | | E(DIHE)=2854.770 E(IMPR)=166.078 E(VDW )=1423.622 E(ELEC)=-25151.572 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=89.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.889 E(kin)=27.594 temperature=1.608 | | Etotal =108.221 grad(E)=0.293 E(BOND)=34.255 E(ANGL)=27.272 | | E(DIHE)=5.722 E(IMPR)=7.335 E(VDW )=30.143 E(ELEC)=107.034 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=4.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16729.966 E(kin)=2128.411 temperature=124.009 | | Etotal =-18858.377 grad(E)=18.008 E(BOND)=1192.160 E(ANGL)=689.429 | | E(DIHE)=2846.434 E(IMPR)=167.164 E(VDW )=1519.656 E(ELEC)=-25369.322 | | E(HARM)=0.000 E(CDIH)=5.675 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)=-16681.073 E(kin)=2156.908 temperature=125.669 | | Etotal =-18837.981 grad(E)=17.925 E(BOND)=1186.074 E(ANGL)=696.424 | | E(DIHE)=2849.478 E(IMPR)=160.010 E(VDW )=1529.122 E(ELEC)=-25358.594 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=92.063 | | 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)=29.773 E(kin)=11.438 temperature=0.666 | | Etotal =31.192 grad(E)=0.102 E(BOND)=35.495 E(ANGL)=9.831 | | E(DIHE)=3.875 E(IMPR)=4.868 E(VDW )=25.904 E(ELEC)=50.991 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=2.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16580.920 E(kin)=2174.946 temperature=126.720 | | Etotal =-18755.866 grad(E)=18.115 E(BOND)=1195.059 E(ANGL)=714.499 | | E(DIHE)=2852.124 E(IMPR)=163.044 E(VDW )=1476.372 E(ELEC)=-25255.083 | | E(HARM)=0.000 E(CDIH)=7.238 E(NCS )=0.000 E(NOE )=90.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.176 E(kin)=27.776 temperature=1.618 | | Etotal =114.390 grad(E)=0.291 E(BOND)=36.019 E(ANGL)=27.330 | | E(DIHE)=5.557 E(IMPR)=6.925 E(VDW )=59.769 E(ELEC)=133.202 | | E(HARM)=0.000 E(CDIH)=1.730 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 | ------------------------------------------------------------------------------- NBONDS: found 792339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16733.068 E(kin)=2165.470 temperature=126.168 | | Etotal =-18898.538 grad(E)=17.708 E(BOND)=1156.054 E(ANGL)=683.916 | | E(DIHE)=2853.568 E(IMPR)=164.835 E(VDW )=1458.701 E(ELEC)=-25313.053 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=89.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16739.414 E(kin)=2146.327 temperature=125.053 | | Etotal =-18885.741 grad(E)=17.799 E(BOND)=1177.019 E(ANGL)=695.537 | | E(DIHE)=2847.469 E(IMPR)=157.544 E(VDW )=1457.300 E(ELEC)=-25319.277 | | E(HARM)=0.000 E(CDIH)=8.282 E(NCS )=0.000 E(NOE )=90.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.040 E(kin)=12.220 temperature=0.712 | | Etotal =12.450 grad(E)=0.101 E(BOND)=36.412 E(ANGL)=13.073 | | E(DIHE)=4.481 E(IMPR)=5.345 E(VDW )=27.008 E(ELEC)=37.269 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=3.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16633.751 E(kin)=2165.406 temperature=126.164 | | Etotal =-18799.158 grad(E)=18.010 E(BOND)=1189.045 E(ANGL)=708.178 | | E(DIHE)=2850.572 E(IMPR)=161.210 E(VDW )=1470.015 E(ELEC)=-25276.481 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=90.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.343 E(kin)=27.315 temperature=1.591 | | Etotal =111.908 grad(E)=0.286 E(BOND)=37.137 E(ANGL)=25.195 | | E(DIHE)=5.665 E(IMPR)=6.944 E(VDW )=52.015 E(ELEC)=114.923 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=3.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16740.919 E(kin)=2131.975 temperature=124.217 | | Etotal =-18872.894 grad(E)=17.725 E(BOND)=1173.382 E(ANGL)=703.380 | | E(DIHE)=2848.112 E(IMPR)=161.736 E(VDW )=1474.559 E(ELEC)=-25336.990 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=95.225 | | 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)=-16752.554 E(kin)=2145.673 temperature=125.015 | | Etotal =-18898.227 grad(E)=17.759 E(BOND)=1173.058 E(ANGL)=698.418 | | E(DIHE)=2850.510 E(IMPR)=159.942 E(VDW )=1476.034 E(ELEC)=-25353.457 | | E(HARM)=0.000 E(CDIH)=7.330 E(NCS )=0.000 E(NOE )=89.938 | | 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)=7.247 E(kin)=11.961 temperature=0.697 | | Etotal =12.868 grad(E)=0.112 E(BOND)=30.543 E(ANGL)=10.689 | | E(DIHE)=2.887 E(IMPR)=5.882 E(VDW )=7.601 E(ELEC)=33.261 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=3.394 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16663.452 E(kin)=2160.473 temperature=125.877 | | Etotal =-18823.925 grad(E)=17.947 E(BOND)=1185.048 E(ANGL)=705.738 | | E(DIHE)=2850.557 E(IMPR)=160.893 E(VDW )=1471.520 E(ELEC)=-25295.725 | | E(HARM)=0.000 E(CDIH)=7.522 E(NCS )=0.000 E(NOE )=90.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.471 E(kin)=25.853 temperature=1.506 | | Etotal =106.180 grad(E)=0.277 E(BOND)=36.270 E(ANGL)=22.859 | | E(DIHE)=5.114 E(IMPR)=6.717 E(VDW )=45.281 E(ELEC)=106.268 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.03344 0.00136 0.01405 ang. mom. [amu A/ps] : 88149.21359 21168.93882-113131.95390 kin. ener. [Kcal/mol] : 0.45333 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17145.087 E(kin)=1705.220 temperature=99.352 | | Etotal =-18850.307 grad(E)=17.844 E(BOND)=1173.382 E(ANGL)=725.967 | | E(DIHE)=2848.112 E(IMPR)=161.736 E(VDW )=1474.559 E(ELEC)=-25336.990 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=95.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17608.580 E(kin)=1741.346 temperature=101.457 | | Etotal =-19349.926 grad(E)=15.884 E(BOND)=1075.479 E(ANGL)=598.515 | | E(DIHE)=2840.700 E(IMPR)=134.901 E(VDW )=1446.102 E(ELEC)=-25551.232 | | E(HARM)=0.000 E(CDIH)=8.190 E(NCS )=0.000 E(NOE )=97.419 | | 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)=-17436.166 E(kin)=1773.039 temperature=103.304 | | Etotal =-19209.206 grad(E)=16.360 E(BOND)=1101.724 E(ANGL)=617.226 | | E(DIHE)=2840.918 E(IMPR)=146.282 E(VDW )=1420.914 E(ELEC)=-25434.371 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=90.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.924 E(kin)=33.400 temperature=1.946 | | Etotal =120.487 grad(E)=0.406 E(BOND)=23.914 E(ANGL)=26.656 | | E(DIHE)=5.060 E(IMPR)=8.528 E(VDW )=21.726 E(ELEC)=73.088 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=4.165 | | 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 794987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17659.592 E(kin)=1718.215 temperature=100.109 | | Etotal =-19377.807 grad(E)=15.772 E(BOND)=1092.872 E(ANGL)=571.372 | | E(DIHE)=2837.902 E(IMPR)=134.823 E(VDW )=1564.976 E(ELEC)=-25681.037 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=96.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17641.670 E(kin)=1721.848 temperature=100.321 | | Etotal =-19363.518 grad(E)=15.905 E(BOND)=1087.955 E(ANGL)=591.120 | | E(DIHE)=2838.994 E(IMPR)=135.222 E(VDW )=1515.458 E(ELEC)=-25632.779 | | E(HARM)=0.000 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=93.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.250 E(kin)=12.914 temperature=0.752 | | Etotal =17.498 grad(E)=0.207 E(BOND)=16.980 E(ANGL)=14.378 | | E(DIHE)=4.792 E(IMPR)=3.880 E(VDW )=40.866 E(ELEC)=48.441 | | E(HARM)=0.000 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=3.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17538.918 E(kin)=1747.444 temperature=101.812 | | Etotal =-19286.362 grad(E)=16.132 E(BOND)=1094.839 E(ANGL)=604.173 | | E(DIHE)=2839.956 E(IMPR)=140.752 E(VDW )=1468.186 E(ELEC)=-25533.575 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=92.179 | | 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)=144.971 E(kin)=36.004 temperature=2.098 | | Etotal =115.606 grad(E)=0.394 E(BOND)=21.852 E(ANGL)=25.080 | | E(DIHE)=5.021 E(IMPR)=8.630 E(VDW )=57.495 E(ELEC)=116.985 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=4.220 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 796377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17697.688 E(kin)=1739.146 temperature=101.329 | | Etotal =-19436.834 grad(E)=15.631 E(BOND)=1081.670 E(ANGL)=586.978 | | E(DIHE)=2843.887 E(IMPR)=137.515 E(VDW )=1602.798 E(ELEC)=-25790.086 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=94.458 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17681.850 E(kin)=1721.557 temperature=100.304 | | Etotal =-19403.408 grad(E)=15.824 E(BOND)=1086.460 E(ANGL)=592.464 | | E(DIHE)=2843.775 E(IMPR)=133.585 E(VDW )=1600.167 E(ELEC)=-25756.815 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=90.395 | | 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)=11.171 E(kin)=11.079 temperature=0.646 | | Etotal =14.428 grad(E)=0.134 E(BOND)=13.055 E(ANGL)=12.475 | | E(DIHE)=4.120 E(IMPR)=5.007 E(VDW )=20.254 E(ELEC)=36.518 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=3.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17586.562 E(kin)=1738.815 temperature=101.310 | | Etotal =-19325.377 grad(E)=16.030 E(BOND)=1092.046 E(ANGL)=600.270 | | E(DIHE)=2841.229 E(IMPR)=138.363 E(VDW )=1512.180 E(ELEC)=-25607.988 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=91.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.354 E(kin)=32.466 temperature=1.892 | | Etotal =109.652 grad(E)=0.362 E(BOND)=19.767 E(ANGL)=22.398 | | E(DIHE)=5.070 E(IMPR)=8.332 E(VDW )=78.812 E(ELEC)=143.676 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=4.053 | | 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 797632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17672.790 E(kin)=1696.859 temperature=98.865 | | Etotal =-19369.649 grad(E)=16.064 E(BOND)=1089.227 E(ANGL)=585.476 | | E(DIHE)=2851.082 E(IMPR)=127.671 E(VDW )=1524.293 E(ELEC)=-25648.176 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=93.589 | | 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)=-17697.493 E(kin)=1712.654 temperature=99.785 | | Etotal =-19410.147 grad(E)=15.790 E(BOND)=1082.803 E(ANGL)=598.101 | | E(DIHE)=2849.086 E(IMPR)=132.221 E(VDW )=1530.004 E(ELEC)=-25700.154 | | E(HARM)=0.000 E(CDIH)=6.844 E(NCS )=0.000 E(NOE )=90.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.123 E(kin)=10.764 temperature=0.627 | | Etotal =16.972 grad(E)=0.117 E(BOND)=10.984 E(ANGL)=12.392 | | E(DIHE)=2.615 E(IMPR)=5.253 E(VDW )=41.644 E(ELEC)=54.220 | | E(HARM)=0.000 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=4.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17614.295 E(kin)=1732.275 temperature=100.929 | | Etotal =-19346.570 grad(E)=15.970 E(BOND)=1089.736 E(ANGL)=599.728 | | E(DIHE)=2843.193 E(IMPR)=136.828 E(VDW )=1516.636 E(ELEC)=-25631.030 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=91.