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 16:32:01 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.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_8.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -329.135 COOR>REMARK E-NOE_restraints: 49.4543 COOR>REMARK E-CDIH_restraints: 3.32417 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.595696E-02 COOR>REMARK RMS-CDIH_restraints: 0.54308 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 0 1 3 25 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:10-Sep-04 16:22:53 created by user: COOR>ATOM 1 HA MET 1 1.774 -0.859 -1.826 1.00 0.00 COOR>ATOM 2 CB MET 1 1.755 1.273 -2.032 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 21:03:20 $ X-PLOR>!$RCSfile: waterrefine8.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.643000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.990000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.291000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -65.522000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.483000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.071000 X-PLOR>evaluate ($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= 1966(MAXA= 36000) NBOND= 1988(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 130(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2614(MAXA= 36000) NBOND= 2420(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2023(MAXA= 36000) NBOND= 2026(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 149(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2671(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2023(MAXA= 36000) NBOND= 2026(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 149(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2671(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2023(MAXA= 36000) NBOND= 2026(MAXB= 36000) NTHETA= 3627(MAXT= 36000) NGRP= 149(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2671(MAXA= 36000) NBOND= 2458(MAXB= 36000) NTHETA= 3843(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2026(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 150(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2674(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2026(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 150(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2674(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2026(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 150(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2674(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2026(MAXA= 36000) NBOND= 2028(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 150(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2674(MAXA= 36000) NBOND= 2460(MAXB= 36000) NTHETA= 3844(MAXT= 36000) NGRP= 366(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2077(MAXA= 36000) NBOND= 2062(MAXB= 36000) NTHETA= 3645(MAXT= 36000) NGRP= 167(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2197(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2845(MAXA= 36000) NBOND= 2574(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2197(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2845(MAXA= 36000) NBOND= 2574(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2197(MAXA= 36000) NBOND= 2142(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 207(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2845(MAXA= 36000) NBOND= 2574(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 423(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2275(MAXA= 36000) NBOND= 2194(MAXB= 36000) NTHETA= 3711(MAXT= 36000) NGRP= 233(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2923(MAXA= 36000) NBOND= 2626(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2365(MAXA= 36000) NBOND= 2254(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 263(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3013(MAXA= 36000) NBOND= 2686(MAXB= 36000) NTHETA= 3957(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2365(MAXA= 36000) NBOND= 2254(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 263(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3013(MAXA= 36000) NBOND= 2686(MAXB= 36000) NTHETA= 3957(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2365(MAXA= 36000) NBOND= 2254(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 263(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3013(MAXA= 36000) NBOND= 2686(MAXB= 36000) NTHETA= 3957(MAXT= 36000) NGRP= 479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2386(MAXA= 36000) NBOND= 2268(MAXB= 36000) NTHETA= 3748(MAXT= 36000) NGRP= 270(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3034(MAXA= 36000) NBOND= 2700(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 486(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2554(MAXA= 36000) NBOND= 2380(MAXB= 36000) NTHETA= 3804(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3202(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 4020(MAXT= 36000) NGRP= 542(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2617(MAXA= 36000) NBOND= 2422(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3265(MAXA= 36000) NBOND= 2854(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 563(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2617(MAXA= 36000) NBOND= 2422(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3265(MAXA= 36000) NBOND= 2854(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 563(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2800(MAXA= 36000) NBOND= 2544(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 408(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 2976(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 624(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2944(MAXA= 36000) NBOND= 2640(MAXB= 36000) NTHETA= 3934(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3592(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 4150(MAXT= 36000) NGRP= 672(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3100(MAXA= 36000) NBOND= 2744(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3176(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3100(MAXA= 36000) NBOND= 2744(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3176(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3211(MAXA= 36000) NBOND= 2818(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 545(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3859(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 4239(MAXT= 36000) NGRP= 761(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 2980(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4102(MAXA= 36000) NBOND= 3412(MAXB= 36000) NTHETA= 4320(MAXT= 36000) NGRP= 842(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3565(MAXA= 36000) NBOND= 3054(MAXB= 36000) NTHETA= 4141(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4213(MAXA= 36000) NBOND= 3486(MAXB= 36000) NTHETA= 4357(MAXT= 36000) NGRP= 879(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3565(MAXA= 36000) NBOND= 3054(MAXB= 36000) NTHETA= 4141(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4213(MAXA= 36000) NBOND= 3486(MAXB= 36000) NTHETA= 4357(MAXT= 36000) NGRP= 879(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3643(MAXA= 36000) NBOND= 3106(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 689(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 4383(MAXT= 36000) NGRP= 905(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 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= 3982(MAXA= 36000) NBOND= 3332(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4630(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3982(MAXA= 36000) NBOND= 3332(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 802(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4630(MAXA= 36000) NBOND= 3764(MAXB= 36000) NTHETA= 4496(MAXT= 36000) NGRP= 1018(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4006(MAXA= 36000) NBOND= 3348(MAXB= 36000) NTHETA= 4288(MAXT= 36000) NGRP= 810(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4654(MAXA= 36000) NBOND= 3780(MAXB= 36000) NTHETA= 4504(MAXT= 36000) NGRP= 1026(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4081(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4729(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4529(MAXT= 36000) NGRP= 1051(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4081(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4729(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4529(MAXT= 36000) NGRP= 1051(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4081(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 835(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4729(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4529(MAXT= 36000) NGRP= 1051(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4096(MAXA= 36000) NBOND= 3408(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 840(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4744(MAXA= 36000) NBOND= 3840(MAXB= 36000) NTHETA= 4534(MAXT= 36000) NGRP= 1056(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3546(MAXB= 36000) NTHETA= 4387(MAXT= 36000) NGRP= 909(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4951(MAXA= 36000) NBOND= 3978(MAXB= 36000) NTHETA= 4603(MAXT= 36000) NGRP= 1125(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 4420(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5050(MAXA= 36000) NBOND= 4044(MAXB= 36000) NTHETA= 4636(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3612(MAXB= 36000) NTHETA= 4420(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5050(MAXA= 36000) NBOND= 4044(MAXB= 36000) NTHETA= 4636(MAXT= 36000) NGRP= 1158(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4606(MAXA= 36000) NBOND= 3748(MAXB= 36000) NTHETA= 4488(MAXT= 36000) NGRP= 1010(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5254(MAXA= 36000) NBOND= 4180(MAXB= 36000) NTHETA= 4704(MAXT= 36000) NGRP= 1226(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4639(MAXA= 36000) NBOND= 3770(MAXB= 36000) NTHETA= 4499(MAXT= 36000) NGRP= 1021(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4202(MAXB= 36000) NTHETA= 4715(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4843(MAXA= 36000) NBOND= 3906(MAXB= 36000) NTHETA= 4567(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5491(MAXA= 36000) NBOND= 4338(MAXB= 36000) NTHETA= 4783(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4843(MAXA= 36000) NBOND= 3906(MAXB= 36000) NTHETA= 4567(MAXT= 36000) NGRP= 1089(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5491(MAXA= 36000) NBOND= 4338(MAXB= 36000) NTHETA= 4783(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4969(MAXA= 36000) NBOND= 3990(MAXB= 36000) NTHETA= 4609(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5617(MAXA= 36000) NBOND= 4422(MAXB= 36000) NTHETA= 4825(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5182(MAXA= 36000) NBOND= 4132(MAXB= 36000) NTHETA= 4680(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5830(MAXA= 36000) NBOND= 4564(MAXB= 36000) NTHETA= 4896(MAXT= 36000) NGRP= 1418(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5365(MAXA= 36000) NBOND= 4254(MAXB= 36000) NTHETA= 4741(MAXT= 36000) NGRP= 1263(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5365(MAXA= 36000) NBOND= 4254(MAXB= 36000) NTHETA= 4741(MAXT= 36000) NGRP= 1263(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5365(MAXA= 36000) NBOND= 4254(MAXB= 36000) NTHETA= 4741(MAXT= 36000) NGRP= 1263(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6013(MAXA= 36000) NBOND= 4686(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1479(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 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= 5419(MAXA= 36000) NBOND= 4290(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6067(MAXA= 36000) NBOND= 4722(MAXB= 36000) NTHETA= 4975(MAXT= 36000) NGRP= 1497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5419(MAXA= 