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.583 E(kin)=30.787 temperature=1.794 | | Etotal =102.162 grad(E)=0.335 E(BOND)=18.418 E(ANGL)=20.384 | | E(DIHE)=5.707 E(IMPR)=8.126 E(VDW )=71.775 E(ELEC)=133.454 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=4.136 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.00382 -0.00277 0.01154 ang. mom. [amu A/ps] : -9770.60451 16624.21988 63660.06456 kin. ener. [Kcal/mol] : 0.05350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18063.353 E(kin)=1306.296 temperature=76.110 | | Etotal =-19369.649 grad(E)=16.064 E(BOND)=1089.227 E(ANGL)=585.476 | | E(DIHE)=2851.082 E(IMPR)=127.671 E(VDW )=1524.293 E(ELEC)=-25648.176 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=93.589 | | 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 798541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18548.717 E(kin)=1295.941 temperature=75.506 | | Etotal =-19844.658 grad(E)=14.256 E(BOND)=987.226 E(ANGL)=531.142 | | E(DIHE)=2840.646 E(IMPR)=115.361 E(VDW )=1553.252 E(ELEC)=-25965.297 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=87.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18366.903 E(kin)=1345.998 temperature=78.423 | | Etotal =-19712.902 grad(E)=14.486 E(BOND)=1007.350 E(ANGL)=532.290 | | E(DIHE)=2845.678 E(IMPR)=119.045 E(VDW )=1489.349 E(ELEC)=-25801.419 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=88.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.328 E(kin)=31.577 temperature=1.840 | | Etotal =119.283 grad(E)=0.434 E(BOND)=20.663 E(ANGL)=22.404 | | E(DIHE)=3.520 E(IMPR)=4.312 E(VDW )=32.247 E(ELEC)=98.123 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18608.102 E(kin)=1285.409 temperature=74.893 | | Etotal =-19893.511 grad(E)=13.834 E(BOND)=986.079 E(ANGL)=501.634 | | E(DIHE)=2837.522 E(IMPR)=109.047 E(VDW )=1637.670 E(ELEC)=-26054.391 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=83.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18588.345 E(kin)=1293.980 temperature=75.392 | | Etotal =-19882.325 grad(E)=13.907 E(BOND)=985.400 E(ANGL)=497.476 | | E(DIHE)=2839.765 E(IMPR)=111.167 E(VDW )=1610.262 E(ELEC)=-26018.466 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=86.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.708 E(kin)=12.765 temperature=0.744 | | Etotal =17.344 grad(E)=0.150 E(BOND)=12.333 E(ANGL)=12.329 | | E(DIHE)=4.744 E(IMPR)=4.326 E(VDW )=19.934 E(ELEC)=25.490 | | E(HARM)=0.000 E(CDIH)=0.971 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18477.624 E(kin)=1319.989 temperature=76.907 | | Etotal =-19797.613 grad(E)=14.197 E(BOND)=996.375 E(ANGL)=514.883 | | E(DIHE)=2842.722 E(IMPR)=115.106 E(VDW )=1549.805 E(ELEC)=-25909.942 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=87.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.043 E(kin)=35.447 temperature=2.065 | | Etotal =120.169 grad(E)=0.435 E(BOND)=20.248 E(ANGL)=25.100 | | E(DIHE)=5.117 E(IMPR)=5.846 E(VDW )=66.133 E(ELEC)=130.063 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=3.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18608.670 E(kin)=1301.312 temperature=75.819 | | Etotal =-19909.982 grad(E)=13.700 E(BOND)=983.707 E(ANGL)=503.104 | | E(DIHE)=2833.851 E(IMPR)=111.296 E(VDW )=1616.313 E(ELEC)=-26057.279 | | E(HARM)=0.000 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=92.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18616.002 E(kin)=1287.723 temperature=75.027 | | Etotal =-19903.726 grad(E)=13.822 E(BOND)=978.876 E(ANGL)=495.978 | | E(DIHE)=2836.244 E(IMPR)=113.934 E(VDW )=1634.823 E(ELEC)=-26061.104 | | E(HARM)=0.000 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=90.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.107 E(kin)=11.681 temperature=0.681 | | Etotal =12.126 grad(E)=0.126 E(BOND)=13.443 E(ANGL)=10.972 | | E(DIHE)=1.757 E(IMPR)=2.403 E(VDW )=9.815 E(ELEC)=16.012 | | E(HARM)=0.000 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=3.949 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18523.750 E(kin)=1309.234 temperature=76.281 | | Etotal =-19832.984 grad(E)=14.072 E(BOND)=990.542 E(ANGL)=508.581 | | E(DIHE)=2840.563 E(IMPR)=114.715 E(VDW )=1578.145 E(ELEC)=-25960.330 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=88.511 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.560 E(kin)=33.384 temperature=1.945 | | Etotal =110.355 grad(E)=0.403 E(BOND)=20.040 E(ANGL)=23.228 | | E(DIHE)=5.274 E(IMPR)=5.001 E(VDW )=67.484 E(ELEC)=128.222 | | E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=3.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18583.054 E(kin)=1288.056 temperature=75.047 | | Etotal =-19871.110 grad(E)=14.034 E(BOND)=994.144 E(ANGL)=508.090 | | E(DIHE)=2830.171 E(IMPR)=114.196 E(VDW )=1630.610 E(ELEC)=-26046.445 | | E(HARM)=0.000 E(CDIH)=7.500 E(NCS )=0.000 E(NOE )=90.624 | | 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)=-18598.091 E(kin)=1284.085 temperature=74.815 | | Etotal =-19882.176 grad(E)=13.880 E(BOND)=985.013 E(ANGL)=505.364 | | E(DIHE)=2832.545 E(IMPR)=117.577 E(VDW )=1614.610 E(ELEC)=-26032.675 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=88.940 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.419 E(kin)=8.245 temperature=0.480 | | Etotal =14.442 grad(E)=0.101 E(BOND)=12.362 E(ANGL)=8.827 | | E(DIHE)=2.864 E(IMPR)=5.484 E(VDW )=14.769 E(ELEC)=19.482 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=1.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18542.335 E(kin)=1302.947 temperature=75.914 | | Etotal =-19845.282 grad(E)=14.024 E(BOND)=989.159 E(ANGL)=507.777 | | E(DIHE)=2838.558 E(IMPR)=115.431 E(VDW )=1587.261 E(ELEC)=-25978.416 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=88.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.230 E(kin)=31.168 temperature=1.816 | | Etotal =98.181 grad(E)=0.362 E(BOND)=18.578 E(ANGL)=20.642 | | E(DIHE)=5.913 E(IMPR)=5.274 E(VDW )=60.987 E(ELEC)=115.788 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=3.593 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00259 -0.00360 -0.00264 ang. mom. [amu A/ps] : 25642.03938 -8281.34941 -28969.06805 kin. ener. [Kcal/mol] : 0.00917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19010.658 E(kin)=860.452 temperature=50.133 | | Etotal =-19871.110 grad(E)=14.034 E(BOND)=994.144 E(ANGL)=508.090 | | E(DIHE)=2830.171 E(IMPR)=114.196 E(VDW )=1630.610 E(ELEC)=-26046.445 | | E(HARM)=0.000 E(CDIH)=7.500 E(NCS )=0.000 E(NOE )=90.624 | | 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 801968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19470.576 E(kin)=875.707 temperature=51.022 | | Etotal =-20346.284 grad(E)=11.444 E(BOND)=897.115 E(ANGL)=411.689 | | E(DIHE)=2837.490 E(IMPR)=91.767 E(VDW )=1641.310 E(ELEC)=-26319.486 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=89.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19304.371 E(kin)=914.028 temperature=53.255 | | Etotal =-20218.399 grad(E)=11.952 E(BOND)=898.860 E(ANGL)=426.810 | | E(DIHE)=2834.288 E(IMPR)=102.256 E(VDW )=1611.776 E(ELEC)=-26185.431 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=87.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.616 E(kin)=32.445 temperature=1.890 | | Etotal =116.484 grad(E)=0.524 E(BOND)=24.002 E(ANGL)=23.515 | | E(DIHE)=2.170 E(IMPR)=5.623 E(VDW )=14.388 E(ELEC)=78.411 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=2.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19542.849 E(kin)=852.917 temperature=49.694 | | Etotal =-20395.766 grad(E)=11.257 E(BOND)=908.782 E(ANGL)=402.903 | | E(DIHE)=2838.095 E(IMPR)=91.691 E(VDW )=1744.125 E(ELEC)=-26466.290 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=79.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19516.276 E(kin)=866.441 temperature=50.482 | | Etotal =-20382.717 grad(E)=11.286 E(BOND)=880.208 E(ANGL)=402.427 | | E(DIHE)=2836.345 E(IMPR)=92.079 E(VDW )=1697.395 E(ELEC)=-26383.555 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=86.603 | | 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)=22.866 E(kin)=11.804 temperature=0.688 | | Etotal =22.413 grad(E)=0.205 E(BOND)=16.197 E(ANGL)=10.529 | | E(DIHE)=1.943 E(IMPR)=2.603 E(VDW )=30.111 E(ELEC)=42.599 | | E(HARM)=0.000 E(CDIH)=0.646 E(NCS )=0.000 E(NOE )=2.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19410.323 E(kin)=890.235 temperature=51.868 | | Etotal =-20300.558 grad(E)=11.619 E(BOND)=889.534 E(ANGL)=414.619 | | E(DIHE)=2835.317 E(IMPR)=97.167 E(VDW )=1654.585 E(ELEC)=-26284.493 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=86.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.680 E(kin)=34.090 temperature=1.986 | | Etotal =117.412 grad(E)=0.519 E(BOND)=22.499 E(ANGL)=21.921 | | E(DIHE)=2.302 E(IMPR)=6.715 E(VDW )=48.882 E(ELEC)=117.451 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=2.618 | | 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 803185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19533.685 E(kin)=867.378 temperature=50.537 | | Etotal =-20401.064 grad(E)=11.048 E(BOND)=873.983 E(ANGL)=391.581 | | E(DIHE)=2840.106 E(IMPR)=92.863 E(VDW )=1648.777 E(ELEC)=-26338.861 | | E(HARM)=0.000 E(CDIH)=4.393 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19539.601 E(kin)=857.277 temperature=49.948 | | Etotal =-20396.877 grad(E)=11.208 E(BOND)=877.439 E(ANGL)=399.310 | | E(DIHE)=2837.910 E(IMPR)=90.431 E(VDW )=1688.978 E(ELEC)=-26382.138 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=85.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.379 E(kin)=10.032 temperature=0.585 | | Etotal =10.293 grad(E)=0.146 E(BOND)=14.433 E(ANGL)=7.485 | | E(DIHE)=2.535 E(IMPR)=1.962 E(VDW )=31.092 E(ELEC)=37.361 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=2.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19453.416 E(kin)=879.249 temperature=51.228 | | Etotal =-20332.664 grad(E)=11.482 E(BOND)=885.502 E(ANGL)=409.516 | | E(DIHE)=2836.181 E(IMPR)=94.922 E(VDW )=1666.050 E(ELEC)=-26317.042 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=86.561 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.391 E(kin)=32.399 temperature=1.888 | | Etotal =106.242 grad(E)=0.473 E(BOND)=20.962 E(ANGL)=19.777 | | E(DIHE)=2.678 E(IMPR)=6.436 E(VDW )=46.670 E(ELEC)=108.539 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=2.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19488.510 E(kin)=850.444 temperature=49.550 | | Etotal =-20338.955 grad(E)=11.520 E(BOND)=899.659 E(ANGL)=406.066 | | E(DIHE)=2839.736 E(IMPR)=91.342 E(VDW )=1668.934 E(ELEC)=-26335.776 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=86.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19508.869 E(kin)=852.491 temperature=49.669 | | Etotal =-20361.361 grad(E)=11.311 E(BOND)=881.551 E(ANGL)=409.874 | | E(DIHE)=2835.373 E(IMPR)=90.837 E(VDW )=1644.530 E(ELEC)=-26315.963 | | E(HARM)=0.000 E(CDIH)=5.699 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.311 E(kin)=7.828 temperature=0.456 | | Etotal =13.905 grad(E)=0.091 E(BOND)=14.767 E(ANGL)=7.855 | | E(DIHE)=2.583 E(IMPR)=1.839 E(VDW )=11.285 E(ELEC)=19.704 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=3.