36000) NBOND= 4290(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6067(MAXA= 36000) NBOND= 4722(MAXB= 36000) NTHETA= 4975(MAXT= 36000) NGRP= 1497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5419(MAXA= 36000) NBOND= 4290(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6067(MAXA= 36000) NBOND= 4722(MAXB= 36000) NTHETA= 4975(MAXT= 36000) NGRP= 1497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5419(MAXA= 36000) NBOND= 4290(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6067(MAXA= 36000) NBOND= 4722(MAXB= 36000) NTHETA= 4975(MAXT= 36000) NGRP= 1497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5419(MAXA= 36000) NBOND= 4290(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6067(MAXA= 36000) NBOND= 4722(MAXB= 36000) NTHETA= 4975(MAXT= 36000) NGRP= 1497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5419(MAXA= 36000) NBOND= 4290(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6067(MAXA= 36000) NBOND= 4722(MAXB= 36000) NTHETA= 4975(MAXT= 36000) NGRP= 1497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5419(MAXA= 36000) NBOND= 4290(MAXB= 36000) NTHETA= 4759(MAXT= 36000) NGRP= 1281(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6067(MAXA= 36000) NBOND= 4722(MAXB= 36000) NTHETA= 4975(MAXT= 36000) NGRP= 1497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5452(MAXA= 36000) NBOND= 4312(MAXB= 36000) NTHETA= 4770(MAXT= 36000) NGRP= 1292(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6100(MAXA= 36000) NBOND= 4744(MAXB= 36000) NTHETA= 4986(MAXT= 36000) NGRP= 1508(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5461(MAXA= 36000) NBOND= 4318(MAXB= 36000) NTHETA= 4773(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6109(MAXA= 36000) NBOND= 4750(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1511(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5461(MAXA= 36000) NBOND= 4318(MAXB= 36000) NTHETA= 4773(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6109(MAXA= 36000) NBOND= 4750(MAXB= 36000) NTHETA= 4989(MAXT= 36000) NGRP= 1511(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4332(MAXB= 36000) NTHETA= 4780(MAXT= 36000) NGRP= 1302(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6130(MAXA= 36000) NBOND= 4764(MAXB= 36000) NTHETA= 4996(MAXT= 36000) NGRP= 1518(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5632(MAXA= 36000) NBOND= 4432(MAXB= 36000) NTHETA= 4830(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6280(MAXA= 36000) NBOND= 4864(MAXB= 36000) NTHETA= 5046(MAXT= 36000) NGRP= 1568(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5743(MAXA= 36000) NBOND= 4506(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6391(MAXA= 36000) NBOND= 4938(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1605(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5743(MAXA= 36000) NBOND= 4506(MAXB= 36000) NTHETA= 4867(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6391(MAXA= 36000) NBOND= 4938(MAXB= 36000) NTHETA= 5083(MAXT= 36000) NGRP= 1605(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5773(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 4877(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6421(MAXA= 36000) NBOND= 4958(MAXB= 36000) NTHETA= 5093(MAXT= 36000) NGRP= 1615(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5896(MAXA= 36000) NBOND= 4608(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1440(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6544(MAXA= 36000) NBOND= 5040(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1656(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6562(MAXA= 36000) NBOND= 5052(MAXB= 36000) NTHETA= 5140(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5914(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 4924(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 3 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 6 atoms have been selected out of 5914 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 5914 SELRPN: 2 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 5914 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5914 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5914 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5914 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3954 atoms have been selected out of 5914 SELRPN: 3954 atoms have been selected out of 5914 SELRPN: 3954 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5914 SELRPN: 1960 atoms have been selected out of 5914 SELRPN: 1960 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 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 5914 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11862 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14992 exclusions, 5043 interactions(1-4) and 9949 GB exclusions NBONDS: found 562472 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9540.760 grad(E)=115.507 E(BOND)=144.600 E(ANGL)=84.049 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2875.974 E(ELEC)=-13605.747 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9630.757 grad(E)=115.379 E(BOND)=148.679 E(ANGL)=89.875 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2866.456 E(ELEC)=-13696.133 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-9791.773 grad(E)=115.311 E(BOND)=248.984 E(ANGL)=229.826 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2829.925 E(ELEC)=-14060.874 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9977.071 grad(E)=115.206 E(BOND)=389.977 E(ANGL)=143.528 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2802.749 E(ELEC)=-14273.689 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10052.322 grad(E)=115.237 E(BOND)=638.695 E(ANGL)=93.768 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2774.277 E(ELEC)=-14519.428 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10307.263 grad(E)=115.202 E(BOND)=681.440 E(ANGL)=96.885 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2771.836 E(ELEC)=-14817.790 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-10477.394 grad(E)=115.370 E(BOND)=1020.351 E(ANGL)=123.531 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2784.789 E(ELEC)=-15366.431 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10872.431 grad(E)=115.675 E(BOND)=873.410 E(ANGL)=195.427 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2831.417 E(ELEC)=-15733.050 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10874.389 grad(E)=115.607 E(BOND)=873.005 E(ANGL)=175.513 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2826.248 E(ELEC)=-15709.520 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11334.712 grad(E)=115.374 E(BOND)=814.518 E(ANGL)=153.983 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2861.215 E(ELEC)=-16124.793 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11335.125 grad(E)=115.389 E(BOND)=817.319 E(ANGL)=161.218 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2863.302 E(ELEC)=-16137.330 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11508.274 grad(E)=115.282 E(BOND)=533.977 E(ANGL)=142.276 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2849.258 E(ELEC)=-15994.150 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11518.821 grad(E)=115.208 E(BOND)=572.404 E(ANGL)=119.117 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2851.414 E(ELEC)=-16022.121 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11599.318 grad(E)=115.163 E(BOND)=475.221 E(ANGL)=98.225 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2850.881 E(ELEC)=-15984.010 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-11614.466 grad(E)=115.195 E(BOND)=428.848 E(ANGL)=104.187 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2850.968 E(ELEC)=-15958.834 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11685.684 grad(E)=115.214 E(BOND)=356.782 E(ANGL)=183.308 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2838.188 E(ELEC)=-16024.327 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11686.883 grad(E)=115.194 E(BOND)=363.156 E(ANGL)=166.991 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2839.464 E(ELEC)=-16016.860 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11798.647 grad(E)=115.180 E(BOND)=317.861 E(ANGL)=161.203 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2831.826 E(ELEC)=-16069.902 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-11897.436 grad(E)=115.276 E(BOND)=337.323 E(ANGL)=161.864 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2825.898 E(ELEC)=-16182.886 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12125.531 grad(E)=115.316 E(BOND)=477.977 E(ANGL)=135.663 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2797.313 E(ELEC)=-16496.849 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12127.331 grad(E)=115.345 E(BOND)=500.050 E(ANGL)=143.426 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2796.015 E(ELEC)=-16527.188 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12241.386 grad(E)=115.275 E(BOND)=852.348 E(ANGL)=134.732 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2756.141 E(ELEC)=-16944.973 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-12281.960 grad(E)=115.169 E(BOND)=694.567 E(ANGL)=101.501 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2766.578 E(ELEC)=-16804.971 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12330.757 grad(E)=115.151 E(BOND)=623.713 E(ANGL)=100.264 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2764.146 E(ELEC)=-16779.245 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12366.376 grad(E)=115.184 E(BOND)=537.065 E(ANGL)=108.103 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2760.455 E(ELEC)=-16732.365 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12413.791 grad(E)=115.272 E(BOND)=465.050 E(ANGL)=167.978 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2770.633 E(ELEC)=-16777.817 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-12425.987 grad(E)=115.191 E(BOND)=481.024 E(ANGL)=129.754 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2766.698 E(ELEC)=-16763.829 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562925 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12507.573 grad(E)=115.184 E(BOND)=451.318 E(ANGL)=139.498 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2786.681 E(ELEC)=-16845.435 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-12522.088 grad(E)=115.218 E(BOND)=457.617 E(ANGL)=155.706 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2804.408 E(ELEC)=-16900.185 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12566.416 grad(E)=115.269 E(BOND)=425.181 E(ANGL)=131.007 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2822.365 E(ELEC)=-16905.334 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= -0.0002 ----------------------- | Etotal =-12583.540 grad(E)=115.173 E(BOND)=431.589 E(ANGL)=112.481 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2815.483 E(ELEC)=-16903.459 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-12642.347 grad(E)=115.153 E(BOND)=446.252 E(ANGL)=107.094 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2822.923 E(ELEC)=-16978.982 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-12715.155 grad(E)=115.212 E(BOND)=571.284 E(ANGL)=129.723 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2857.624 E(ELEC)=-17234.152 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-12749.805 grad(E)=115.326 E(BOND)=772.827 E(ANGL)=162.655 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2936.191 E(ELEC)=-17581.845 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-12792.107 grad(E)=115.193 E(BOND)=657.083 E(ANGL)=121.324 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2894.846 E(ELEC)=-17425.726 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12894.960 grad(E)=115.164 E(BOND)=547.221 E(ANGL)=103.132 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2927.368 E(ELEC)=-17433.046 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-12909.927 grad(E)=115.205 E(BOND)=511.183 E(ANGL)=107.647 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2948.271 E(ELEC)=-17437.394 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-12961.347 grad(E)=115.262 E(BOND)=435.382 E(ANGL)=188.187 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2967.483 E(ELEC)=-17512.765 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-12986.496 grad(E)=115.179 E(BOND)=445.202 E(ANGL)=133.876 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2959.547 E(ELEC)=-17485.487 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13042.422 grad(E)=115.184 E(BOND)=415.342 E(ANGL)=144.033 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2953.860 E(ELEC)=-17516.022 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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 | ------------------------------------------------------------------------------- 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 5914 X-PLOR> vector do (refx=x) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17742 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14992 exclusions, 5043 interactions(1-4) and 9949 GB exclusions NBONDS: found 563403 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 =-13042.422 grad(E)=115.184 E(BOND)=415.342 E(ANGL)=144.033 | | E(DIHE)=907.382 E(IMPR)=0.204 E(VDW )=2953.860 E(ELEC)=-17516.022 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=49.454 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13153.569 grad(E)=107.215 E(BOND)=414.623 E(ANGL)=143.884 | | E(DIHE)=907.370 E(IMPR)=0.204 E(VDW )=2843.753 E(ELEC)=-17516.119 | | E(HARM)=0.001 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=49.395 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-13845.178 grad(E)=57.452 E(BOND)=408.970 E(ANGL)=142.656 | | E(DIHE)=907.264 E(IMPR)=23.211 E(VDW )=2136.885 E(ELEC)=-17516.949 | | E(HARM)=0.056 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=49.448 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14446.010 grad(E)=19.739 E(BOND)=401.400 E(ANGL)=140.848 | | E(DIHE)=907.063 E(IMPR)=23.397 E(VDW )=1544.719 E(ELEC)=-17518.414 | | E(HARM)=0.441 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=51.329 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14605.951 grad(E)=12.207 E(BOND)=398.168 E(ANGL)=140.100 | | E(DIHE)=906.926 E(IMPR)=23.545 E(VDW )=1384.946 E(ELEC)=-17519.374 | | E(HARM)=0.969 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=55.615 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14656.702 grad(E)=10.911 E(BOND)=377.696 E(ANGL)=135.969 | | E(DIHE)=906.727 E(IMPR)=23.213 E(VDW )=1360.874 E(ELEC)=-17521.690 | | E(HARM)=1.104 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=56.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-14885.791 grad(E)=4.869 E(BOND)=310.030 E(ANGL)=121.794 | | E(DIHE)=905.067 E(IMPR)=20.797 E(VDW )=1225.091 E(ELEC)=-17541.183 | | E(HARM)=3.054 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=67.222 | | 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= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-14956.797 grad(E)=3.991 E(BOND)=307.438 E(ANGL)=117.754 | | E(DIHE)=904.140 E(IMPR)=19.109 E(VDW )=1186.620 E(ELEC)=-17564.845 | | E(HARM)=3.534 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=67.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-15050.060 grad(E)=6.557 E(BOND)=384.688 E(ANGL)=119.296 | | E(DIHE)=901.417 E(IMPR)=16.455 E(VDW )=1085.334 E(ELEC)=-17636.024 | | E(HARM)=6.317 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=69.733 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-15232.665 grad(E)=4.507 E(BOND)=435.846 E(ANGL)=139.765 | | E(DIHE)=896.808 E(IMPR)=20.733 E(VDW )=944.739 E(ELEC)=-17760.108 | | E(HARM)=14.904 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=68.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-15235.942 grad(E)=5.205 E(BOND)=459.127 E(ANGL)=146.876 | | E(DIHE)=896.126 E(IMPR)=21.758 E(VDW )=926.798 E(ELEC)=-17779.029 | | E(HARM)=16.696 E(CDIH)=6.589 E(NCS )=0.000 E(NOE )=69.117 | | 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 563389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-15369.427 grad(E)=4.315 E(BOND)=447.184 E(ANGL)=161.959 | | E(DIHE)=892.799 E(IMPR)=27.819 E(VDW )=858.414 E(ELEC)=-17847.848 | | E(HARM)=25.720 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=57.294 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15373.265 grad(E)=5.055 E(BOND)=461.109 E(ANGL)=168.353 | | E(DIHE)=892.151 E(IMPR)=29.367 E(VDW )=846.378 E(ELEC)=-17861.622 | | E(HARM)=28.022 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=55.226 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-15489.013 grad(E)=4.668 E(BOND)=390.162 E(ANGL)=185.698 | | E(DIHE)=889.030 E(IMPR)=37.190 E(VDW )=814.654 E(ELEC)=-17892.837 | | E(HARM)=40.156 E(CDIH)=6.728 E(NCS )=0.000 E(NOE )=40.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-15489.690 grad(E)=4.361 E(BOND)=388.971 E(ANGL)=183.351 | | E(DIHE)=889.244 E(IMPR)=36.567 E(VDW )=816.019 E(ELEC)=-17890.656 | | E(HARM)=39.135 E(CDIH)=6.556 E(NCS )=0.000 E(NOE )=41.122 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-15572.480 grad(E)=4.014 E(BOND)=345.792 E(ANGL)=189.783 | | E(DIHE)=887.075 E(IMPR)=39.923 E(VDW )=795.494 E(ELEC)=-17918.912 | | E(HARM)=49.744 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=34.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-15572.909 grad(E)=3.749 E(BOND)=343.892 E(ANGL)=188.782 | | E(DIHE)=887.219 E(IMPR)=39.662 E(VDW )=796.517 E(ELEC)=-17917.034 | | E(HARM)=48.948 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=34.538 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-15641.110 grad(E)=3.407 E(BOND)=325.064 E(ANGL)=175.620 | | E(DIHE)=886.417 E(IMPR)=41.298 E(VDW )=775.754 E(ELEC)=-17939.945 | | E(HARM)=55.423 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=36.990 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-15643.089 grad(E)=3.966 E(BOND)=330.232 E(ANGL)=174.687 | | E(DIHE)=886.252 E(IMPR)=41.747 E(VDW )=772.006 E(ELEC)=-17944.527 | | E(HARM)=56.901 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=37.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-15714.442 grad(E)=3.464 E(BOND)=321.206 E(ANGL)=161.852 | | E(DIHE)=885.023 E(IMPR)=42.738 E(VDW )=756.679 E(ELEC)=-17998.433 | | E(HARM)=65.996 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=48.487 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-15714.471 grad(E)=3.531 E(BOND)=322.033 E(ANGL)=161.852 | | E(DIHE)=884.998 E(IMPR)=42.777 E(VDW )=756.437 E(ELEC)=-17999.543 | | E(HARM)=66.210 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=48.737 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-15784.094 grad(E)=2.862 E(BOND)=329.906 E(ANGL)=152.837 | | E(DIHE)=883.387 E(IMPR)=44.728 E(VDW )=748.006 E(ELEC)=-18075.318 | | E(HARM)=75.277 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=54.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-15787.315 grad(E)=3.479 E(BOND)=342.936 E(ANGL)=153.362 | | E(DIHE)=882.957 E(IMPR)=45.487 E(VDW )=746.295 E(ELEC)=-18095.506 | | E(HARM)=78.027 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=55.615 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-15835.981 grad(E)=4.468 E(BOND)=394.680 E(ANGL)=148.945 | | E(DIHE)=880.765 E(IMPR)=47.477 E(VDW )=747.353 E(ELEC)=-18202.162 | | E(HARM)=91.631 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=51.165 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-15841.161 grad(E)=3.344 E(BOND)=369.115 E(ANGL)=147.812 | | E(DIHE)=881.281 E(IMPR)=46.828 E(VDW )=746.732 E(ELEC)=-18176.870 | | E(HARM)=88.086 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=52.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-15896.130 grad(E)=2.968 E(BOND)=392.754 E(ANGL)=143.878 | | E(DIHE)=879.686 E(IMPR)=48.796 E(VDW )=752.581 E(ELEC)=-18263.341 | | E(HARM)=99.187 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=46.755 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-15896.640 grad(E)=3.250 E(BOND)=399.239 E(ANGL)=144.216 | | E(DIHE)=879.523 E(IMPR)=49.048 E(VDW )=753.527 E(ELEC)=-18272.538 | | E(HARM)=100.486 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=46.247 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-15958.503 grad(E)=3.068 E(BOND)=400.642 E(ANGL)=142.005 | | E(DIHE)=877.781 E(IMPR)=50.344 E(VDW )=761.904 E(ELEC)=-18350.195 | | E(HARM)=114.143 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=41.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15961.267 grad(E)=3.718 E(BOND)=410.238 E(ANGL)=143.583 | | E(DIHE)=877.377 E(IMPR)=50.802 E(VDW )=765.052 E(ELEC)=-18370.511 | | E(HARM)=118.100 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=39.838 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-16026.581 grad(E)=3.669 E(BOND)=391.645 E(ANGL)=151.978 | | E(DIHE)=875.441 E(IMPR)=51.274 E(VDW )=761.986 E(ELEC)=-18440.814 | | E(HARM)=138.158 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=39.849 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-16026.593 grad(E)=3.715 E(BOND)=392.048 E(ANGL)=152.228 | | E(DIHE)=875.418 E(IMPR)=51.290 E(VDW )=761.972 E(ELEC)=-18441.768 | | E(HARM)=138.455 E(CDIH)=3.909 E(NCS )=0.000 E(NOE )=39.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-16087.079 grad(E)=3.261 E(BOND)=355.010 E(ANGL)=168.390 | | E(DIHE)=873.744 E(IMPR)=51.516 E(VDW )=755.262 E(ELEC)=-18503.244 | | E(HARM)=160.604 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=48.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-16087.300 grad(E)=3.088 E(BOND)=354.429 E(ANGL)=166.916 | | E(DIHE)=873.832 E(IMPR)=51.468 E(VDW )=755.439 E(ELEC)=-18499.735 | | E(HARM)=159.240 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=48.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-16126.247 grad(E)=2.912 E(BOND)=330.448 E(ANGL)=168.998 | | E(DIHE)=872.899 E(IMPR)=50.597 E(VDW )=763.386 E(ELEC)=-18537.286 | | E(HARM)=171.132 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=51.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-16126.259 grad(E)=2.954 E(BOND)=330.569 E(ANGL)=169.111 | | E(DIHE)=872.883 E(IMPR)=50.587 E(VDW )=763.540 E(ELEC)=-18537.942 | | E(HARM)=171.353 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=51.503 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-16164.927 grad(E)=2.917 E(BOND)=329.661 E(ANGL)=160.355 | | E(DIHE)=872.112 E(IMPR)=50.152 E(VDW )=778.739 E(ELEC)=-18586.786 | | E(HARM)=180.008 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=48.563 | | 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 =-16165.316 grad(E)=3.174 E(BOND)=332.570 E(ANGL)=159.970 | | E(DIHE)=872.033 E(IMPR)=50.139 E(VDW )=780.514 E(ELEC)=-18592.217 | | E(HARM)=181.054 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=48.271 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-16214.293 grad(E)=2.442 E(BOND)=344.664 E(ANGL)=153.687 | | E(DIHE)=871.235 E(IMPR)=49.107 E(VDW )=795.997 E(ELEC)=-18666.520 | | E(HARM)=190.012 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=44.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16217.498 grad(E)=2.966 E(BOND)=357.622 E(ANGL)=154.258 | | E(DIHE)=871.012 E(IMPR)=48.928 E(VDW )=801.708 E(ELEC)=-18691.181 | | E(HARM)=193.349 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=43.872 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-16248.154 grad(E)=3.363 E(BOND)=386.474 E(ANGL)=152.995 | | E(DIHE)=870.100 E(IMPR)=47.971 E(VDW )=820.077 E(ELEC)=-18775.138 | | E(HARM)=203.309 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=43.335 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16451.463 grad(E)=3.496 E(BOND)=386.474 E(ANGL)=152.995 | | E(DIHE)=870.100 E(IMPR)=47.971 E(VDW )=820.077 E(ELEC)=-18775.138 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=43.335 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16460.682 grad(E)=2.971 E(BOND)=380.426 E(ANGL)=152.426 | | E(DIHE)=870.028 E(IMPR)=48.022 E(VDW )=818.302 E(ELEC)=-18776.156 | | E(HARM)=0.003 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=43.