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19467.279 E(kin)=872.559 temperature=50.838 | | Etotal =-20339.838 grad(E)=11.439 E(BOND)=884.515 E(ANGL)=409.605 | | E(DIHE)=2835.979 E(IMPR)=93.901 E(VDW )=1660.670 E(ELEC)=-26316.772 | | E(HARM)=0.000 E(CDIH)=5.659 E(NCS )=0.000 E(NOE )=86.605 | | 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 200 steps ----------------------- | E(kin)+E(total)=119.024 E(kin)=30.607 temperature=1.783 | | Etotal =93.103 grad(E)=0.419 E(BOND)=19.672 E(ANGL)=17.572 | | E(DIHE)=2.678 E(IMPR)=5.920 E(VDW )=41.860 E(ELEC)=94.513 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=2.680 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 SELRPN: 979 atoms have been selected out of 5758 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 SELRPN: 5758 atoms have been selected out of 5758 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 SELRPN: 10 atoms have been selected out of 5758 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 SELRPN: 7 atoms have been selected out of 5758 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 SELRPN: 12 atoms have been selected out of 5758 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 SELRPN: 5 atoms have been selected out of 5758 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 119 atoms have been selected out of 5758 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 SELRPN: 124 atoms have been selected out of 5758 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5758 atoms have been selected out of 5758 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17274 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : -0.00494 0.00389 0.00600 ang. mom. [amu A/ps] : 41010.98398 -56804.71728 3997.20648 kin. ener. [Kcal/mol] : 0.02600 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19910.942 E(kin)=428.013 temperature=24.938 | | Etotal =-20338.955 grad(E)=11.520 E(BOND)=899.659 E(ANGL)=406.066 | | E(DIHE)=2839.736 E(IMPR)=91.342 E(VDW )=1668.934 E(ELEC)=-26335.776 | | E(HARM)=0.000 E(CDIH)=4.753 E(NCS )=0.000 E(NOE )=86.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20392.483 E(kin)=442.245 temperature=25.767 | | Etotal =-20834.728 grad(E)=8.041 E(BOND)=786.093 E(ANGL)=314.318 | | E(DIHE)=2835.458 E(IMPR)=71.428 E(VDW )=1687.114 E(ELEC)=-26620.037 | | E(HARM)=0.000 E(CDIH)=4.692 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20218.168 E(kin)=487.748 temperature=28.418 | | Etotal =-20705.916 grad(E)=8.636 E(BOND)=796.076 E(ANGL)=336.085 | | E(DIHE)=2835.833 E(IMPR)=76.368 E(VDW )=1644.826 E(ELEC)=-26485.587 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=85.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.906 E(kin)=33.458 temperature=1.949 | | Etotal =120.331 grad(E)=0.746 E(BOND)=21.776 E(ANGL)=22.816 | | E(DIHE)=1.958 E(IMPR)=4.576 E(VDW )=21.208 E(ELEC)=86.665 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=2.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20442.864 E(kin)=432.482 temperature=25.198 | | Etotal =-20875.346 grad(E)=7.547 E(BOND)=794.708 E(ANGL)=305.540 | | E(DIHE)=2832.191 E(IMPR)=72.458 E(VDW )=1801.704 E(ELEC)=-26767.935 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=80.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20425.126 E(kin)=434.758 temperature=25.331 | | Etotal =-20859.885 grad(E)=7.769 E(BOND)=778.293 E(ANGL)=310.998 | | E(DIHE)=2832.393 E(IMPR)=70.188 E(VDW )=1760.254 E(ELEC)=-26702.217 | | E(HARM)=0.000 E(CDIH)=5.123 E(NCS )=0.000 E(NOE )=85.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.146 E(kin)=9.244 temperature=0.539 | | Etotal =14.557 grad(E)=0.269 E(BOND)=12.758 E(ANGL)=7.477 | | E(DIHE)=3.292 E(IMPR)=1.746 E(VDW )=33.482 E(ELEC)=46.569 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=1.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20321.647 E(kin)=461.253 temperature=26.874 | | Etotal =-20782.900 grad(E)=8.202 E(BOND)=787.184 E(ANGL)=323.541 | | E(DIHE)=2834.113 E(IMPR)=73.278 E(VDW )=1702.540 E(ELEC)=-26593.902 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=85.375 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.965 E(kin)=36.117 temperature=2.104 | | Etotal =115.206 grad(E)=0.709 E(BOND)=19.938 E(ANGL)=21.108 | | E(DIHE)=3.209 E(IMPR)=4.642 E(VDW )=64.158 E(ELEC)=128.731 | | E(HARM)=0.000 E(CDIH)=0.558 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 807004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20439.341 E(kin)=434.644 temperature=25.324 | | Etotal =-20873.985 grad(E)=7.592 E(BOND)=785.590 E(ANGL)=310.235 | | E(DIHE)=2831.311 E(IMPR)=72.876 E(VDW )=1750.427 E(ELEC)=-26715.466 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=86.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20441.994 E(kin)=428.797 temperature=24.983 | | Etotal =-20870.792 grad(E)=7.699 E(BOND)=774.477 E(ANGL)=308.339 | | E(DIHE)=2829.891 E(IMPR)=72.344 E(VDW )=1780.643 E(ELEC)=-26725.802 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=83.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.113 E(kin)=5.872 temperature=0.342 | | Etotal =6.197 grad(E)=0.164 E(BOND)=12.502 E(ANGL)=5.740 | | E(DIHE)=2.122 E(IMPR)=1.263 E(VDW )=15.136 E(ELEC)=16.252 | | E(HARM)=0.000 E(CDIH)=0.543 E(NCS )=0.000 E(NOE )=1.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20361.763 E(kin)=450.434 temperature=26.244 | | Etotal =-20812.197 grad(E)=8.035 E(BOND)=782.949 E(ANGL)=318.474 | | E(DIHE)=2832.706 E(IMPR)=72.967 E(VDW )=1728.575 E(ELEC)=-26637.869 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=84.848 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.737 E(kin)=33.394 temperature=1.946 | | Etotal =102.848 grad(E)=0.632 E(BOND)=18.789 E(ANGL)=18.957 | | E(DIHE)=3.511 E(IMPR)=3.884 E(VDW )=64.623 E(ELEC)=122.483 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=1.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20402.833 E(kin)=419.846 temperature=24.462 | | Etotal =-20822.679 grad(E)=8.017 E(BOND)=783.707 E(ANGL)=329.530 | | E(DIHE)=2824.866 E(IMPR)=73.414 E(VDW )=1705.097 E(ELEC)=-26631.657 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=86.205 | | 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)=-20426.596 E(kin)=424.451 temperature=24.730 | | Etotal =-20851.047 grad(E)=7.766 E(BOND)=774.543 E(ANGL)=313.449 | | E(DIHE)=2828.364 E(IMPR)=74.157 E(VDW )=1718.490 E(ELEC)=-26649.529 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=83.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.732 E(kin)=4.306 temperature=0.251 | | Etotal =13.465 grad(E)=0.119 E(BOND)=12.558 E(ANGL)=7.428 | | E(DIHE)=2.038 E(IMPR)=1.742 E(VDW )=12.208 E(ELEC)=23.145 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=2.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20377.971 E(kin)=443.939 temperature=25.865 | | Etotal =-20821.910 grad(E)=7.967 E(BOND)=780.847 E(ANGL)=317.218 | | E(DIHE)=2831.620 E(IMPR)=73.264 E(VDW )=1726.054 E(ELEC)=-26640.784 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=84.617 | | 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 200 steps ----------------------- | E(kin)+E(total)=118.454 E(kin)=31.107 temperature=1.812 | | Etotal =90.893 grad(E)=0.563 E(BOND)=17.817 E(ANGL)=16.972 | | E(DIHE)=3.717 E(IMPR)=3.513 E(VDW )=56.466 E(ELEC)=106.822 | | E(HARM)=0.000 E(CDIH)=0.599 E(NCS )=0.000 E(NOE )=2.049 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 32.17046 -2.97388 16.45615 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17274 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20822.679 grad(E)=8.017 E(BOND)=783.707 E(ANGL)=329.530 | | E(DIHE)=2824.866 E(IMPR)=73.414 E(VDW )=1705.097 E(ELEC)=-26631.657 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=86.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20830.575 grad(E)=7.776 E(BOND)=780.051 E(ANGL)=326.124 | | E(DIHE)=2824.849 E(IMPR)=72.756 E(VDW )=1704.987 E(ELEC)=-26631.669 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=86.199 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-20890.751 grad(E)=5.757 E(BOND)=751.272 E(ANGL)=300.662 | | E(DIHE)=2824.742 E(IMPR)=68.230 E(VDW )=1704.078 E(ELEC)=-26631.776 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=86.151 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-20955.510 grad(E)=4.453 E(BOND)=711.358 E(ANGL)=278.129 | | E(DIHE)=2824.826 E(IMPR)=68.161 E(VDW )=1702.391 E(ELEC)=-26632.053 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=86.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-20975.375 grad(E)=7.003 E(BOND)=686.751 E(ANGL)=270.097 | | E(DIHE)=2824.596 E(IMPR)=83.661 E(VDW )=1700.373 E(ELEC)=-26632.284 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=85.993 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-20982.553 grad(E)=4.369 E(BOND)=692.764 E(ANGL)=272.171 | | E(DIHE)=2824.648 E(IMPR)=67.560 E(VDW )=1701.010 E(ELEC)=-26632.205 | | E(HARM)=0.000 E(CDIH)=5.488 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21015.591 grad(E)=2.295 E(BOND)=677.613 E(ANGL)=263.324 | | E(DIHE)=2824.366 E(IMPR)=61.477 E(VDW )=1699.229 E(ELEC)=-26632.870 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=85.892 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21018.170 grad(E)=2.695 E(BOND)=676.290 E(ANGL)=261.853 | | E(DIHE)=2824.299 E(IMPR)=62.618 E(VDW )=1698.665 E(ELEC)=-26633.120 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=85.859 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21030.336 grad(E)=3.042 E(BOND)=672.086 E(ANGL)=257.981 | | E(DIHE)=2824.192 E(IMPR)=62.470 E(VDW )=1697.527 E(ELEC)=-26635.328 | | E(HARM)=0.000 E(CDIH)=5.235 E(NCS )=0.000 E(NOE )=85.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21030.464 grad(E)=2.749 E(BOND)=672.280 E(ANGL)=258.219 | | E(DIHE)=2824.193 E(IMPR)=61.566 E(VDW )=1697.625 E(ELEC)=-26635.123 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=85.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21043.633 grad(E)=2.594 E(BOND)=668.879 E(ANGL)=254.260 | | E(DIHE)=2824.412 E(IMPR)=61.580 E(VDW )=1696.412 E(ELEC)=-26639.398 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=85.027 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21043.700 grad(E)=2.785 E(BOND)=668.824 E(ANGL)=254.067 | | E(DIHE)=2824.433 E(IMPR)=62.187 E(VDW )=1696.328 E(ELEC)=-26639.724 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=84.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21061.300 grad(E)=1.747 E(BOND)=667.234 E(ANGL)=250.509 | | E(DIHE)=2825.011 E(IMPR)=58.154 E(VDW )=1694.812 E(ELEC)=-26646.580 | | E(HARM)=0.000 E(CDIH)=5.159 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21063.449 grad(E)=2.218 E(BOND)=668.428 E(ANGL)=250.012 | | E(DIHE)=2825.379 E(IMPR)=59.177 E(VDW )=1694.214 E(ELEC)=-26649.940 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=84.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21078.226 grad(E)=2.118 E(BOND)=667.447 E(ANGL)=247.340 | | E(DIHE)=2825.409 E(IMPR)=58.026 E(VDW )=1692.868 E(ELEC)=-26658.038 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=83.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21078.718 grad(E)=2.535 E(BOND)=668.126 E(ANGL)=247.283 | | E(DIHE)=2825.436 E(IMPR)=58.959 E(VDW )=1692.643 E(ELEC)=-26659.798 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=83.533 | | 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= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21093.654 grad(E)=2.823 E(BOND)=670.402 E(ANGL)=244.450 | | E(DIHE)=2825.699 E(IMPR)=59.895 E(VDW )=1691.266 E(ELEC)=-26673.346 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=82.947 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21093.661 grad(E)=2.762 E(BOND)=670.290 E(ANGL)=244.466 | | E(DIHE)=2825.692 E(IMPR)=59.671 E(VDW )=1691.286 E(ELEC)=-26673.057 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=82.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21110.981 grad(E)=2.092 E(BOND)=672.010 E(ANGL)=242.466 | | E(DIHE)=2826.416 E(IMPR)=57.992 E(VDW )=1690.423 E(ELEC)=-26687.687 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=82.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21111.430 grad(E)=2.432 E(BOND)=673.102 E(ANGL)=242.682 | | E(DIHE)=2826.575 E(IMPR)=58.965 E(VDW )=1690.372 E(ELEC)=-26690.441 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=82.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21123.620 grad(E)=2.796 E(BOND)=675.092 E(ANGL)=241.440 | | E(DIHE)=2827.177 E(IMPR)=59.653 E(VDW )=1690.287 E(ELEC)=-26704.218 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=81.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21123.784 grad(E)=2.495 E(BOND)=674.515 E(ANGL)=241.410 | | E(DIHE)=2827.108 E(IMPR)=58.753 E(VDW )=1690.251 E(ELEC)=-26702.800 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=82.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21130.841 grad(E)=2.729 E(BOND)=678.207 E(ANGL)=240.664 | | E(DIHE)=2827.146 E(IMPR)=59.719 E(VDW )=1690.643 E(ELEC)=-26714.090 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=81.784 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21132.430 grad(E)=1.758 E(BOND)=676.221 E(ANGL)=240.442 | | E(DIHE)=2827.119 E(IMPR)=57.185 E(VDW )=1690.436 E(ELEC)=-26710.711 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=81.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21138.539 grad(E)=1.238 E(BOND)=675.569 E(ANGL)=239.368 | | E(DIHE)=2827.036 E(IMPR)=55.557 E(VDW )=1690.366 E(ELEC)=-26713.322 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=81.793 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21139.883 grad(E)=1.717 E(BOND)=675.955 E(ANGL)=239.064 | | E(DIHE)=2827.003 E(IMPR)=56.044 E(VDW )=1690.389 E(ELEC)=-26715.242 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=81.753 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21147.069 grad(E)=2.310 E(BOND)=674.524 E(ANGL)=238.040 | | E(DIHE)=2826.778 E(IMPR)=56.322 E(VDW )=1689.960 E(ELEC)=-26719.675 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=81.767 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21147.070 grad(E)=2.333 E(BOND)=674.525 E(ANGL)=238.039 | | E(DIHE)=2826.776 E(IMPR)=56.369 E(VDW )=1689.957 E(ELEC)=-26719.718 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=81.768 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21155.043 grad(E)=1.649 E(BOND)=673.392 E(ANGL)=238.164 | | E(DIHE)=2826.410 E(IMPR)=54.879 E(VDW )=1689.762 E(ELEC)=-26724.780 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=81.877 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21155.139 grad(E)=1.829 E(BOND)=673.424 E(ANGL)=238.307 | | E(DIHE)=2826.370 E(IMPR)=55.241 E(VDW )=1689.765 E(ELEC)=-26725.398 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=81.893 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21162.638 grad(E)=1.178 E(BOND)=671.122 E(ANGL)=237.791 | | E(DIHE)=2826.064 E(IMPR)=54.447 E(VDW )=1690.072 E(ELEC)=-26729.345 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=82.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21165.305 grad(E)=1.462 E(BOND)=670.668 E(ANGL)=238.253 | | E(DIHE)=2825.786 E(IMPR)=55.525 E(VDW )=1690.608 E(ELEC)=-26733.477 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=82.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21170.995 grad(E)=1.774 E(BOND)=669.564 E(ANGL)=236.530 | | E(DIHE)=2825.501 E(IMPR)=56.230 E(VDW )=1692.050 E(ELEC)=-26738.342 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=82.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21171.083 grad(E)=1.571 E(BOND)=669.474 E(ANGL)=236.595 | | E(DIHE)=2825.526 E(IMPR)=55.806 E(VDW )=1691.873 E(ELEC)=-26737.808 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=82.358 | | 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= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21174.367 grad(E)=2.456 E(BOND)=669.144 E(ANGL)=234.980 | | E(DIHE)=2825.218 E(IMPR)=57.786 E(VDW )=1693.730 E(ELEC)=-26742.822 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=82.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21175.119 grad(E)=1.648 E(BOND)=668.994 E(ANGL)=235.278 | | E(DIHE)=2825.304 E(IMPR)=55.937 E(VDW )=1693.138 E(ELEC)=-26741.315 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=82.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21180.968 grad(E)=1.174 E(BOND)=668.699 E(ANGL)=234.185 | | E(DIHE)=2825.072 E(IMPR)=54.919 E(VDW )=1694.628 E(ELEC)=-26746.117 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=82.562 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21182.447 grad(E)=1.652 E(BOND)=669.409 E(ANGL)=233.947 | | E(DIHE)=2824.920 E(IMPR)=55.566 E(VDW )=1695.963 E(ELEC)=-26750.010 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=82.670 | | 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= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21185.834 grad(E)=2.804 E(BOND)=671.269 E(ANGL)=234.479 | | E(DIHE)=2824.649 E(IMPR)=58.134 E(VDW )=1699.391 E(ELEC)=-26761.801 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=83.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21187.213 grad(E)=1.731 E(BOND)=670.219 E(ANGL)=233.992 | | E(DIHE)=2824.725 E(IMPR)=55.486 E(VDW )=1698.128 E(ELEC)=-26757.693 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=82.917 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21192.450 grad(E)=1.389 E(BOND)=671.454 E(ANGL)=234.010 | | E(DIHE)=2824.639 E(IMPR)=54.713 E(VDW )=1700.421 E(ELEC)=-26765.829 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=83.209 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21192.502 grad(E)=1.530 E(BOND)=671.714 E(ANGL)=234.090 | | E(DIHE)=2824.635 E(IMPR)=54.922 E(VDW )=1700.689 E(ELEC)=-26766.721 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=83.242 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21197.477 grad(E)=1.226 E(BOND)=672.495 E(ANGL)=233.532 | | E(DIHE)=2824.352 E(IMPR)=54.077 E(VDW )=1702.689 E(ELEC)=-26772.954 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=83.450 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21197.701 grad(E)=1.493 E(BOND)=672.969 E(ANGL)=233.544 | | E(DIHE)=2824.289 E(IMPR)=54.451 E(VDW )=1703.246 E(ELEC)=-26774.579 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=83.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21201.944 grad(E)=1.615 E(BOND)=674.080 E(ANGL)=232.002 | | E(DIHE)=2824.042 E(IMPR)=55.395 E(VDW )=1705.554 E(ELEC)=-26781.469 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=83.642 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21202.035 grad(E)=1.397 E(BOND)=673.800 E(ANGL)=232.110 | | E(DIHE)=2824.070 E(IMPR)=54.902 E(VDW )=1705.244 E(ELEC)=-26780.600 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=83.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21206.516 grad(E)=0.996 E(BOND)=674.599 E(ANGL)=230.969 | | E(DIHE)=2823.991 E(IMPR)=54.230 E(VDW )=1706.899 E(ELEC)=-26785.628 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=83.650 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-21206.670 grad(E)=1.178 E(BOND)=675.013 E(ANGL)=230.857 | | E(DIHE)=2823.986 E(IMPR)=54.497 E(VDW )=1707.294 E(ELEC)=-26786.743 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=83.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-21210.379 grad(E)=1.248 E(BOND)=675.654 E(ANGL)=230.867 | | E(DIHE)=2823.583 E(IMPR)=54.756 E(VDW )=1708.703 E(ELEC)=-26792.331 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=83.633 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21210.439 grad(E)=1.419 E(BOND)=675.871 E(ANGL)=230.954 | | E(DIHE)=2823.529 E(IMPR)=55.037 E(VDW )=1708.919 E(ELEC)=-26793.138 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=83.631 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21213.335 grad(E)=1.574 E(BOND)=676.646 E(ANGL)=231.487 | | E(DIHE)=2823.225 E(IMPR)=55.540 E(VDW )=1710.632 E(ELEC)=-26799.176 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=83.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21213.500 grad(E)=1.249 E(BOND)=676.378 E(ANGL)=231.302 | | E(DIHE)=2823.277 E(IMPR)=54.971 E(VDW )=1710.295 E(ELEC)=-26798.044 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=83.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21217.035 grad(E)=0.849 E(BOND)=675.294 E(ANGL)=230.999 | | E(DIHE)=2823.242 E(IMPR)=54.433 E(VDW )=1711.441 E(ELEC)=-26800.610 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=83.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21218.169 grad(E)=1.150 E(BOND)=674.987 E(ANGL)=231.182 | | E(DIHE)=2823.228 E(IMPR)=54.831 E(VDW )=1712.635 E(ELEC)=-26803.086 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=83.263 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21221.601 grad(E)=1.295 E(BOND)=672.831 E(ANGL)=231.258 | | E(DIHE)=2823.094 E(IMPR)=54.772 E(VDW )=1714.993 E(ELEC)=-26806.272 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=82.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21221.664 grad(E)=1.134 E(BOND)=672.964 E(ANGL)=231.168 | | E(DIHE)=2823.106 E(IMPR)=54.536 E(VDW )=1714.701 E(ELEC)=-26805.898 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=82.993 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21222.260 grad(E)=2.292 E(BOND)=672.367 E(ANGL)=231.667 | | E(DIHE)=2823.131 E(IMPR)=56.073 E(VDW )=1716.945 E(ELEC)=-26810.011 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=82.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21223.526 grad(E)=1.147 E(BOND)=672.378 E(ANGL)=231.275 | | E(DIHE)=2823.114 E(IMPR)=54.310 E(VDW )=1715.907 E(ELEC)=-26808.156 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=82.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21225.802 grad(E)=0.752 E(BOND)=672.549 E(ANGL)=231.412 | | E(DIHE)=2823.215 E(IMPR)=53.646 E(VDW )=1717.191 E(ELEC)=-26811.405 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=82.761 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21225.919 grad(E)=0.909 E(BOND)=672.729 E(ANGL)=231.539 | | E(DIHE)=2823.248 E(IMPR)=53.747 E(VDW )=1717.569 E(ELEC)=-26812.329 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=82.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21228.235 grad(E)=0.685 E(BOND)=673.061 E(ANGL)=231.235 | | E(DIHE)=2823.335 E(IMPR)=53.561 E(VDW )=1718.613 E(ELEC)=-26815.614 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=82.