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16483.455 grad(E)=2.313 E(BOND)=371.264 E(ANGL)=151.581 | | E(DIHE)=869.642 E(IMPR)=48.332 E(VDW )=809.352 E(ELEC)=-18781.651 | | E(HARM)=0.139 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=45.785 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16505.890 grad(E)=1.750 E(BOND)=365.817 E(ANGL)=151.029 | | E(DIHE)=869.068 E(IMPR)=49.077 E(VDW )=797.930 E(ELEC)=-18789.397 | | E(HARM)=0.322 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=48.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16518.811 grad(E)=2.678 E(BOND)=371.103 E(ANGL)=153.678 | | E(DIHE)=868.239 E(IMPR)=50.381 E(VDW )=782.698 E(ELEC)=-18801.155 | | E(HARM)=0.905 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=52.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16554.048 grad(E)=2.558 E(BOND)=369.579 E(ANGL)=165.558 | | E(DIHE)=866.735 E(IMPR)=53.155 E(VDW )=757.711 E(ELEC)=-18830.168 | | E(HARM)=2.895 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=56.462 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16554.048 grad(E)=2.558 E(BOND)=369.581 E(ANGL)=165.561 | | E(DIHE)=866.735 E(IMPR)=53.156 E(VDW )=757.708 E(ELEC)=-18830.172 | | E(HARM)=2.895 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=56.462 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-16586.171 grad(E)=2.399 E(BOND)=372.016 E(ANGL)=184.653 | | E(DIHE)=865.349 E(IMPR)=57.139 E(VDW )=741.146 E(ELEC)=-18868.728 | | E(HARM)=6.082 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=51.744 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16586.171 grad(E)=2.402 E(BOND)=372.053 E(ANGL)=184.693 | | E(DIHE)=865.347 E(IMPR)=57.146 E(VDW )=741.123 E(ELEC)=-18868.789 | | E(HARM)=6.088 E(CDIH)=4.429 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-16618.654 grad(E)=2.180 E(BOND)=374.863 E(ANGL)=198.354 | | E(DIHE)=864.212 E(IMPR)=60.986 E(VDW )=735.451 E(ELEC)=-18909.175 | | E(HARM)=10.166 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=43.121 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16619.362 grad(E)=2.516 E(BOND)=378.422 E(ANGL)=201.440 | | E(DIHE)=864.026 E(IMPR)=61.722 E(VDW )=734.992 E(ELEC)=-18916.098 | | E(HARM)=11.017 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=41.752 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16647.347 grad(E)=2.755 E(BOND)=383.035 E(ANGL)=212.052 | | E(DIHE)=862.883 E(IMPR)=66.615 E(VDW )=737.768 E(ELEC)=-18965.175 | | E(HARM)=17.841 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=34.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-16648.048 grad(E)=2.366 E(BOND)=379.463 E(ANGL)=209.914 | | E(DIHE)=863.033 E(IMPR)=65.902 E(VDW )=736.977 E(ELEC)=-18958.548 | | E(HARM)=16.785 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=35.829 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-16678.664 grad(E)=2.024 E(BOND)=376.766 E(ANGL)=215.477 | | E(DIHE)=861.862 E(IMPR)=69.069 E(VDW )=733.577 E(ELEC)=-18997.020 | | E(HARM)=22.986 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=36.260 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-16680.069 grad(E)=2.484 E(BOND)=380.784 E(ANGL)=218.243 | | E(DIHE)=861.562 E(IMPR)=69.973 E(VDW )=732.904 E(ELEC)=-19007.285 | | E(HARM)=24.876 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=36.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16714.315 grad(E)=2.266 E(BOND)=380.337 E(ANGL)=225.967 | | E(DIHE)=860.139 E(IMPR)=72.738 E(VDW )=725.004 E(ELEC)=-19060.879 | | E(HARM)=34.785 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=44.298 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-16714.506 grad(E)=2.441 E(BOND)=381.903 E(ANGL)=227.115 | | E(DIHE)=860.032 E(IMPR)=72.980 E(VDW )=724.584 E(ELEC)=-19065.223 | | E(HARM)=35.692 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=44.987 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16742.502 grad(E)=2.971 E(BOND)=387.905 E(ANGL)=236.243 | | E(DIHE)=858.719 E(IMPR)=74.978 E(VDW )=724.244 E(ELEC)=-19130.505 | | E(HARM)=48.039 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=53.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-16743.264 grad(E)=2.529 E(BOND)=383.617 E(ANGL)=234.269 | | E(DIHE)=858.892 E(IMPR)=74.676 E(VDW )=724.103 E(ELEC)=-19121.305 | | E(HARM)=46.141 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=52.496 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16784.173 grad(E)=2.167 E(BOND)=384.364 E(ANGL)=234.941 | | E(DIHE)=858.122 E(IMPR)=74.318 E(VDW )=729.176 E(ELEC)=-19180.388 | | E(HARM)=57.854 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=54.624 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-16792.958 grad(E)=3.246 E(BOND)=399.649 E(ANGL)=239.039 | | E(DIHE)=857.615 E(IMPR)=74.223 E(VDW )=733.452 E(ELEC)=-19223.682 | | E(HARM)=67.641 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=56.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-16851.900 grad(E)=3.031 E(BOND)=405.193 E(ANGL)=240.211 | | E(DIHE)=856.425 E(IMPR)=73.334 E(VDW )=748.787 E(ELEC)=-19327.688 | | E(HARM)=94.629 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=53.995 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16854.010 grad(E)=3.639 E(BOND)=414.684 E(ANGL)=242.187 | | E(DIHE)=856.167 E(IMPR)=73.245 E(VDW )=752.762 E(ELEC)=-19351.895 | | E(HARM)=101.716 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=53.579 | | 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 564483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-16921.438 grad(E)=2.947 E(BOND)=410.685 E(ANGL)=245.415 | | E(DIHE)=854.136 E(IMPR)=72.959 E(VDW )=781.761 E(ELEC)=-19481.774 | | E(HARM)=144.475 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=47.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-16922.128 grad(E)=3.236 E(BOND)=415.050 E(ANGL)=246.787 | | E(DIHE)=853.913 E(IMPR)=72.998 E(VDW )=785.455 E(ELEC)=-19496.606 | | E(HARM)=149.887 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=46.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-16971.378 grad(E)=3.119 E(BOND)=409.892 E(ANGL)=247.038 | | E(DIHE)=852.008 E(IMPR)=73.169 E(VDW )=813.133 E(ELEC)=-19604.501 | | E(HARM)=192.120 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=42.915 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-16971.602 grad(E)=2.924 E(BOND)=407.718 E(ANGL)=246.552 | | E(DIHE)=852.125 E(IMPR)=73.133 E(VDW )=811.251 E(ELEC)=-19597.622 | | E(HARM)=189.252 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=43.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-17009.241 grad(E)=2.787 E(BOND)=409.744 E(ANGL)=249.619 | | E(DIHE)=850.377 E(IMPR)=73.876 E(VDW )=821.976 E(ELEC)=-19684.469 | | E(HARM)=223.266 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=44.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17009.337 grad(E)=2.658 E(BOND)=408.277 E(ANGL)=249.149 | | E(DIHE)=850.458 E(IMPR)=73.828 E(VDW )=821.395 E(ELEC)=-19680.267 | | E(HARM)=221.542 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=44.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17038.872 grad(E)=2.202 E(BOND)=407.793 E(ANGL)=253.525 | | E(DIHE)=848.835 E(IMPR)=74.812 E(VDW )=824.794 E(ELEC)=-19747.908 | | E(HARM)=248.844 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=48.160 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-17038.884 grad(E)=2.163 E(BOND)=407.379 E(ANGL)=253.327 | | E(DIHE)=848.865 E(IMPR)=74.788 E(VDW )=824.702 E(ELEC)=-19746.553 | | E(HARM)=248.276 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=48.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17061.582 grad(E)=1.987 E(BOND)=400.539 E(ANGL)=253.202 | | E(DIHE)=847.742 E(IMPR)=75.990 E(VDW )=828.355 E(ELEC)=-19784.882 | | E(HARM)=264.618 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=49.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-17062.526 grad(E)=2.368 E(BOND)=402.245 E(ANGL)=253.989 | | E(DIHE)=847.479 E(IMPR)=76.338 E(VDW )=829.386 E(ELEC)=-19794.491 | | E(HARM)=268.858 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=50.431 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-17086.238 grad(E)=2.256 E(BOND)=395.791 E(ANGL)=256.737 | | E(DIHE)=846.227 E(IMPR)=78.382 E(VDW )=836.870 E(ELEC)=-19844.305 | | E(HARM)=289.282 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=50.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17086.239 grad(E)=2.265 E(BOND)=395.836 E(ANGL)=256.768 | | E(DIHE)=846.222 E(IMPR)=78.393 E(VDW )=836.905 E(ELEC)=-19844.526 | | E(HARM)=289.376 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=50.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17109.795 grad(E)=2.081 E(BOND)=391.435 E(ANGL)=258.781 | | E(DIHE)=845.099 E(IMPR)=80.317 E(VDW )=844.880 E(ELEC)=-19890.342 | | E(HARM)=306.934 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=49.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-17110.147 grad(E)=2.293 E(BOND)=392.857 E(ANGL)=259.561 | | E(DIHE)=844.949 E(IMPR)=80.625 E(VDW )=846.049 E(ELEC)=-19896.683 | | E(HARM)=309.459 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=49.025 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-17133.954 grad(E)=2.257 E(BOND)=400.349 E(ANGL)=262.730 | | E(DIHE)=843.770 E(IMPR)=82.706 E(VDW )=852.910 E(ELEC)=-19953.187 | | E(HARM)=328.413 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=45.474 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-17133.964 grad(E)=2.294 E(BOND)=400.838 E(ANGL)=262.896 | | E(DIHE)=843.746 E(IMPR)=82.757 E(VDW )=853.072 E(ELEC)=-19954.384 | | E(HARM)=328.831 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=45.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17153.707 grad(E)=2.311 E(BOND)=412.231 E(ANGL)=263.645 | | E(DIHE)=842.938 E(IMPR)=83.337 E(VDW )=859.062 E(ELEC)=-20000.781 | | E(HARM)=341.538 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=41.891 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90311 -37.28498 6.74881 velocity [A/ps] : 0.00661 -0.00884 0.00516 ang. mom. [amu A/ps] : 75859.64334 -84619.85944-269366.90988 kin. ener. [Kcal/mol] : 0.05243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90311 -37.28498 6.74881 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15738.858 E(kin)=1756.388 temperature=99.634 | | Etotal =-17495.245 grad(E)=2.356 E(BOND)=412.231 E(ANGL)=263.645 | | E(DIHE)=842.938 E(IMPR)=83.337 E(VDW )=859.062 E(ELEC)=-20000.781 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=41.891 | | 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 565170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14153.223 E(kin)=1564.692 temperature=88.760 | | Etotal =-15717.915 grad(E)=16.227 E(BOND)=959.504 E(ANGL)=619.886 | | E(DIHE)=846.631 E(IMPR)=99.426 E(VDW )=843.598 E(ELEC)=-19723.861 | | E(HARM)=576.888 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=53.970 | | 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)=-14745.304 E(kin)=1506.908 temperature=85.482 | | Etotal =-16252.212 grad(E)=13.448 E(BOND)=748.895 E(ANGL)=517.880 | | E(DIHE)=843.850 E(IMPR)=92.038 E(VDW )=894.728 E(ELEC)=-19839.193 | | E(HARM)=436.264 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=48.690 | | 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)=502.121 E(kin)=176.987 temperature=10.040 | | Etotal =408.254 grad(E)=2.267 E(BOND)=95.627 E(ANGL)=83.055 | | E(DIHE)=1.257 E(IMPR)=7.760 E(VDW )=37.098 E(ELEC)=102.219 | | E(HARM)=198.290 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=3.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14402.565 E(kin)=1792.394 temperature=101.677 | | Etotal =-16194.959 grad(E)=15.270 E(BOND)=727.979 E(ANGL)=614.843 | | E(DIHE)=847.699 E(IMPR)=94.659 E(VDW )=954.384 E(ELEC)=-20008.849 | | E(HARM)=520.143 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=48.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14251.846 E(kin)=1811.889 temperature=102.783 | | Etotal =-16063.735 grad(E)=14.578 E(BOND)=787.561 E(ANGL)=571.530 | | E(DIHE)=846.618 E(IMPR)=98.537 E(VDW )=889.503 E(ELEC)=-19890.730 | | E(HARM)=578.828 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=49.