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21229.179 grad(E)=1.038 E(BOND)=674.064 E(ANGL)=231.295 | | E(DIHE)=2823.457 E(IMPR)=53.947 E(VDW )=1719.887 E(ELEC)=-26819.432 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=82.670 | | 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= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-21231.377 grad(E)=1.585 E(BOND)=674.678 E(ANGL)=231.099 | | E(DIHE)=2823.180 E(IMPR)=54.612 E(VDW )=1722.355 E(ELEC)=-26824.916 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=82.757 | | 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= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21231.637 grad(E)=1.169 E(BOND)=674.372 E(ANGL)=231.040 | | E(DIHE)=2823.241 E(IMPR)=53.949 E(VDW )=1721.728 E(ELEC)=-26823.572 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=82.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21234.135 grad(E)=0.946 E(BOND)=674.587 E(ANGL)=230.649 | | E(DIHE)=2823.045 E(IMPR)=53.786 E(VDW )=1723.702 E(ELEC)=-26827.594 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=82.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21234.136 grad(E)=0.962 E(BOND)=674.600 E(ANGL)=230.649 | | E(DIHE)=2823.042 E(IMPR)=53.804 E(VDW )=1723.736 E(ELEC)=-26827.660 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=82.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21236.030 grad(E)=0.915 E(BOND)=674.819 E(ANGL)=230.089 | | E(DIHE)=2823.033 E(IMPR)=53.891 E(VDW )=1725.289 E(ELEC)=-26830.967 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=83.048 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21236.059 grad(E)=1.033 E(BOND)=674.900 E(ANGL)=230.040 | | E(DIHE)=2823.035 E(IMPR)=54.046 E(VDW )=1725.509 E(ELEC)=-26831.423 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=83.070 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21237.987 grad(E)=0.950 E(BOND)=675.559 E(ANGL)=229.606 | | E(DIHE)=2823.191 E(IMPR)=53.784 E(VDW )=1727.499 E(ELEC)=-26835.630 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=83.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21237.987 grad(E)=0.952 E(BOND)=675.562 E(ANGL)=229.605 | | E(DIHE)=2823.191 E(IMPR)=53.786 E(VDW )=1727.504 E(ELEC)=-26835.641 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=83.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21239.985 grad(E)=0.816 E(BOND)=675.827 E(ANGL)=229.551 | | E(DIHE)=2823.199 E(IMPR)=53.611 E(VDW )=1729.315 E(ELEC)=-26839.556 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=83.333 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21240.086 grad(E)=1.010 E(BOND)=676.011 E(ANGL)=229.606 | | E(DIHE)=2823.211 E(IMPR)=53.814 E(VDW )=1729.836 E(ELEC)=-26840.652 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=83.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21241.529 grad(E)=1.345 E(BOND)=675.981 E(ANGL)=229.716 | | E(DIHE)=2823.160 E(IMPR)=54.259 E(VDW )=1732.220 E(ELEC)=-26845.008 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=83.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21241.685 grad(E)=0.997 E(BOND)=675.900 E(ANGL)=229.632 | | E(DIHE)=2823.170 E(IMPR)=53.820 E(VDW )=1731.642 E(ELEC)=-26843.973 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=83.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21243.580 grad(E)=0.663 E(BOND)=675.386 E(ANGL)=229.355 | | E(DIHE)=2823.231 E(IMPR)=53.332 E(VDW )=1733.449 E(ELEC)=-26846.496 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=83.448 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21243.673 grad(E)=0.801 E(BOND)=675.355 E(ANGL)=229.350 | | E(DIHE)=2823.258 E(IMPR)=53.416 E(VDW )=1733.963 E(ELEC)=-26847.192 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=83.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21245.519 grad(E)=0.557 E(BOND)=674.672 E(ANGL)=228.776 | | E(DIHE)=2823.310 E(IMPR)=53.199 E(VDW )=1735.566 E(ELEC)=-26849.243 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=83.465 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-21245.960 grad(E)=0.771 E(BOND)=674.517 E(ANGL)=228.552 | | E(DIHE)=2823.369 E(IMPR)=53.347 E(VDW )=1736.858 E(ELEC)=-26850.843 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=83.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-21247.361 grad(E)=1.267 E(BOND)=674.374 E(ANGL)=228.923 | | E(DIHE)=2823.630 E(IMPR)=53.577 E(VDW )=1739.774 E(ELEC)=-26855.826 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=83.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21247.543 grad(E)=0.926 E(BOND)=674.273 E(ANGL)=228.735 | | E(DIHE)=2823.559 E(IMPR)=53.245 E(VDW )=1739.021 E(ELEC)=-26854.565 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=83.475 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21248.671 grad(E)=1.002 E(BOND)=674.566 E(ANGL)=229.038 | | E(DIHE)=2823.591 E(IMPR)=53.289 E(VDW )=1741.227 E(ELEC)=-26858.608 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=83.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21248.773 grad(E)=0.750 E(BOND)=674.431 E(ANGL)=228.920 | | E(DIHE)=2823.582 E(IMPR)=53.059 E(VDW )=1740.727 E(ELEC)=-26857.706 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=83.511 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21249.989 grad(E)=0.548 E(BOND)=674.411 E(ANGL)=228.752 | | E(DIHE)=2823.375 E(IMPR)=52.930 E(VDW )=1741.817 E(ELEC)=-26859.582 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=83.575 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21250.411 grad(E)=0.804 E(BOND)=674.648 E(ANGL)=228.738 | | E(DIHE)=2823.171 E(IMPR)=53.155 E(VDW )=1742.971 E(ELEC)=-26861.522 | | E(HARM)=0.000 E(CDIH)=4.784 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21251.400 grad(E)=1.331 E(BOND)=674.949 E(ANGL)=228.364 | | E(DIHE)=2823.044 E(IMPR)=53.438 E(VDW )=1745.249 E(ELEC)=-26865.070 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=83.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21251.585 grad(E)=0.925 E(BOND)=674.788 E(ANGL)=228.419 | | E(DIHE)=2823.077 E(IMPR)=53.035 E(VDW )=1744.590 E(ELEC)=-26864.062 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=83.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21253.049 grad(E)=0.633 E(BOND)=675.032 E(ANGL)=228.164 | | E(DIHE)=2823.096 E(IMPR)=52.678 E(VDW )=1746.291 E(ELEC)=-26866.927 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=83.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21253.144 grad(E)=0.784 E(BOND)=675.205 E(ANGL)=228.142 | | E(DIHE)=2823.106 E(IMPR)=52.765 E(VDW )=1746.858 E(ELEC)=-26867.862 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=83.785 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21254.540 grad(E)=0.623 E(BOND)=675.748 E(ANGL)=228.280 | | E(DIHE)=2823.021 E(IMPR)=52.667 E(VDW )=1748.619 E(ELEC)=-26871.488 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=83.812 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21254.632 grad(E)=0.787 E(BOND)=676.012 E(ANGL)=228.387 | | E(DIHE)=2822.997 E(IMPR)=52.837 E(VDW )=1749.210 E(ELEC)=-26872.684 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=83.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21255.789 grad(E)=0.925 E(BOND)=677.109 E(ANGL)=228.740 | | E(DIHE)=2822.933 E(IMPR)=52.788 E(VDW )=1751.703 E(ELEC)=-26877.632 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=83.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21255.849 grad(E)=0.743 E(BOND)=676.852 E(ANGL)=228.638 | | E(DIHE)=2822.943 E(IMPR)=52.634 E(VDW )=1751.243 E(ELEC)=-26876.734 | | E(HARM)=0.000 E(CDIH)=4.747 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21257.136 grad(E)=0.601 E(BOND)=677.274 E(ANGL)=228.512 | | E(DIHE)=2822.880 E(IMPR)=52.604 E(VDW )=1753.095 E(ELEC)=-26880.041 | | E(HARM)=0.000 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=83.773 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21257.182 grad(E)=0.719 E(BOND)=677.440 E(ANGL)=228.522 | | E(DIHE)=2822.869 E(IMPR)=52.722 E(VDW )=1753.527 E(ELEC)=-26880.799 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=83.761 | | 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= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21258.258 grad(E)=0.966 E(BOND)=677.136 E(ANGL)=228.203 | | E(DIHE)=2822.810 E(IMPR)=53.058 E(VDW )=1755.768 E(ELEC)=-26883.595 | | E(HARM)=0.000 E(CDIH)=4.756 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21258.279 grad(E)=0.844 E(BOND)=677.142 E(ANGL)=228.221 | | E(DIHE)=2822.816 E(IMPR)=52.924 E(VDW )=1755.492 E(ELEC)=-26883.256 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=83.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21259.475 grad(E)=0.646 E(BOND)=676.733 E(ANGL)=228.086 | | E(DIHE)=2822.713 E(IMPR)=52.768 E(VDW )=1757.545 E(ELEC)=-26885.515 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=83.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21259.485 grad(E)=0.705 E(BOND)=676.716 E(ANGL)=228.089 | | E(DIHE)=2822.704 E(IMPR)=52.816 E(VDW )=1757.752 E(ELEC)=-26885.739 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=83.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21260.642 grad(E)=0.562 E(BOND)=676.591 E(ANGL)=228.174 | | E(DIHE)=2822.700 E(IMPR)=52.647 E(VDW )=1759.318 E(ELEC)=-26888.117 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=83.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-21260.830 grad(E)=0.793 E(BOND)=676.659 E(ANGL)=228.319 | | E(DIHE)=2822.702 E(IMPR)=52.776 E(VDW )=1760.267 E(ELEC)=-26889.534 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=83.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21261.345 grad(E)=1.237 E(BOND)=677.006 E(ANGL)=228.862 | | E(DIHE)=2822.716 E(IMPR)=53.035 E(VDW )=1762.779 E(ELEC)=-26893.633 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=83.160 | | 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= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21261.662 grad(E)=0.703 E(BOND)=676.800 E(ANGL)=228.603 | | E(DIHE)=2822.708 E(IMPR)=52.565 E(VDW )=1761.812 E(ELEC)=-26892.071 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=83.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21262.608 grad(E)=0.458 E(BOND)=676.699 E(ANGL)=228.660 | | E(DIHE)=2822.636 E(IMPR)=52.359 E(VDW )=1762.971 E(ELEC)=-26893.824 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=83.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21262.842 grad(E)=0.602 E(BOND)=676.780 E(ANGL)=228.802 | | E(DIHE)=2822.585 E(IMPR)=52.425 E(VDW )=1763.917 E(ELEC)=-26895.229 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=83.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21263.944 grad(E)=0.469 E(BOND)=676.230 E(ANGL)=228.473 | | E(DIHE)=2822.552 E(IMPR)=52.304 E(VDW )=1765.354 E(ELEC)=-26896.686 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=83.047 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21264.030 grad(E)=0.603 E(BOND)=676.120 E(ANGL)=228.415 | | E(DIHE)=2822.543 E(IMPR)=52.405 E(VDW )=1765.893 E(ELEC)=-26897.221 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=83.030 | | 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= 107 ------ stepsize= 0.0004 ----------------------- | Etotal =-21265.266 grad(E)=0.677 E(BOND)=675.980 E(ANGL)=228.057 | | E(DIHE)=2822.636 E(IMPR)=52.359 E(VDW )=1767.720 E(ELEC)=-26899.896 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=83.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21265.268 grad(E)=0.705 E(BOND)=675.990 E(ANGL)=228.052 | | E(DIHE)=2822.641 E(IMPR)=52.377 E(VDW )=1767.798 E(ELEC)=-26900.008 | | E(HARM)=0.000 E(CDIH)=4.825 E(NCS )=0.000 E(NOE )=83.058 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21265.753 grad(E)=1.254 E(BOND)=676.650 E(ANGL)=228.276 | | E(DIHE)=2822.470 E(IMPR)=53.070 E(VDW )=1769.698 E(ELEC)=-26903.918 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=83.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21266.037 grad(E)=0.733 E(BOND)=676.331 E(ANGL)=228.148 | | E(DIHE)=2822.533 E(IMPR)=52.467 E(VDW )=1768.972 E(ELEC)=-26902.442 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=83.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21267.066 grad(E)=0.519 E(BOND)=676.805 E(ANGL)=228.310 | | E(DIHE)=2822.388 E(IMPR)=52.367 E(VDW )=1770.155 E(ELEC)=-26905.095 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=83.104 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21267.200 grad(E)=0.689 E(BOND)=677.164 E(ANGL)=228.465 | | E(DIHE)=2822.318 E(IMPR)=52.493 E(VDW )=1770.770 E(ELEC)=-26906.448 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=83.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21268.057 grad(E)=0.827 E(BOND)=677.458 E(ANGL)=228.311 | | E(DIHE)=2822.408 E(IMPR)=52.555 E(VDW )=1772.466 E(ELEC)=-26909.238 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=83.121 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21268.081 grad(E)=0.703 E(BOND)=677.391 E(ANGL)=228.315 | | E(DIHE)=2822.394 E(IMPR)=52.449 E(VDW )=1772.222 E(ELEC)=-26908.843 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=83.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21269.100 grad(E)=0.539 E(BOND)=677.268 E(ANGL)=227.850 | | E(DIHE)=2822.565 E(IMPR)=52.450 E(VDW )=1773.737 E(ELEC)=-26910.859 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=83.093 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21269.126 grad(E)=0.626 E(BOND)=677.291 E(ANGL)=227.796 | | E(DIHE)=2822.599 E(IMPR)=52.525 E(VDW )=1774.020 E(ELEC)=-26911.228 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=83.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.011 grad(E)=0.662 E(BOND)=677.211 E(ANGL)=227.306 | | E(DIHE)=2822.611 E(IMPR)=52.658 E(VDW )=1775.534 E(ELEC)=-26913.141 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=83.022 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21270.015 grad(E)=0.710 E(BOND)=677.219 E(ANGL)=227.278 | | E(DIHE)=2822.613 E(IMPR)=52.705 E(VDW )=1775.649 E(ELEC)=-26913.284 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=83.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21270.910 grad(E)=0.597 E(BOND)=677.404 E(ANGL)=227.083 | | E(DIHE)=2822.485 E(IMPR)=52.560 E(VDW )=1777.373 E(ELEC)=-26915.620 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=82.950 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21270.910 grad(E)=0.601 E(BOND)=677.407 E(ANGL)=227.082 | | E(DIHE)=2822.484 E(IMPR)=52.562 E(VDW )=1777.385 E(ELEC)=-26915.636 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=82.950 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21271.782 grad(E)=0.434 E(BOND)=677.417 E(ANGL)=227.109 | | E(DIHE)=2822.466 E(IMPR)=52.479 E(VDW )=1778.663 E(ELEC)=-26917.762 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=82.967 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21271.910 grad(E)=0.587 E(BOND)=677.520 E(ANGL)=227.189 | | E(DIHE)=2822.467 E(IMPR)=52.602 E(VDW )=1779.384 E(ELEC)=-26918.941 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=82.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-21272.830 grad(E)=0.694 E(BOND)=677.184 E(ANGL)=227.295 | | E(DIHE)=2822.467 E(IMPR)=52.516 E(VDW )=1781.190 E(ELEC)=-26921.483 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=83.139 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21272.831 grad(E)=0.671 E(BOND)=677.186 E(ANGL)=227.286 | | E(DIHE)=2822.466 E(IMPR)=52.504 E(VDW )=1781.130 E(ELEC)=-26921.401 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=83.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21273.352 grad(E)=0.924 E(BOND)=676.850 E(ANGL)=227.160 | | E(DIHE)=2822.532 E(IMPR)=52.550 E(VDW )=1782.781 E(ELEC)=-26923.388 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=83.317 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21273.474 grad(E)=0.611 E(BOND)=676.909 E(ANGL)=227.168 | | E(DIHE)=2822.510 E(IMPR)=52.340 E(VDW )=1782.276 E(ELEC)=-26922.788 | | E(HARM)=0.000 E(CDIH)=4.851 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21274.228 grad(E)=0.419 E(BOND)=676.681 E(ANGL)=226.795 | | E(DIHE)=2822.515 E(IMPR)=52.274 E(VDW )=1783.215 E(ELEC)=-26923.906 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=83.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21274.389 grad(E)=0.570 E(BOND)=676.637 E(ANGL)=226.607 | | E(DIHE)=2822.525 E(IMPR)=52.380 E(VDW )=1783.902 E(ELEC)=-26924.709 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=83.413 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21274.973 grad(E)=0.876 E(BOND)=676.765 E(ANGL)=226.361 | | E(DIHE)=2822.479 E(IMPR)=52.801 E(VDW )=1785.408 E(ELEC)=-26927.105 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=83.503 | | 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= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-21275.017 grad(E)=0.682 E(BOND)=676.709 E(ANGL)=226.393 | | E(DIHE)=2822.488 E(IMPR)=52.602 E(VDW )=1785.090 E(ELEC)=-26926.604 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=83.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21275.802 grad(E)=0.436 E(BOND)=676.962 E(ANGL)=226.421 | | E(DIHE)=2822.476 E(IMPR)=52.515 E(VDW )=1786.317 E(ELEC)=-26928.826 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=83.539 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21275.853 grad(E)=0.535 E(BOND)=677.102 E(ANGL)=226.468 | | E(DIHE)=2822.474 E(IMPR)=52.586 E(VDW )=1786.726 E(ELEC)=-26929.556 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=83.558 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21276.612 grad(E)=0.386 E(BOND)=677.244 E(ANGL)=226.365 | | E(DIHE)=2822.502 E(IMPR)=52.494 E(VDW )=1787.724 E(ELEC)=-26931.319 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=83.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-21276.840 grad(E)=0.554 E(BOND)=677.534 E(ANGL)=226.364 | | E(DIHE)=2822.532 E(IMPR)=52.598 E(VDW )=1788.661 E(ELEC)=-26932.943 | | E(HARM)=0.000 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=83.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-21277.445 grad(E)=0.869 E(BOND)=677.880 E(ANGL)=225.980 | | E(DIHE)=2822.535 E(IMPR)=52.836 E(VDW )=1790.690 E(ELEC)=-26935.710 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=83.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21277.551 grad(E)=0.607 E(BOND)=677.725 E(ANGL)=226.048 | | E(DIHE)=2822.532 E(IMPR)=52.606 E(VDW )=1790.119 E(ELEC)=-26934.941 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=83.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21278.214 grad(E)=0.619 E(BOND)=677.954 E(ANGL)=225.944 | | E(DIHE)=2822.504 E(IMPR)=52.737 E(VDW )=1791.575 E(ELEC)=-26937.116 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=83.409 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21278.217 grad(E)=0.579 E(BOND)=677.930 E(ANGL)=225.944 | | E(DIHE)=2822.505 E(IMPR)=52.701 E(VDW )=1791.482 E(ELEC)=-26936.979 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=83.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21278.824 grad(E)=0.595 E(BOND)=678.246 E(ANGL)=226.233 | | E(DIHE)=2822.497 E(IMPR)=52.590 E(VDW )=1792.671 E(ELEC)=-26939.064 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=83.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21278.824 grad(E)=0.596 E(BOND)=678.247 E(ANGL)=226.233 | | E(DIHE)=2822.497 E(IMPR)=52.591 E(VDW )=1792.673 E(ELEC)=-26939.067 | | E(HARM)=0.000 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=83.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21279.441 grad(E)=0.516 E(BOND)=678.666 E(ANGL)=226.662 | | E(DIHE)=2822.501 E(IMPR)=52.261 E(VDW )=1793.801 E(ELEC)=-26941.197 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=83.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21279.441 grad(E)=0.524 E(BOND)=678.675 E(ANGL)=226.670 | | E(DIHE)=2822.501 E(IMPR)=52.262 E(VDW )=1793.819 E(ELEC)=-26941.232 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=83.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21280.099 grad(E)=0.359 E(BOND)=678.815 E(ANGL)=226.730 | | E(DIHE)=2822.456 E(IMPR)=52.226 E(VDW )=1794.621 E(ELEC)=-26942.800 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=83.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21280.212 grad(E)=0.483 E(BOND)=678.995 E(ANGL)=226.823 | | E(DIHE)=2822.431 E(IMPR)=52.331 E(VDW )=1795.125 E(ELEC)=-26943.772 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=83.081 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21280.870 grad(E)=0.574 E(BOND)=678.565 E(ANGL)=226.760 | | E(DIHE)=2822.399 E(IMPR)=52.312 E(VDW )=1796.070 E(ELEC)=-26944.870 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=83.104 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21280.870 grad(E)=0.575 E(BOND)=678.565 E(ANGL)=226.760 | | E(DIHE)=2822.399 E(IMPR)=52.312 E(VDW )=1796.071 E(ELEC)=-26944.872 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=83.104 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21281.309 grad(E)=0.712 E(BOND)=678.187 E(ANGL)=226.719 | | E(DIHE)=2822.490 E(IMPR)=52.350 E(VDW )=1796.993 E(ELEC)=-26945.966 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=83.151 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21281.363 grad(E)=0.515 E(BOND)=678.253 E(ANGL)=226.711 | | E(DIHE)=2822.467 E(IMPR)=52.229 E(VDW )=1796.761 E(ELEC)=-26945.696 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=83.139 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21281.943 grad(E)=0.352 E(BOND)=678.175 E(ANGL)=226.734 | | E(DIHE)=2822.508 E(IMPR)=52.176 E(VDW )=1797.334 E(ELEC)=-26946.780 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=83.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21282.098 grad(E)=0.481 E(BOND)=678.217 E(ANGL)=226.818 | | E(DIHE)=2822.547 E(IMPR)=52.273 E(VDW )=1797.827 E(ELEC)=-26947.698 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=83.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21282.676 grad(E)=0.623 E(BOND)=678.507 E(ANGL)=226.992 | | E(DIHE)=2822.553 E(IMPR)=52.376 E(VDW )=1798.844 E(ELEC)=-26949.921 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=83.256 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21282.682 grad(E)=0.565 E(BOND)=678.467 E(ANGL)=226.968 | | E(DIHE)=2822.552 E(IMPR)=52.336 E(VDW )=1798.752 E(ELEC)=-26949.724 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=83.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21283.082 grad(E)=0.697 E(BOND)=678.668 E(ANGL)=226.941 | | E(DIHE)=2822.535 E(IMPR)=52.513 E(VDW )=1799.705 E(ELEC)=-26951.461 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=83.