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.777 E(kin)=120.003 temperature=6.807 | | Etotal =143.032 grad(E)=1.452 E(BOND)=85.122 E(ANGL)=60.639 | | E(DIHE)=1.117 E(IMPR)=3.082 E(VDW )=26.241 E(ELEC)=91.787 | | E(HARM)=32.557 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=2.725 | | 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)=-14498.575 E(kin)=1659.398 temperature=94.132 | | Etotal =-16157.974 grad(E)=14.013 E(BOND)=768.228 E(ANGL)=544.705 | | E(DIHE)=845.234 E(IMPR)=95.287 E(VDW )=892.115 E(ELEC)=-19864.961 | | E(HARM)=507.546 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=48.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=436.028 E(kin)=214.746 temperature=12.182 | | Etotal =320.071 grad(E)=1.986 E(BOND)=92.568 E(ANGL)=77.506 | | E(DIHE)=1.824 E(IMPR)=6.739 E(VDW )=32.237 E(ELEC)=100.503 | | E(HARM)=158.967 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14364.213 E(kin)=1839.364 temperature=104.341 | | Etotal =-16203.577 grad(E)=13.589 E(BOND)=760.507 E(ANGL)=512.994 | | E(DIHE)=853.175 E(IMPR)=94.424 E(VDW )=874.532 E(ELEC)=-19899.971 | | E(HARM)=542.939 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=52.910 | | 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)=-14399.144 E(kin)=1758.121 temperature=99.732 | | Etotal =-16157.265 grad(E)=14.211 E(BOND)=770.889 E(ANGL)=553.550 | | E(DIHE)=848.270 E(IMPR)=92.470 E(VDW )=912.365 E(ELEC)=-19911.574 | | E(HARM)=521.176 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=50.776 | | 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)=22.430 E(kin)=98.276 temperature=5.575 | | Etotal =96.034 grad(E)=1.173 E(BOND)=70.811 E(ANGL)=41.392 | | E(DIHE)=2.120 E(IMPR)=2.025 E(VDW )=28.822 E(ELEC)=41.897 | | E(HARM)=17.012 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.634 | | 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)=-14465.432 E(kin)=1692.306 temperature=95.999 | | Etotal =-16157.737 grad(E)=14.079 E(BOND)=769.115 E(ANGL)=547.653 | | E(DIHE)=846.246 E(IMPR)=94.348 E(VDW )=898.865 E(ELEC)=-19880.499 | | E(HARM)=512.089 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=49.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=359.321 E(kin)=190.077 temperature=10.782 | | Etotal =267.154 grad(E)=1.760 E(BOND)=85.939 E(ANGL)=67.774 | | E(DIHE)=2.401 E(IMPR)=5.780 E(VDW )=32.571 E(ELEC)=88.328 | | E(HARM)=130.326 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=2.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14484.117 E(kin)=1710.568 temperature=97.035 | | Etotal =-16194.685 grad(E)=14.422 E(BOND)=799.830 E(ANGL)=553.741 | | E(DIHE)=852.642 E(IMPR)=97.964 E(VDW )=901.334 E(ELEC)=-19986.835 | | E(HARM)=532.384 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=49.326 | | 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)=-14424.689 E(kin)=1781.181 temperature=101.041 | | Etotal =-16205.871 grad(E)=14.213 E(BOND)=759.124 E(ANGL)=548.278 | | E(DIHE)=852.550 E(IMPR)=97.671 E(VDW )=871.835 E(ELEC)=-19936.424 | | E(HARM)=545.235 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=50.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.244 E(kin)=67.202 temperature=3.812 | | Etotal =68.222 grad(E)=0.644 E(BOND)=56.284 E(ANGL)=28.727 | | E(DIHE)=0.689 E(IMPR)=1.453 E(VDW )=11.483 E(ELEC)=27.411 | | E(HARM)=4.500 E(CDIH)=0.923 E(NCS )=0.000 E(NOE )=2.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14455.246 E(kin)=1714.525 temperature=97.259 | | Etotal =-16169.771 grad(E)=14.112 E(BOND)=766.617 E(ANGL)=547.809 | | E(DIHE)=847.822 E(IMPR)=95.179 E(VDW )=892.107 E(ELEC)=-19894.480 | | E(HARM)=520.376 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=49.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=312.023 E(kin)=172.357 temperature=9.777 | | Etotal =234.790 grad(E)=1.559 E(BOND)=79.686 E(ANGL)=60.426 | | E(DIHE)=3.449 E(IMPR)=5.259 E(VDW )=31.074 E(ELEC)=81.398 | | E(HARM)=113.797 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=2.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90612 -37.28348 6.74805 velocity [A/ps] : -0.00194 -0.01133 -0.01800 ang. mom. [amu A/ps] : 81771.60385 94947.45587-152643.81235 kin. ener. [Kcal/mol] : 0.16118 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90612 -37.28348 6.74805 velocity [A/ps] : 0.01068 0.01754 -0.01603 ang. mom. [amu A/ps] : -91886.89566 -86783.75023-111098.03957 kin. ener. [Kcal/mol] : 0.23986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90612 -37.28348 6.74805 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13172.117 E(kin)=3554.953 temperature=201.661 | | Etotal =-16727.069 grad(E)=14.166 E(BOND)=799.830 E(ANGL)=553.741 | | E(DIHE)=852.642 E(IMPR)=97.964 E(VDW )=901.334 E(ELEC)=-19986.835 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=49.326 | | 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 565863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10831.401 E(kin)=3295.563 temperature=186.947 | | Etotal =-14126.964 grad(E)=23.352 E(BOND)=1507.662 E(ANGL)=1014.571 | | E(DIHE)=852.174 E(IMPR)=103.413 E(VDW )=813.379 E(ELEC)=-19550.824 | | E(HARM)=1068.003 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=58.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11761.966 E(kin)=3141.750 temperature=178.221 | | Etotal =-14903.715 grad(E)=21.030 E(BOND)=1255.539 E(ANGL)=864.185 | | E(DIHE)=853.985 E(IMPR)=98.333 E(VDW )=897.040 E(ELEC)=-19768.674 | | E(HARM)=834.265 E(CDIH)=6.836 E(NCS )=0.000 E(NOE )=54.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=757.034 E(kin)=213.096 temperature=12.088 | | Etotal =636.898 grad(E)=1.785 E(BOND)=124.214 E(ANGL)=101.104 | | E(DIHE)=3.064 E(IMPR)=2.888 E(VDW )=70.547 E(ELEC)=161.641 | | E(HARM)=371.622 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=3.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10943.261 E(kin)=3525.041 temperature=199.964 | | Etotal =-14468.302 grad(E)=23.211 E(BOND)=1342.939 E(ANGL)=1028.683 | | E(DIHE)=848.423 E(IMPR)=106.375 E(VDW )=1015.652 E(ELEC)=-19804.021 | | E(HARM)=933.494 E(CDIH)=7.460 E(NCS )=0.000 E(NOE )=52.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10850.450 E(kin)=3551.643 temperature=201.473 | | Etotal =-14402.094 grad(E)=22.510 E(BOND)=1372.681 E(ANGL)=952.693 | | E(DIHE)=851.444 E(IMPR)=108.540 E(VDW )=923.479 E(ELEC)=-19651.019 | | E(HARM)=977.445 E(CDIH)=7.063 E(NCS )=0.000 E(NOE )=55.580 | | 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)=40.868 E(kin)=119.176 temperature=6.760 | | Etotal =124.809 grad(E)=0.965 E(BOND)=87.493 E(ANGL)=64.675 | | E(DIHE)=4.646 E(IMPR)=4.272 E(VDW )=54.448 E(ELEC)=82.838 | | E(HARM)=28.972 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=3.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11306.208 E(kin)=3346.696 temperature=189.847 | | Etotal =-14652.904 grad(E)=21.770 E(BOND)=1314.110 E(ANGL)=908.439 | | E(DIHE)=852.715 E(IMPR)=103.437 E(VDW )=910.260 E(ELEC)=-19709.846 | | E(HARM)=905.855 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=55.177 | | 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)=703.634 E(kin)=267.973 temperature=15.201 | | Etotal =522.986 grad(E)=1.615 E(BOND)=122.363 E(ANGL)=95.712 | | E(DIHE)=4.136 E(IMPR)=6.272 E(VDW )=64.385 E(ELEC)=141.265 | | E(HARM)=273.123 E(CDIH)=1.408 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 | ------------------------------------------------------------------------------- NBONDS: found 565920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10889.561 E(kin)=3559.883 temperature=201.941 | | Etotal =-14449.443 grad(E)=22.033 E(BOND)=1363.092 E(ANGL)=962.271 | | E(DIHE)=850.251 E(IMPR)=109.307 E(VDW )=870.849 E(ELEC)=-19677.344 | | E(HARM)=1003.991 E(CDIH)=8.605 E(NCS )=0.000 E(NOE )=59.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10933.260 E(kin)=3516.562 temperature=199.483 | | Etotal =-14449.822 grad(E)=22.345 E(BOND)=1359.877 E(ANGL)=966.202 | | E(DIHE)=845.652 E(IMPR)=107.268 E(VDW )=953.394 E(ELEC)=-19696.930 | | E(HARM)=949.692 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=56.477 | | 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)=23.128 E(kin)=101.138 temperature=5.737 | | Etotal =101.007 grad(E)=0.891 E(BOND)=70.022 E(ANGL)=47.671 | | E(DIHE)=3.674 E(IMPR)=1.368 E(VDW )=42.242 E(ELEC)=46.061 | | E(HARM)=30.994 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=3.030 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11181.892 E(kin)=3403.318 temperature=193.059 | | Etotal =-14585.210 grad(E)=21.962 E(BOND)=1329.366 E(ANGL)=927.693 | | E(DIHE)=850.361 E(IMPR)=104.714 E(VDW )=924.638 E(ELEC)=-19705.541 | | E(HARM)=920.467 E(CDIH)=7.482 E(NCS )=0.000 E(NOE )=55.611 | | 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 150 steps ----------------------- | E(kin)+E(total)=600.961 E(kin)=240.197 temperature=13.626 | | Etotal =441.484 grad(E)=1.441 E(BOND)=109.916 E(ANGL)=87.213 | | E(DIHE)=5.195 E(IMPR)=5.488 E(VDW )=61.416 E(ELEC)=118.525 | | E(HARM)=224.673 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=3.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11015.844 E(kin)=3638.709 temperature=206.412 | | Etotal =-14654.553 grad(E)=21.281 E(BOND)=1303.924 E(ANGL)=895.849 | | E(DIHE)=856.902 E(IMPR)=107.202 E(VDW )=930.427 E(ELEC)=-19706.893 | | E(HARM)=895.160 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=58.910 | | 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)=-10928.336 E(kin)=3548.944 temperature=201.320 | | Etotal =-14477.279 grad(E)=22.340 E(BOND)=1352.036 E(ANGL)=950.988 | | E(DIHE)=851.005 E(IMPR)=113.795 E(VDW )=887.787 E(ELEC)=-19672.710 | | E(HARM)=974.386 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=57.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.215 E(kin)=78.697 temperature=4.464 | | Etotal =88.037 grad(E)=0.610 E(BOND)=66.531 E(ANGL)=36.032 | | E(DIHE)=2.153 E(IMPR)=2.884 E(VDW )=26.653 E(ELEC)=41.512 | | E(HARM)=34.523 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=3.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11118.503 E(kin)=3439.725 temperature=195.124 | | Etotal =-14558.227 grad(E)=22.056 E(BOND)=1335.033 E(ANGL)=933.517 | | E(DIHE)=850.522 E(IMPR)=106.984 E(VDW )=915.425 E(ELEC)=-19697.333 | | E(HARM)=933.947 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=56.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=532.146 E(kin)=220.897 temperature=12.531 | | Etotal =387.690 grad(E)=1.295 E(BOND)=101.312 E(ANGL)=78.300 | | E(DIHE)=4.634 E(IMPR)=6.335 E(VDW )=57.107 E(ELEC)=105.683 | | E(HARM)=196.727 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=3.323 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90745 -37.28359 6.74751 velocity [A/ps] : 0.01438 -0.03098 0.00962 ang. mom. [amu A/ps] : 46405.30426 12392.66368-315623.46371 kin. ener. [Kcal/mol] : 0.44486 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90745 -37.28359 6.74751 velocity [A/ps] : -0.00570 0.03114 -0.00153 ang. mom. [amu A/ps] :-422126.51200 -23931.32716 -2134.00948 kin. ener. [Kcal/mol] : 0.35492 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90745 -37.28359 6.74751 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10203.670 E(kin)=5346.043 temperature=303.264 | | Etotal =-15549.713 grad(E)=20.875 E(BOND)=1303.924 E(ANGL)=895.849 | | E(DIHE)=856.902 E(IMPR)=107.202 E(VDW )=930.427 E(ELEC)=-19706.893 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=58.910 | | 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 566417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7259.197 E(kin)=5128.341 temperature=290.914 | | Etotal =-12387.538 grad(E)=29.059 E(BOND)=2015.260 E(ANGL)=1430.577 | | E(DIHE)=858.412 E(IMPR)=135.751 E(VDW )=791.811 E(ELEC)=-19182.405 | | E(HARM)=1493.552 E(CDIH)=7.797 E(NCS )=0.000 E(NOE )=61.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8472.515 E(kin)=4806.673 temperature=272.667 | | Etotal =-13279.188 grad(E)=26.955 E(BOND)=1792.373 E(ANGL)=1275.817 | | E(DIHE)=853.481 E(IMPR)=117.204 E(VDW )=903.415 E(ELEC)=-19463.068 | | E(HARM)=1173.299 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=60.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=968.198 E(kin)=258.297 temperature=14.652 | | Etotal =836.225 grad(E)=1.770 E(BOND)=153.363 E(ANGL)=127.868 | | E(DIHE)=1.778 E(IMPR)=9.330 E(VDW )=87.699 E(ELEC)=195.879 | | E(HARM)=508.551 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=4.998 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7372.986 E(kin)=5228.188 temperature=296.578 | | Etotal =-12601.175 grad(E)=29.553 E(BOND)=2002.989 E(ANGL)=1491.119 | | E(DIHE)=854.545 E(IMPR)=122.078 E(VDW )=1019.423 E(ELEC)=-19478.134 | | E(HARM)=1317.835 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=62.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7280.857 E(kin)=5311.391 temperature=301.298 | | Etotal =-12592.248 grad(E)=28.635 E(BOND)=1967.154 E(ANGL)=1406.264 | | E(DIHE)=846.582 E(IMPR)=125.224 E(VDW )=905.370 E(ELEC)=-19285.124 | | E(HARM)=1377.624 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=55.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.469 E(kin)=109.444 temperature=6.208 | | Etotal =118.338 grad(E)=0.858 E(BOND)=75.887 E(ANGL)=78.177 | | E(DIHE)=6.846 E(IMPR)=3.699 E(VDW )=57.390 E(ELEC)=80.969 | | E(HARM)=31.636 E(CDIH)=1.778 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7876.686 E(kin)=5059.032 temperature=286.982 | | Etotal =-12935.718 grad(E)=27.795 E(BOND)=1879.764 E(ANGL)=1341.040 | | E(DIHE)=850.031 E(IMPR)=121.214 E(VDW )=904.393 E(ELEC)=-19374.096 | | E(HARM)=1275.462 E(CDIH)=8.338 E(NCS )=0.000 E(NOE )=58.137 | | 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 100 steps ----------------------- | E(kin)+E(total)=908.039 E(kin)=320.987 temperature=18.209 | | Etotal =688.919 grad(E)=1.625 E(BOND)=149.253 E(ANGL)=124.439 | | E(DIHE)=6.076 E(IMPR)=8.152 E(VDW )=74.117 E(ELEC)=174.293 | | E(HARM)=374.499 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=5.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7385.607 E(kin)=5307.659 temperature=301.086 | | Etotal =-12693.266 grad(E)=28.152 E(BOND)=1945.033 E(ANGL)=1339.180 | | E(DIHE)=852.760 E(IMPR)=113.256 E(VDW )=912.718 E(ELEC)=-19324.854 | | E(HARM)=1390.240 E(CDIH)=7.532 E(NCS )=0.000 E(NOE )=70.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7411.612 E(kin)=5290.811 temperature=300.130 | | Etotal =-12702.423 grad(E)=28.416 E(BOND)=1943.349 E(ANGL)=1381.557 | | E(DIHE)=848.099 E(IMPR)=115.693 E(VDW )=958.063 E(ELEC)=-19351.931 | | E(HARM)=1325.293 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=67.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.745 E(kin)=96.159 temperature=5.455 | | Etotal =97.890 grad(E)=0.827 E(BOND)=65.834 E(ANGL)=63.877 | | E(DIHE)=4.015 E(IMPR)=2.255 E(VDW )=42.120 E(ELEC)=56.407 | | E(HARM)=39.198 E(CDIH)=3.105 E(NCS )=0.000 E(NOE )=5.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7721.661 E(kin)=5136.292 temperature=291.365 | | Etotal =-12857.953 grad(E)=28.002 E(BOND)=1900.959 E(ANGL)=1354.546 | | E(DIHE)=849.387 E(IMPR)=119.374 E(VDW )=922.283 E(ELEC)=-19366.708 | | E(HARM)=1292.072 E(CDIH)=9.026 E(NCS )=0.000 E(NOE )=61.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=773.301 E(kin)=289.325 temperature=16.412 | | Etotal =575.930 grad(E)=1.440 E(BOND)=131.127 E(ANGL)=109.765 | | E(DIHE)=5.551 E(IMPR)=7.264 E(VDW )=69.955 E(ELEC)=146.362 | | E(HARM)=307.512 E(CDIH)=2.515 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 566751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7453.142 E(kin)=5392.219 temperature=305.883 | | Etotal =-12845.362 grad(E)=27.597 E(BOND)=1870.364 E(ANGL)=1354.905 | | E(DIHE)=855.685 E(IMPR)=128.549 E(VDW )=906.304 E(ELEC)=-19285.094 | | E(HARM)=1256.628 E(CDIH)=9.830 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)=-7418.720 E(kin)=5302.251 temperature=300.779 | | Etotal =-12720.971 grad(E)=28.344 E(BOND)=1935.239 E(ANGL)=1380.440 | | E(DIHE)=855.976 E(IMPR)=119.472 E(VDW )=896.816 E(ELEC)=-19311.960 | | E(HARM)=1329.989 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=63.778 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.624 E(kin)=75.697 temperature=4.294 | | Etotal =80.997 grad(E)=0.663 E(BOND)=60.436 E(ANGL)=49.853 | | E(DIHE)=3.013 E(IMPR)=6.715 E(VDW )=12.863 E(ELEC)=41.602 | | E(HARM)=52.109 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=3.860 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7645.926 E(kin)=5177.782 temperature=293.719 | | Etotal =-12823.708 grad(E)=28.088 E(BOND)=1909.529 E(ANGL)=1361.019 | | E(DIHE)=851.034 E(IMPR)=119.398 E(VDW )=915.916 E(ELEC)=-19353.021 | | E(HARM)=1301.551 E(CDIH)=9.089 E(NCS )=0.000 E(NOE )=61.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=682.596 E(kin)=263.398 temperature=14.942 | | Etotal =503.915 grad(E)=1.299 E(BOND)=118.445 E(ANGL)=98.910 | | E(DIHE)=5.789 E(IMPR)=7.131 E(VDW )=61.913 E(ELEC)=130.618 | | E(HARM)=268.088 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=6.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90555 -37.28327 6.75229 velocity [A/ps] : -0.00303 -0.02885 0.01937 ang. mom. [amu A/ps] : -97905.34674-160539.63665 413401.40662 kin. ener. [Kcal/mol] : 0.42987 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90555 -37.28327 6.75229 velocity [A/ps] : 0.03299 -0.02314 0.00038 ang. mom. [amu A/ps] : 76225.81642 141235.01559-405974.62538 kin. ener. [Kcal/mol] : 0.57383 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90555 -37.28327 6.75229 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7080.758 E(kin)=7021.232 temperature=398.292 | | Etotal =-14101.990 grad(E)=27.150 E(BOND)=1870.364 E(ANGL)=1354.905 | | E(DIHE)=855.685 E(IMPR)=128.549 E(VDW )=906.304 E(ELEC)=-19285.094 | | E(HARM)=0.000 E(CDIH)=9.830 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 567341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3601.370 E(kin)=6825.993 temperature=387.216 | | Etotal =-10427.364 grad(E)=34.242 E(BOND)=2699.863 E(ANGL)=1820.432 | | E(DIHE)=860.735 E(IMPR)=138.109 E(VDW )=768.638 E(ELEC)=-18731.731 | | E(HARM)=1937.631 E(CDIH)=12.952 E(NCS )=0.000 E(NOE )=66.006 | | 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)=-5077.695 E(kin)=6479.235 temperature=367.546 | | Etotal =-11556.930 grad(E)=32.057 E(BOND)=2390.694 E(ANGL)=1651.425 | | E(DIHE)=857.753 E(IMPR)=132.805 E(VDW )=894.929 E(ELEC)=-19070.470 | | E(HARM)=1505.950 E(CDIH)=11.440 E(NCS )=0.000 E(NOE )=68.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1160.775 E(kin)=274.896 temperature=15.594 | | Etotal =1026.701 grad(E)=1.597 E(BOND)=179.942 E(ANGL)=136.768 | | E(DIHE)=1.909 E(IMPR)=3.938 E(VDW )=86.709 E(ELEC)=213.714 | | E(HARM)=657.750 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=7.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3637.306 E(kin)=7066.365 temperature=400.852 | | Etotal =-10703.671 grad(E)=34.355 E(BOND)=2610.487 E(ANGL)=1872.463 | | E(DIHE)=863.454 E(IMPR)=142.440 E(VDW )=962.688 E(ELEC)=-18956.566 | | E(HARM)=1726.428 E(CDIH)=11.801 E(NCS )=0.000 E(NOE )=63.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3606.446 E(kin)=7064.843 temperature=400.766 | | Etotal =-10671.289 grad(E)=33.832 E(BOND)=2604.239 E(ANGL)=1792.369 | | E(DIHE)=856.797 E(IMPR)=136.324 E(VDW )=849.939 E(ELEC)=-18743.274 | | E(HARM)=1753.592 E(CDIH)=12.921 E(NCS )=0.000 E(NOE )=65.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.911 E(kin)=98.232 temperature=5.572 | | Etotal =101.943 grad(E)=0.573 E(BOND)=96.297 E(ANGL)=63.906 | | E(DIHE)=2.986 E(IMPR)=3.493 E(VDW )=55.463 E(ELEC)=103.984 | | E(HARM)=56.340 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4342.070 E(kin)=6772.039 temperature=384.156 | | Etotal =-11114.110 grad(E)=32.944 E(BOND)=2497.466 E(ANGL)=1721.897 | | E(DIHE)=857.275 E(IMPR)=134.564 E(VDW )=872.434 E(ELEC)=-18906.872 | | E(HARM)=1629.771 E(CDIH)=12.180 E(NCS )=0.000 E(NOE )=67.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1102.579 E(kin)=358.250 temperature=20.322 | | Etotal =853.430 grad(E)=1.493 E(BOND)=179.517 E(ANGL)=127.910 | | E(DIHE)=2.551 E(IMPR)=4.117 E(VDW )=76.180 E(ELEC)=234.537 | | E(HARM)=482.946 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=5.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3766.961 E(kin)=7067.424 temperature=400.912 | | Etotal =-10834.385 grad(E)=33.595 E(BOND)=2555.755 E(ANGL)=1746.983 | | E(DIHE)=850.842 E(IMPR)=138.619 E(VDW )=909.735 E(ELEC)=-18817.187 | | E(HARM)=1703.273 E(CDIH)=9.784 E(NCS )=0.000 E(NOE )=67.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3731.188 E(kin)=7071.016 temperature=401.116 | | Etotal =-10802.203 grad(E)=33.656 E(BOND)=2583.914 E(ANGL)=1769.190 | | E(DIHE)=854.595 E(IMPR)=132.817 E(VDW )=928.036 E(ELEC)=-18879.300 | | E(HARM)=1730.841 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=64.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.608 E(kin)=71.823 temperature=4.074 | | Etotal =75.162 grad(E)=0.448 E(BOND)=82.504 E(ANGL)=52.179 | | E(DIHE)=2.825 E(IMPR)=4.673 E(VDW )=26.290 E(ELEC)=60.043 | | E(HARM)=30.185 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=3.086 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4138.443 E(kin)=6871.698 temperature=389.809 | | Etotal =-11010.141 grad(E)=33.181 E(BOND)=2526.282 E(ANGL)=1737.661 | | E(DIHE)=856.381 E(IMPR)=133.982 E(VDW )=890.968 E(ELEC)=-18897.681 | | E(HARM)=1663.461 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=66.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=945.524 E(kin)=327.330 temperature=18.568 | | Etotal =713.488 grad(E)=1.290 E(BOND)=159.418 E(ANGL)=110.959 | | E(DIHE)=2.932 E(IMPR)=4.388 E(VDW )=69.183 E(ELEC)=195.045 | | E(HARM)=397.573 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=5.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3837.777 E(kin)=7245.537 temperature=411.016 | | Etotal =-11083.314 grad(E)=32.742 E(BOND)=2450.927 E(ANGL)=1726.237 | | E(DIHE)=865.427 E(IMPR)=139.268 E(VDW )=900.069 E(ELEC)=-18896.107 | | E(HARM)=1653.512 E(CDIH)=8.331 E(NCS )=0.000 E(NOE )=69.022 | | 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)=-3786.572 E(kin)=7067.567 temperature=400.920 | | Etotal =-10854.139 grad(E)=33.571 E(BOND)=2560.806 E(ANGL)=1797.275 | | E(DIHE)=857.446 E(IMPR)=137.053 E(VDW )=883.789 E(ELEC)=-18910.206 | | E(HARM)=1736.853 E(CDIH)=14.166 E(NCS )=0.000 E(NOE )=68.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.980 E(kin)=66.814 temperature=3.790 | | Etotal =70.822 grad(E)=0.347 E(BOND)=89.846 E(ANGL)=57.531 | | E(DIHE)=4.484 E(IMPR)=4.359 E(VDW )=13.413 E(ELEC)=60.256 | | E(HARM)=32.621 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=3.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4050.475 E(kin)=6920.665 temperature=392.587 | | Etotal =-10971.140 grad(E)=33.279 E(BOND)=2534.913 E(ANGL)=1752.565 | | E(DIHE)=856.647 E(IMPR)=134.750 E(VDW )=889.173 E(ELEC)=-18900.812 | | E(HARM)=1681.809 E(CDIH)=12.850 E(NCS )=0.000 E(NOE )=66.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=832.941 E(kin)=297.772 temperature=16.892 | | Etotal =622.588 grad(E)=1.143 E(BOND)=145.952 E(ANGL)=103.575 | | E(DIHE)=3.418 E(IMPR)=4.578 E(VDW )=60.369 E(ELEC)=171.665 | | E(HARM)=346.157 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=4.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90169 -37.28294 6.75192 velocity [A/ps] : 0.03823 0.01277 0.05634 ang. mom. [amu A/ps] : 136893.70832 -796.22182 379795.41114 kin. ener. [Kcal/mol] : 1.69569 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90169 -37.28294 6.75192 velocity [A/ps] : -0.05722 -0.01038 0.01243 ang. mom. [amu A/ps] : 520012.90979 367048.15097 130603.80314 kin. ener. [Kcal/mol] : 1.24986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90169 -37.28294 6.75192 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3984.542 E(kin)=8752.284 temperature=496.489 | | Etotal =-12736.826 grad(E)=32.247 E(BOND)=2450.927 E(ANGL)=1726.237 | | E(DIHE)=865.427 E(IMPR)=139.268 E(VDW )=900.069 E(ELEC)=-18896.107 | | E(HARM)=0.000 E(CDIH)=8.331 E(NCS )=0.000 E(NOE )=69.022 | | 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 567495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=38.305 E(kin)=8612.507 temperature=488.559 | | Etotal =-8574.202 grad(E)=38.206 E(BOND)=3219.194 E(ANGL)=2303.233 | | E(DIHE)=868.772 E(IMPR)=152.450 E(VDW )=698.543 E(ELEC)=-18241.923 | | E(HARM)=2340.484 E(CDIH)=9.868 E(NCS )=0.000 E(NOE )=75.