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21283.125 grad(E)=0.513 E(BOND)=678.596 E(ANGL)=226.932 | | E(DIHE)=2822.538 E(IMPR)=52.376 E(VDW )=1799.476 E(ELEC)=-26951.047 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=83.288 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21283.647 grad(E)=0.346 E(BOND)=678.491 E(ANGL)=226.706 | | E(DIHE)=2822.499 E(IMPR)=52.315 E(VDW )=1800.082 E(ELEC)=-26951.749 | | E(HARM)=0.000 E(CDIH)=4.699 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21283.761 grad(E)=0.467 E(BOND)=678.487 E(ANGL)=226.590 | | E(DIHE)=2822.474 E(IMPR)=52.400 E(VDW )=1800.531 E(ELEC)=-26952.261 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=83.328 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21284.333 grad(E)=0.504 E(BOND)=678.471 E(ANGL)=226.248 | | E(DIHE)=2822.425 E(IMPR)=52.275 E(VDW )=1801.370 E(ELEC)=-26953.128 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=83.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21284.338 grad(E)=0.552 E(BOND)=678.482 E(ANGL)=226.223 | | E(DIHE)=2822.421 E(IMPR)=52.291 E(VDW )=1801.455 E(ELEC)=-26953.214 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=83.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21284.806 grad(E)=0.567 E(BOND)=678.889 E(ANGL)=226.009 | | E(DIHE)=2822.371 E(IMPR)=52.289 E(VDW )=1802.360 E(ELEC)=-26954.737 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=83.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21284.824 grad(E)=0.468 E(BOND)=678.805 E(ANGL)=226.032 | | E(DIHE)=2822.378 E(IMPR)=52.232 E(VDW )=1802.214 E(ELEC)=-26954.495 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=83.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21285.322 grad(E)=0.337 E(BOND)=679.186 E(ANGL)=226.051 | | E(DIHE)=2822.398 E(IMPR)=52.083 E(VDW )=1802.721 E(ELEC)=-26955.806 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=83.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21285.429 grad(E)=0.472 E(BOND)=679.542 E(ANGL)=226.117 | | E(DIHE)=2822.414 E(IMPR)=52.083 E(VDW )=1803.094 E(ELEC)=-26956.755 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=83.335 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21285.770 grad(E)=0.716 E(BOND)=679.984 E(ANGL)=226.130 | | E(DIHE)=2822.484 E(IMPR)=52.066 E(VDW )=1803.926 E(ELEC)=-26958.495 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=83.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21285.850 grad(E)=0.478 E(BOND)=679.816 E(ANGL)=226.105 | | E(DIHE)=2822.462 E(IMPR)=51.948 E(VDW )=1803.671 E(ELEC)=-26957.969 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=83.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21286.387 grad(E)=0.341 E(BOND)=679.679 E(ANGL)=226.026 | | E(DIHE)=2822.462 E(IMPR)=51.894 E(VDW )=1804.148 E(ELEC)=-26958.757 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=83.464 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21286.431 grad(E)=0.433 E(BOND)=679.679 E(ANGL)=226.027 | | E(DIHE)=2822.464 E(IMPR)=51.940 E(VDW )=1804.333 E(ELEC)=-26959.055 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=83.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21286.856 grad(E)=0.605 E(BOND)=679.243 E(ANGL)=226.007 | | E(DIHE)=2822.388 E(IMPR)=51.910 E(VDW )=1804.730 E(ELEC)=-26959.418 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=83.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21286.861 grad(E)=0.541 E(BOND)=679.277 E(ANGL)=226.002 | | E(DIHE)=2822.395 E(IMPR)=51.883 E(VDW )=1804.689 E(ELEC)=-26959.382 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=83.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.265 grad(E)=0.448 E(BOND)=679.031 E(ANGL)=225.998 | | E(DIHE)=2822.366 E(IMPR)=51.716 E(VDW )=1804.998 E(ELEC)=-26959.751 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=83.662 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21287.266 grad(E)=0.422 E(BOND)=679.039 E(ANGL)=225.995 | | E(DIHE)=2822.367 E(IMPR)=51.711 E(VDW )=1804.980 E(ELEC)=-26959.730 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=83.657 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.641 grad(E)=0.298 E(BOND)=679.053 E(ANGL)=225.936 | | E(DIHE)=2822.425 E(IMPR)=51.645 E(VDW )=1805.149 E(ELEC)=-26960.241 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=83.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21287.780 grad(E)=0.420 E(BOND)=679.141 E(ANGL)=225.920 | | E(DIHE)=2822.491 E(IMPR)=51.703 E(VDW )=1805.337 E(ELEC)=-26960.792 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=83.698 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21288.234 grad(E)=0.548 E(BOND)=679.223 E(ANGL)=225.915 | | E(DIHE)=2822.637 E(IMPR)=51.676 E(VDW )=1805.662 E(ELEC)=-26961.734 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=83.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21288.240 grad(E)=0.493 E(BOND)=679.203 E(ANGL)=225.908 | | E(DIHE)=2822.622 E(IMPR)=51.651 E(VDW )=1805.629 E(ELEC)=-26961.642 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=83.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21288.569 grad(E)=0.560 E(BOND)=679.143 E(ANGL)=225.797 | | E(DIHE)=2822.713 E(IMPR)=51.676 E(VDW )=1805.953 E(ELEC)=-26962.190 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=83.653 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21288.598 grad(E)=0.422 E(BOND)=679.138 E(ANGL)=225.810 | | E(DIHE)=2822.692 E(IMPR)=51.602 E(VDW )=1805.880 E(ELEC)=-26962.070 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=83.661 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21288.984 grad(E)=0.286 E(BOND)=678.976 E(ANGL)=225.570 | | E(DIHE)=2822.711 E(IMPR)=51.599 E(VDW )=1806.111 E(ELEC)=-26962.266 | | E(HARM)=0.000 E(CDIH)=4.697 E(NCS )=0.000 E(NOE )=83.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-21289.094 grad(E)=0.389 E(BOND)=678.913 E(ANGL)=225.404 | | E(DIHE)=2822.729 E(IMPR)=51.686 E(VDW )=1806.321 E(ELEC)=-26962.437 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=83.581 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21289.512 grad(E)=0.491 E(BOND)=679.012 E(ANGL)=225.356 | | E(DIHE)=2822.827 E(IMPR)=51.743 E(VDW )=1806.730 E(ELEC)=-26963.351 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=83.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21289.512 grad(E)=0.488 E(BOND)=679.011 E(ANGL)=225.355 | | E(DIHE)=2822.827 E(IMPR)=51.741 E(VDW )=1806.727 E(ELEC)=-26963.344 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=83.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21289.805 grad(E)=0.566 E(BOND)=679.324 E(ANGL)=225.604 | | E(DIHE)=2822.868 E(IMPR)=51.819 E(VDW )=1807.122 E(ELEC)=-26964.593 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=83.388 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-21289.833 grad(E)=0.421 E(BOND)=679.235 E(ANGL)=225.535 | | E(DIHE)=2822.858 E(IMPR)=51.737 E(VDW )=1807.030 E(ELEC)=-26964.306 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=83.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21290.171 grad(E)=0.294 E(BOND)=679.376 E(ANGL)=225.705 | | E(DIHE)=2822.839 E(IMPR)=51.706 E(VDW )=1807.202 E(ELEC)=-26965.019 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=83.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21290.241 grad(E)=0.403 E(BOND)=679.522 E(ANGL)=225.854 | | E(DIHE)=2822.827 E(IMPR)=51.769 E(VDW )=1807.327 E(ELEC)=-26965.524 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=83.341 | | 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= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-21290.610 grad(E)=0.433 E(BOND)=679.580 E(ANGL)=225.922 | | E(DIHE)=2822.858 E(IMPR)=51.595 E(VDW )=1807.523 E(ELEC)=-26966.063 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=83.341 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21290.610 grad(E)=0.426 E(BOND)=679.577 E(ANGL)=225.920 | | E(DIHE)=2822.858 E(IMPR)=51.594 E(VDW )=1807.519 E(ELEC)=-26966.054 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=83.341 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21291.003 grad(E)=0.363 E(BOND)=679.493 E(ANGL)=225.840 | | E(DIHE)=2822.846 E(IMPR)=51.602 E(VDW )=1807.674 E(ELEC)=-26966.462 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=83.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21291.004 grad(E)=0.387 E(BOND)=679.494 E(ANGL)=225.839 | | E(DIHE)=2822.846 E(IMPR)=51.617 E(VDW )=1807.686 E(ELEC)=-26966.490 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=83.388 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21291.393 grad(E)=0.338 E(BOND)=679.447 E(ANGL)=225.816 | | E(DIHE)=2822.712 E(IMPR)=51.718 E(VDW )=1807.847 E(ELEC)=-26966.948 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=83.425 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21291.409 grad(E)=0.409 E(BOND)=679.459 E(ANGL)=225.825 | | E(DIHE)=2822.680 E(IMPR)=51.780 E(VDW )=1807.888 E(ELEC)=-26967.058 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=83.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21291.632 grad(E)=0.633 E(BOND)=679.611 E(ANGL)=226.057 | | E(DIHE)=2822.611 E(IMPR)=51.912 E(VDW )=1808.049 E(ELEC)=-26967.866 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=83.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21291.688 grad(E)=0.418 E(BOND)=679.543 E(ANGL)=225.970 | | E(DIHE)=2822.632 E(IMPR)=51.787 E(VDW )=1807.998 E(ELEC)=-26967.618 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=83.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.039 grad(E)=0.293 E(BOND)=679.634 E(ANGL)=226.081 | | E(DIHE)=2822.662 E(IMPR)=51.754 E(VDW )=1808.079 E(ELEC)=-26968.219 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=83.405 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21292.064 grad(E)=0.365 E(BOND)=679.693 E(ANGL)=226.136 | | E(DIHE)=2822.674 E(IMPR)=51.786 E(VDW )=1808.109 E(ELEC)=-26968.425 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=83.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.366 grad(E)=0.437 E(BOND)=679.521 E(ANGL)=225.958 | | E(DIHE)=2822.705 E(IMPR)=51.840 E(VDW )=1808.203 E(ELEC)=-26968.535 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=83.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21292.367 grad(E)=0.460 E(BOND)=679.516 E(ANGL)=225.950 | | E(DIHE)=2822.707 E(IMPR)=51.853 E(VDW )=1808.209 E(ELEC)=-26968.541 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=83.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.674 grad(E)=0.342 E(BOND)=679.252 E(ANGL)=225.788 | | E(DIHE)=2822.743 E(IMPR)=51.752 E(VDW )=1808.332 E(ELEC)=-26968.460 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=83.306 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21292.674 grad(E)=0.347 E(BOND)=679.249 E(ANGL)=225.786 | | E(DIHE)=2822.744 E(IMPR)=51.753 E(VDW )=1808.334 E(ELEC)=-26968.459 | | E(HARM)=0.000 E(CDIH)=4.615 E(NCS )=0.000 E(NOE )=83.