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.403 E(kin)=8151.695 temperature=462.419 | | Etotal =-9917.098 grad(E)=36.338 E(BOND)=2931.671 E(ANGL)=2095.130 | | E(DIHE)=861.446 E(IMPR)=138.403 E(VDW )=856.044 E(ELEC)=-18664.935 | | E(HARM)=1775.231 E(CDIH)=13.666 E(NCS )=0.000 E(NOE )=76.245 | | 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 50 steps ----------------------- | E(kin)+E(total)=1337.674 E(kin)=277.775 temperature=15.757 | | Etotal =1225.599 grad(E)=1.542 E(BOND)=203.512 E(ANGL)=145.970 | | E(DIHE)=3.587 E(IMPR)=7.320 E(VDW )=116.172 E(ELEC)=249.814 | | E(HARM)=803.973 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=5.571 | | 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 568436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-98.607 E(kin)=8736.601 temperature=495.599 | | Etotal =-8835.208 grad(E)=38.877 E(BOND)=3327.969 E(ANGL)=2322.874 | | E(DIHE)=868.616 E(IMPR)=147.920 E(VDW )=947.438 E(ELEC)=-18641.144 | | E(HARM)=2115.411 E(CDIH)=8.187 E(NCS )=0.000 E(NOE )=67.522 | | 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)=5.324 E(kin)=8842.304 temperature=501.595 | | Etotal =-8836.979 grad(E)=38.263 E(BOND)=3204.908 E(ANGL)=2276.904 | | E(DIHE)=868.407 E(IMPR)=161.625 E(VDW )=805.353 E(ELEC)=-18337.470 | | E(HARM)=2096.582 E(CDIH)=14.330 E(NCS )=0.000 E(NOE )=72.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.553 E(kin)=92.630 temperature=5.255 | | Etotal =118.469 grad(E)=0.542 E(BOND)=86.098 E(ANGL)=67.463 | | E(DIHE)=4.030 E(IMPR)=8.710 E(VDW )=95.158 E(ELEC)=141.976 | | E(HARM)=73.909 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=5.712 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-880.039 E(kin)=8496.999 temperature=482.007 | | Etotal =-9377.038 grad(E)=37.300 E(BOND)=3068.289 E(ANGL)=2186.017 | | E(DIHE)=864.927 E(IMPR)=150.014 E(VDW )=830.699 E(ELEC)=-18501.202 | | E(HARM)=1935.906 E(CDIH)=13.998 E(NCS )=0.000 E(NOE )=74.313 | | 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)=1296.634 E(kin)=402.622 temperature=22.839 | | Etotal =1024.562 grad(E)=1.504 E(BOND)=207.556 E(ANGL)=145.567 | | E(DIHE)=5.164 E(IMPR)=14.126 E(VDW )=109.169 E(ELEC)=260.941 | | E(HARM)=593.072 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-88.487 E(kin)=8850.976 temperature=502.087 | | Etotal =-8939.463 grad(E)=37.897 E(BOND)=3088.212 E(ANGL)=2295.078 | | E(DIHE)=869.696 E(IMPR)=156.463 E(VDW )=843.819 E(ELEC)=-18350.560 | | E(HARM)=2071.554 E(CDIH)=12.364 E(NCS )=0.000 E(NOE )=73.910 | | 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)=-159.553 E(kin)=8813.357 temperature=499.953 | | Etotal =-8972.910 grad(E)=38.063 E(BOND)=3162.212 E(ANGL)=2276.161 | | E(DIHE)=870.005 E(IMPR)=144.963 E(VDW )=870.844 E(ELEC)=-18452.031 | | E(HARM)=2070.350 E(CDIH)=14.726 E(NCS )=0.000 E(NOE )=69.861 | | 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)=45.438 E(kin)=97.677 temperature=5.541 | | Etotal =106.809 grad(E)=0.630 E(BOND)=82.025 E(ANGL)=55.794 | | E(DIHE)=5.737 E(IMPR)=6.539 E(VDW )=52.408 E(ELEC)=84.201 | | E(HARM)=22.834 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=6.139 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-639.877 E(kin)=8602.452 temperature=487.989 | | Etotal =-9242.329 grad(E)=37.555 E(BOND)=3099.597 E(ANGL)=2216.065 | | E(DIHE)=866.620 E(IMPR)=148.330 E(VDW )=844.080 E(ELEC)=-18484.812 | | E(HARM)=1980.721 E(CDIH)=14.241 E(NCS )=0.000 E(NOE )=72.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1112.152 E(kin)=365.364 temperature=20.726 | | Etotal =860.183 grad(E)=1.330 E(BOND)=181.447 E(ANGL)=130.269 | | E(DIHE)=5.872 E(IMPR)=12.367 E(VDW )=96.015 E(ELEC)=219.759 | | E(HARM)=488.549 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=6.378 | | 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 567592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-156.444 E(kin)=9006.530 temperature=510.911 | | Etotal =-9162.974 grad(E)=37.477 E(BOND)=3126.472 E(ANGL)=2199.658 | | E(DIHE)=872.289 E(IMPR)=148.444 E(VDW )=877.235 E(ELEC)=-18465.664 | | E(HARM)=1998.842 E(CDIH)=12.574 E(NCS )=0.000 E(NOE )=67.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-63.286 E(kin)=8829.831 temperature=500.888 | | Etotal =-8893.117 grad(E)=38.199 E(BOND)=3189.232 E(ANGL)=2267.795 | | E(DIHE)=872.808 E(IMPR)=155.479 E(VDW )=872.727 E(ELEC)=-18436.376 | | E(HARM)=2093.293 E(CDIH)=14.457 E(NCS )=0.000 E(NOE )=77.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.619 E(kin)=79.228 temperature=4.494 | | Etotal =94.339 grad(E)=0.445 E(BOND)=81.199 E(ANGL)=51.723 | | E(DIHE)=6.623 E(IMPR)=3.120 E(VDW )=12.833 E(ELEC)=57.729 | | E(HARM)=33.077 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=10.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-495.729 E(kin)=8659.297 temperature=491.214 | | Etotal =-9155.026 grad(E)=37.716 E(BOND)=3122.006 E(ANGL)=2228.998 | | E(DIHE)=868.167 E(IMPR)=150.117 E(VDW )=851.242 E(ELEC)=-18472.703 | | E(HARM)=2008.864 E(CDIH)=14.295 E(NCS )=0.000 E(NOE )=73.989 | | 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 200 steps ----------------------- | E(kin)+E(total)=995.120 E(kin)=333.738 temperature=18.932 | | Etotal =761.594 grad(E)=1.206 E(BOND)=166.874 E(ANGL)=117.890 | | E(DIHE)=6.634 E(IMPR)=11.257 E(VDW )=84.316 E(ELEC)=193.633 | | E(HARM)=426.215 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=7.881 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00477 -0.00185 -0.02591 ang. mom. [amu A/ps] :-361138.50117 -53898.29610-231042.47531 kin. ener. [Kcal/mol] : 0.24654 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.01228 0.01539 -0.01771 ang. mom. [amu A/ps] : -28892.00274 -89033.68380 -47586.87294 kin. ener. [Kcal/mol] : 0.24782 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/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 14992 exclusions, 5043 interactions(1-4) and 9949 GB exclusions NBONDS: found 567885 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)=-428.875 E(kin)=8988.364 temperature=509.881 | | Etotal =-9417.239 grad(E)=37.076 E(BOND)=3126.472 E(ANGL)=2199.658 | | E(DIHE)=2616.866 E(IMPR)=148.444 E(VDW )=877.235 E(ELEC)=-18465.664 | | E(HARM)=0.000 E(CDIH)=12.574 E(NCS )=0.000 E(NOE )=67.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-638.698 E(kin)=8780.058 temperature=498.064 | | Etotal =-9418.756 grad(E)=37.021 E(BOND)=3006.132 E(ANGL)=2499.550 | | E(DIHE)=2179.351 E(IMPR)=186.940 E(VDW )=690.970 E(ELEC)=-18101.834 | | E(HARM)=0.000 E(CDIH)=20.191 E(NCS )=0.000 E(NOE )=99.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-560.553 E(kin)=8835.402 temperature=501.204 | | Etotal =-9395.955 grad(E)=36.693 E(BOND)=3016.494 E(ANGL)=2365.597 | | E(DIHE)=2367.838 E(IMPR)=171.094 E(VDW )=896.631 E(ELEC)=-18319.161 | | E(HARM)=0.000 E(CDIH)=20.123 E(NCS )=0.000 E(NOE )=85.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.754 E(kin)=95.031 temperature=5.391 | | Etotal =99.253 grad(E)=0.202 E(BOND)=66.276 E(ANGL)=83.256 | | E(DIHE)=123.205 E(IMPR)=10.938 E(VDW )=98.747 E(ELEC)=139.806 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=12.634 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1211.778 E(kin)=8826.621 temperature=500.705 | | Etotal =-10038.399 grad(E)=36.717 E(BOND)=2918.593 E(ANGL)=2446.144 | | E(DIHE)=2014.310 E(IMPR)=194.772 E(VDW )=554.758 E(ELEC)=-18255.987 | | E(HARM)=0.000 E(CDIH)=12.717 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)=-988.711 E(kin)=8888.052 temperature=504.190 | | Etotal =-9876.763 grad(E)=36.308 E(BOND)=2939.644 E(ANGL)=2367.414 | | E(DIHE)=2076.015 E(IMPR)=189.104 E(VDW )=608.077 E(ELEC)=-18167.694 | | E(HARM)=0.000 E(CDIH)=16.917 E(NCS )=0.000 E(NOE )=93.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.668 E(kin)=66.628 temperature=3.780 | | Etotal =161.065 grad(E)=0.403 E(BOND)=58.387 E(ANGL)=39.094 | | E(DIHE)=47.694 E(IMPR)=5.209 E(VDW )=32.357 E(ELEC)=61.340 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=10.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-774.632 E(kin)=8861.727 temperature=502.697 | | Etotal =-9636.359 grad(E)=36.500 E(BOND)=2978.069 E(ANGL)=2366.506 | | E(DIHE)=2221.926 E(IMPR)=180.099 E(VDW )=752.354 E(ELEC)=-18243.428 | | E(HARM)=0.000 E(CDIH)=18.520 E(NCS )=0.000 E(NOE )=89.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=252.155 E(kin)=86.186 temperature=4.889 | | Etotal =275.120 grad(E)=0.372 E(BOND)=73.330 E(ANGL)=65.044 | | E(DIHE)=173.255 E(IMPR)=12.429 E(VDW )=161.910 E(ELEC)=131.870 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=12.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1456.594 E(kin)=8776.143 temperature=497.842 | | Etotal =-10232.737 grad(E)=36.126 E(BOND)=2775.423 E(ANGL)=2499.338 | | E(DIHE)=1993.614 E(IMPR)=189.851 E(VDW )=662.180 E(ELEC)=-18472.295 | | E(HARM)=0.000 E(CDIH)=15.691 E(NCS )=0.000 E(NOE )=103.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1337.694 E(kin)=8842.219 temperature=501.590 | | Etotal =-10179.912 grad(E)=35.873 E(BOND)=2883.517 E(ANGL)=2414.530 | | E(DIHE)=2002.945 E(IMPR)=192.543 E(VDW )=602.651 E(ELEC)=-18392.563 | | E(HARM)=0.000 E(CDIH)=19.315 E(NCS )=0.000 E(NOE )=97.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.531 E(kin)=65.118 temperature=3.694 | | Etotal =100.951 grad(E)=0.305 E(BOND)=59.843 E(ANGL)=47.521 | | E(DIHE)=23.094 E(IMPR)=7.915 E(VDW )=43.491 E(ELEC)=102.910 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=12.161 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-962.319 E(kin)=8855.224 temperature=502.328 | | Etotal =-9817.543 grad(E)=36.291 E(BOND)=2946.552 E(ANGL)=2382.514 | | E(DIHE)=2148.933 E(IMPR)=184.247 E(VDW )=702.453 E(ELEC)=-18293.139 | | E(HARM)=0.000 E(CDIH)=18.785 E(NCS )=0.000 E(NOE )=92.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=338.964 E(kin)=80.313 temperature=4.556 | | Etotal =345.707 grad(E)=0.459 E(BOND)=82.251 E(ANGL)=63.920 | | E(DIHE)=175.628 E(IMPR)=12.581 E(VDW )=151.945 E(ELEC)=141.654 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=12.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1532.228 E(kin)=8899.785 temperature=504.856 | | Etotal =-10432.013 grad(E)=35.495 E(BOND)=2776.234 E(ANGL)=2412.619 | | E(DIHE)=1971.386 E(IMPR)=203.116 E(VDW )=679.215 E(ELEC)=-18611.401 | | E(HARM)=0.000 E(CDIH)=32.008 E(NCS )=0.000 E(NOE )=104.809 | | 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)=-1486.098 E(kin)=8825.453 temperature=500.639 | | Etotal =-10311.552 grad(E)=35.684 E(BOND)=2862.057 E(ANGL)=2452.333 | | E(DIHE)=1977.935 E(IMPR)=201.038 E(VDW )=669.336 E(ELEC)=-18596.469 | | E(HARM)=0.000 E(CDIH)=21.805 E(NCS )=0.000 E(NOE )=100.413 | | 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)=18.772 E(kin)=45.731 temperature=2.594 | | Etotal =53.480 grad(E)=0.304 E(BOND)=52.938 E(ANGL)=58.501 | | E(DIHE)=7.791 E(IMPR)=5.822 E(VDW )=20.544 E(ELEC)=54.881 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=7.473 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1093.264 E(kin)=8847.781 temperature=501.906 | | Etotal =-9941.045 grad(E)=36.140 E(BOND)=2925.428 E(ANGL)=2399.969 | | E(DIHE)=2106.183 E(IMPR)=188.445 E(VDW )=694.174 E(ELEC)=-18368.972 | | E(HARM)=0.000 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=94.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=371.080 E(kin)=74.341 temperature=4.217 | | Etotal =368.928 grad(E)=0.500 E(BOND)=84.340 E(ANGL)=69.526 | | E(DIHE)=169.209 E(IMPR)=13.418 E(VDW )=132.765 E(ELEC)=181.808 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=12.