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21292.951 grad(E)=0.250 E(BOND)=679.058 E(ANGL)=225.792 | | E(DIHE)=2822.792 E(IMPR)=51.670 E(VDW )=1808.397 E(ELEC)=-26968.531 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=83.270 | | 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= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-21293.097 grad(E)=0.348 E(BOND)=678.881 E(ANGL)=225.855 | | E(DIHE)=2822.864 E(IMPR)=51.636 E(VDW )=1808.491 E(ELEC)=-26968.631 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=83.222 | | 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 | ------------------------------------------------------------------------------- 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= 2.742 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.642 E(NOE)= 20.587 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.742 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.642 E(NOE)= 20.587 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.742 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.642 E(NOE)= 20.587 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.742 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.642 E(NOE)= 20.587 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.917 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.297 E(NOE)= 4.414 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.955 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.245 E(NOE)= 3.005 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.233 E(NOE)= 2.711 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.217 E(NOE)= 2.360 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.463 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.293 E(NOE)= 4.298 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.311 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.231 E(NOE)= 2.679 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.742 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.642 E(NOE)= 20.587 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.357 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.257 E(NOE)= 3.299 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 12 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB2 R= 2.916 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.987 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.918 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.118 E(NOE)= 0.695 ========== 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)= 0.669 ========== spectrum 1 restraint 27 ========== set-i-atoms 77 THR HA set-j-atoms 77 THR HB R= 2.917 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.297 E(NOE)= 4.414 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.955 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.245 E(NOE)= 3.005 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.252 ========== 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)= 1.693 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.233 E(NOE)= 2.711 ========== 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)= 0.880 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.481 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.181 E(NOE)= 1.642 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.217 E(NOE)= 2.360 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.920 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.160 E(NOE)= 1.287 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.463 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.293 E(NOE)= 4.298 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.918 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.148 E(NOE)= 1.097 ========== spectrum 1 restraint 286 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HG1 R= 3.939 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.149 E(NOE)= 1.110 ========== spectrum 1 restraint 316 ========== set-i-atoms 19 ILE HN set-j-atoms 73 LEU HG R= 3.662 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.112 E(NOE)= 0.625 ========== spectrum 1 restraint 347 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG1 R= 4.211 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.111 E(NOE)= 0.613 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.670 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.607 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.137 E(NOE)= 0.942 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.493 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.133 E(NOE)= 0.879 ========== 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)= 0.758 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.430 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.130 E(NOE)= 0.845 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.568 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.118 E(NOE)= 0.700 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.614 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.134 E(NOE)= 0.902 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.359 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.149 E(NOE)= 1.110 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.530 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.110 E(NOE)= 0.601 ========== spectrum 1 restraint 781 ========== set-i-atoms 79 GLU HB2 set-j-atoms 80 LEU HN R= 3.227 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.147 E(NOE)= 1.083 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.887 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.127 E(NOE)= 0.806 ========== 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)= 2.679 ========== spectrum 1 restraint 808 ========== set-i-atoms 116 GLN HN set-j-atoms 116 GLN HG2 R= 4.242 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.142 E(NOE)= 1.009 ========== spectrum 1 restraint 1146 ========== set-i-atoms 38 LYS HG1 set-j-atoms 100 GLU HG1 R= 5.320 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.180 E(NOE)= 1.621 ========== spectrum 1 restraint 1363 ========== set-i-atoms 98 LEU HN set-j-atoms 103 ILE HG11 103 ILE HG12 R= 6.366 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.146 E(NOE)= 1.065 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.742 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.642 E(NOE)= 20.587 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.357 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.257 E(NOE)= 3.299 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.277 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.177 E(NOE)= 1.564 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 38 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 38 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 38.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.336721E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.638 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.637822 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 31 N | 31 CA ) 1.406 1.458 -0.052 0.677 250.000 ( 39 N | 39 CA ) 1.407 1.458 -0.051 0.643 250.000 ( 39 C | 40 N ) 1.261 1.329 -0.068 1.149 250.000 ( 72 C | 73 N ) 1.275 1.329 -0.054 0.723 250.000 ( 74 C | 75 N ) 1.276 1.329 -0.053 0.704 250.000 ( 80 N | 80 CA ) 1.407 1.458 -0.051 0.644 250.000 ( 95 N | 95 CA ) 1.404 1.458 -0.054 0.723 250.000 ( 97 N | 97 CA ) 1.393 1.458 -0.065 1.055 250.000 ( 96 C | 97 N ) 1.278 1.329 -0.051 0.639 250.000 ( 98 N | 98 CA ) 1.389 1.458 -0.069 1.202 250.000 ( 97 C | 98 N ) 1.269 1.329 -0.060 0.895 250.000 ( 99 CA | 99 C ) 1.470 1.525 -0.055 0.754 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 12 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188668E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 12.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 1 HT1 | 1 N | 1 CA ) 114.892 109.469 5.423 0.448 50.000 ( 30 HN | 30 N | 30 CA ) 114.045 119.237 -5.191 0.410 50.000 ( 30 CB | 30 CG | 30 HG1 ) 103.698 108.724 -5.025 0.385 50.000 ( 31 HN | 31 N | 31 CA ) 113.477 119.237 -5.759 0.505 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.103 109.283 -6.181 0.582 50.000 ( 30 C | 31 N | 31 HN ) 125.287 119.249 6.038 0.555 50.000 ( 37 CB | 37 OG | 37 HG ) 103.722 109.497 -5.775 0.508 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.135 108.693 5.442 0.451 50.000 ( 40 N | 40 CA | 40 HA ) 101.728 108.051 -6.323 0.609 50.000 ( 40 HA | 40 CA | 40 C ) 114.996 108.991 6.004 0.549 50.000 ( 46 CA | 46 CB | 46 HB ) 100.394 108.278 -7.884 0.947 50.000 ( 77 CA | 77 CB | 77 HB ) 102.625 108.278 -5.653 0.487 50.000 ( 98 CA | 98 CB | 98 HB1 ) 102.630 109.283 -6.654 0.674 50.000 ( 100 N | 100 CA | 100 HA ) 97.706 108.051 -10.344 1.630 50.000 ( 100 HA | 100 CA | 100 C ) 117.047 108.991 8.055 0.988 50.000 ( 112 HN | 112 N | 112 CA ) 113.880 119.237 -5.357 0.437 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.470 109.283 -6.814 0.707 50.000 ( 123 HN | 123 N | 123 CA ) 111.329 119.237 -7.908 0.952 50.000 ( 123 CA | 123 CB | 123 HB2 ) 104.083 109.283 -5.201 0.412 50.000 ( 122 C | 123 N | 123 HN ) 125.992 119.249 6.743 0.693 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.051 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05110 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 174.591 180.000 5.409 0.891 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.326 180.000 5.674 0.981 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -174.518 180.000 -5.482 0.915 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.483 180.000 5.517 0.927 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.733 180.000 -7.267 1.609 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 172.381 180.000 7.619 1.768 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.005 180.000 -5.995 1.095 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -173.599 180.000 -6.401 1.248 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.492 180.000 5.508 0.924 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.745 180.000 -6.255 1.192 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 173.302 180.000 6.698 1.367 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.890 180.000 -6.110 1.137 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.111 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11074 (real) X-PLOR> evaluate ($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 $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($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 5758 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5758 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 207151 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4316.099 grad(E)=2.644 E(BOND)=65.810 E(ANGL)=176.933 | | E(DIHE)=564.573 E(IMPR)=51.636 E(VDW )=-543.721 E(ELEC)=-4719.136 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=83.222 | | 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 | ------------------------------------------------------------------------------- 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 5758 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_17.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= 5758 current= 0 HEAP: maximum use= 2711664 current use= 822672 X-PLOR: total CPU time= 3313.1599 s X-PLOR: entry time at 16:32:47 10-Sep-04 X-PLOR: exit time at 17:28:02 10-Sep-04