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1747.690 E(kin)=8867.722 temperature=503.037 | | Etotal =-10615.413 grad(E)=35.069 E(BOND)=2798.061 E(ANGL)=2367.584 | | E(DIHE)=1987.452 E(IMPR)=190.791 E(VDW )=721.980 E(ELEC)=-18810.211 | | E(HARM)=0.000 E(CDIH)=26.628 E(NCS )=0.000 E(NOE )=102.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1638.945 E(kin)=8838.123 temperature=501.358 | | Etotal =-10477.068 grad(E)=35.548 E(BOND)=2844.954 E(ANGL)=2444.650 | | E(DIHE)=1986.026 E(IMPR)=200.588 E(VDW )=670.419 E(ELEC)=-18749.809 | | E(HARM)=0.000 E(CDIH)=23.477 E(NCS )=0.000 E(NOE )=102.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.196 E(kin)=45.835 temperature=2.600 | | Etotal =88.036 grad(E)=0.345 E(BOND)=48.211 E(ANGL)=40.128 | | E(DIHE)=7.222 E(IMPR)=8.944 E(VDW )=30.875 E(ELEC)=75.862 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=7.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1202.400 E(kin)=8845.850 temperature=501.796 | | Etotal =-10048.250 grad(E)=36.021 E(BOND)=2909.333 E(ANGL)=2408.905 | | E(DIHE)=2082.152 E(IMPR)=190.873 E(VDW )=689.423 E(ELEC)=-18445.139 | | E(HARM)=0.000 E(CDIH)=20.327 E(NCS )=0.000 E(NOE )=95.876 | | 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 250 steps ----------------------- | E(kin)+E(total)=398.554 E(kin)=69.688 temperature=3.953 | | Etotal =395.484 grad(E)=0.529 E(BOND)=84.803 E(ANGL)=67.146 | | E(DIHE)=158.826 E(IMPR)=13.551 E(VDW )=119.926 E(ELEC)=225.389 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=11.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1810.948 E(kin)=8870.279 temperature=503.182 | | Etotal =-10681.228 grad(E)=35.442 E(BOND)=2837.569 E(ANGL)=2345.423 | | E(DIHE)=1972.490 E(IMPR)=202.833 E(VDW )=732.889 E(ELEC)=-18885.866 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=97.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1800.595 E(kin)=8823.085 temperature=500.505 | | Etotal =-10623.680 grad(E)=35.409 E(BOND)=2820.756 E(ANGL)=2413.910 | | E(DIHE)=1980.876 E(IMPR)=199.390 E(VDW )=707.395 E(ELEC)=-18867.469 | | E(HARM)=0.000 E(CDIH)=22.238 E(NCS )=0.000 E(NOE )=99.224 | | 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)=24.296 E(kin)=32.655 temperature=1.852 | | Etotal =34.040 grad(E)=0.119 E(BOND)=47.572 E(ANGL)=26.979 | | E(DIHE)=6.859 E(IMPR)=3.903 E(VDW )=48.506 E(ELEC)=61.175 | | E(HARM)=0.000 E(CDIH)=7.284 E(NCS )=0.000 E(NOE )=8.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1302.099 E(kin)=8842.056 temperature=501.581 | | Etotal =-10144.155 grad(E)=35.919 E(BOND)=2894.570 E(ANGL)=2409.739 | | E(DIHE)=2065.273 E(IMPR)=192.293 E(VDW )=692.418 E(ELEC)=-18515.528 | | E(HARM)=0.000 E(CDIH)=20.646 E(NCS )=0.000 E(NOE )=96.434 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=426.813 E(kin)=65.549 temperature=3.718 | | Etotal =420.145 grad(E)=0.536 E(BOND)=86.371 E(ANGL)=62.305 | | E(DIHE)=149.846 E(IMPR)=12.870 E(VDW )=111.455 E(ELEC)=260.249 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=11.455 | | 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 605219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1922.404 E(kin)=8840.271 temperature=501.480 | | Etotal =-10762.675 grad(E)=35.516 E(BOND)=2895.708 E(ANGL)=2314.739 | | E(DIHE)=1973.229 E(IMPR)=209.417 E(VDW )=665.720 E(ELEC)=-18924.451 | | E(HARM)=0.000 E(CDIH)=24.530 E(NCS )=0.000 E(NOE )=78.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1867.266 E(kin)=8827.990 temperature=500.783 | | Etotal =-10695.256 grad(E)=35.354 E(BOND)=2809.872 E(ANGL)=2357.960 | | E(DIHE)=1982.351 E(IMPR)=201.948 E(VDW )=691.612 E(ELEC)=-18859.621 | | E(HARM)=0.000 E(CDIH)=20.346 E(NCS )=0.000 E(NOE )=100.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.957 E(kin)=44.337 temperature=2.515 | | Etotal =51.024 grad(E)=0.196 E(BOND)=41.887 E(ANGL)=39.972 | | E(DIHE)=4.930 E(IMPR)=5.147 E(VDW )=26.151 E(ELEC)=45.243 | | E(HARM)=0.000 E(CDIH)=4.550 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 350 steps ----------------------------- | E(kin)+E(total)=-1382.838 E(kin)=8840.046 temperature=501.467 | | Etotal =-10222.884 grad(E)=35.838 E(BOND)=2882.471 E(ANGL)=2402.342 | | E(DIHE)=2053.427 E(IMPR)=193.672 E(VDW )=692.303 E(ELEC)=-18564.684 | | E(HARM)=0.000 E(CDIH)=20.603 E(NCS )=0.000 E(NOE )=96.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=442.005 E(kin)=63.150 temperature=3.582 | | Etotal =434.587 grad(E)=0.540 E(BOND)=86.737 E(ANGL)=62.321 | | E(DIHE)=141.745 E(IMPR)=12.537 E(VDW )=103.660 E(ELEC)=269.897 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=11.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2102.598 E(kin)=8911.167 temperature=505.501 | | Etotal =-11013.765 grad(E)=34.804 E(BOND)=2792.538 E(ANGL)=2384.570 | | E(DIHE)=1912.962 E(IMPR)=187.560 E(VDW )=631.075 E(ELEC)=-18999.669 | | E(HARM)=0.000 E(CDIH)=10.996 E(NCS )=0.000 E(NOE )=66.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2012.669 E(kin)=8837.267 temperature=501.309 | | Etotal =-10849.936 grad(E)=35.219 E(BOND)=2793.433 E(ANGL)=2375.173 | | E(DIHE)=1932.153 E(IMPR)=196.528 E(VDW )=601.589 E(ELEC)=-18858.839 | | E(HARM)=0.000 E(CDIH)=20.772 E(NCS )=0.000 E(NOE )=89.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.420 E(kin)=53.967 temperature=3.061 | | Etotal =67.064 grad(E)=0.203 E(BOND)=42.747 E(ANGL)=41.654 | | E(DIHE)=15.588 E(IMPR)=9.347 E(VDW )=46.038 E(ELEC)=57.728 | | E(HARM)=0.000 E(CDIH)=4.635 E(NCS )=0.000 E(NOE )=12.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1461.566 E(kin)=8839.699 temperature=501.447 | | Etotal =-10301.265 grad(E)=35.761 E(BOND)=2871.341 E(ANGL)=2398.946 | | E(DIHE)=2038.267 E(IMPR)=194.029 E(VDW )=680.964 E(ELEC)=-18601.453 | | E(HARM)=0.000 E(CDIH)=20.624 E(NCS )=0.000 E(NOE )=96.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=463.184 E(kin)=62.083 temperature=3.522 | | Etotal =456.974 grad(E)=0.550 E(BOND)=87.626 E(ANGL)=60.795 | | E(DIHE)=138.633 E(IMPR)=12.220 E(VDW )=102.797 E(ELEC)=271.329 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=11.774 | | 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 621257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2264.669 E(kin)=8777.505 temperature=497.919 | | Etotal =-11042.174 grad(E)=35.053 E(BOND)=2855.570 E(ANGL)=2376.724 | | E(DIHE)=1928.246 E(IMPR)=202.826 E(VDW )=589.247 E(ELEC)=-19142.353 | | E(HARM)=0.000 E(CDIH)=23.396 E(NCS )=0.000 E(NOE )=124.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2198.182 E(kin)=8831.711 temperature=500.994 | | Etotal =-11029.893 grad(E)=35.072 E(BOND)=2775.399 E(ANGL)=2360.145 | | E(DIHE)=1916.226 E(IMPR)=200.685 E(VDW )=654.432 E(ELEC)=-19057.959 | | E(HARM)=0.000 E(CDIH)=18.328 E(NCS )=0.000 E(NOE )=102.850 | | 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)=38.592 E(kin)=48.535 temperature=2.753 | | Etotal =59.682 grad(E)=0.354 E(BOND)=51.951 E(ANGL)=33.037 | | E(DIHE)=16.948 E(IMPR)=4.960 E(VDW )=36.529 E(ELEC)=56.221 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=13.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1543.413 E(kin)=8838.811 temperature=501.397 | | Etotal =-10382.224 grad(E)=35.684 E(BOND)=2860.681 E(ANGL)=2394.635 | | E(DIHE)=2024.707 E(IMPR)=194.769 E(VDW )=678.016 E(ELEC)=-18652.176 | | E(HARM)=0.000 E(CDIH)=20.369 E(NCS )=0.000 E(NOE )=96.776 | | 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 450 steps ----------------------- | E(kin)+E(total)=494.427 E(kin)=60.779 temperature=3.448 | | Etotal =488.316 grad(E)=0.574 E(BOND)=89.634 E(ANGL)=59.627 | | E(DIHE)=136.333 E(IMPR)=11.826 E(VDW )=98.035 E(ELEC)=293.893 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=12.135 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 629921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2280.340 E(kin)=8833.987 temperature=501.123 | | Etotal =-11114.326 grad(E)=35.024 E(BOND)=2788.334 E(ANGL)=2371.293 | | E(DIHE)=1908.320 E(IMPR)=193.342 E(VDW )=669.196 E(ELEC)=-19135.931 | | E(HARM)=0.000 E(CDIH)=11.983 E(NCS )=0.000 E(NOE )=79.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2262.545 E(kin)=8817.625 temperature=500.195 | | Etotal =-11080.170 grad(E)=34.993 E(BOND)=2767.782 E(ANGL)=2381.200 | | E(DIHE)=1922.343 E(IMPR)=204.162 E(VDW )=623.820 E(ELEC)=-19096.813 | | E(HARM)=0.000 E(CDIH)=20.501 E(NCS )=0.000 E(NOE )=96.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.595 E(kin)=39.760 temperature=2.255 | | Etotal =41.353 grad(E)=0.178 E(BOND)=42.629 E(ANGL)=30.297 | | E(DIHE)=11.337 E(IMPR)=5.632 E(VDW )=22.955 E(ELEC)=43.606 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=10.868 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1615.326 E(kin)=8836.693 temperature=501.277 | | Etotal =-10452.019 grad(E)=35.615 E(BOND)=2851.391 E(ANGL)=2393.291 | | E(DIHE)=2014.471 E(IMPR)=195.708 E(VDW )=672.596 E(ELEC)=-18696.640 | | E(HARM)=0.000 E(CDIH)=20.382 E(NCS )=0.000 E(NOE )=96.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=516.314 E(kin)=59.356 temperature=3.367 | | Etotal =508.547 grad(E)=0.585 E(BOND)=90.494 E(ANGL)=57.514 | | E(DIHE)=132.981 E(IMPR)=11.704 E(VDW )=94.693 E(ELEC)=309.385 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=12.014 | | 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 638471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2231.635 E(kin)=8851.369 temperature=502.109 | | Etotal =-11083.004 grad(E)=34.914 E(BOND)=2764.863 E(ANGL)=2358.580 | | E(DIHE)=1901.478 E(IMPR)=208.787 E(VDW )=642.815 E(ELEC)=-19072.270 | | E(HARM)=0.000 E(CDIH)=18.250 E(NCS )=0.000 E(NOE )=94.492 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2284.727 E(kin)=8807.949 temperature=499.646 | | Etotal =-11092.676 grad(E)=34.976 E(BOND)=2768.959 E(ANGL)=2357.239 | | E(DIHE)=1913.297 E(IMPR)=194.704 E(VDW )=713.809 E(ELEC)=-19163.753 | | E(HARM)=0.000 E(CDIH)=24.963 E(NCS )=0.000 E(NOE )=98.107 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.481 E(kin)=43.738 temperature=2.481 | | Etotal =52.026 grad(E)=0.255 E(BOND)=45.474 E(ANGL)=40.969 | | E(DIHE)=5.861 E(IMPR)=7.562 E(VDW )=50.785 E(ELEC)=54.295 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=8.892 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1676.181 E(kin)=8834.080 temperature=501.129 | | Etotal =-10510.260 grad(E)=35.557 E(BOND)=2843.897 E(ANGL)=2390.014 | | E(DIHE)=2005.273 E(IMPR)=195.617 E(VDW )=676.343 E(ELEC)=-18739.105 | | E(HARM)=0.000 E(CDIH)=20.799 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 550 steps ----------------------- | E(kin)+E(total)=528.618 E(kin)=58.695 temperature=3.330 | | Etotal =518.918 grad(E)=0.593 E(BOND)=90.522 E(ANGL)=57.159 | | E(DIHE)=130.098 E(IMPR)=11.393 E(VDW )=92.339 E(ELEC)=324.527 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=11.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2365.698 E(kin)=8809.585 temperature=499.739 | | Etotal =-11175.283 grad(E)=35.031 E(BOND)=2816.187 E(ANGL)=2373.646 | | E(DIHE)=1869.496 E(IMPR)=193.682 E(VDW )=550.096 E(ELEC)=-19101.378 | | E(HARM)=0.000 E(CDIH)=34.084 E(NCS )=0.000 E(NOE )=88.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2273.503 E(kin)=8831.029 temperature=500.955 | | Etotal =-11104.532 grad(E)=34.891 E(BOND)=2756.406 E(ANGL)=2402.112 | | E(DIHE)=1881.874 E(IMPR)=199.661 E(VDW )=601.380 E(ELEC)=-19065.320 | | E(HARM)=0.000 E(CDIH)=23.023 E(NCS )=0.000 E(NOE )=96.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.848 E(kin)=45.515 temperature=2.582 | | Etotal =61.868 grad(E)=0.189 E(BOND)=43.455 E(ANGL)=41.819 | | E(DIHE)=12.413 E(IMPR)=5.712 E(VDW )=22.986 E(ELEC)=35.904 | | E(HARM)=0.000 E(CDIH)=4.316 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 600 steps ----------------------------- | E(kin)+E(total)=-1725.957 E(kin)=8833.825 temperature=501.114 | | Etotal =-10559.783 grad(E)=35.502 E(BOND)=2836.606 E(ANGL)=2391.022 | | E(DIHE)=1994.990 E(IMPR)=195.954 E(VDW )=670.096 E(ELEC)=-18766.289 | | E(HARM)=0.000 E(CDIH)=20.984 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 600 steps ----------------------- | E(kin)+E(total)=532.454 E(kin)=57.718 temperature=3.274 | | Etotal =523.577 grad(E)=0.599 E(BOND)=90.849 E(ANGL)=56.141 | | E(DIHE)=129.194 E(IMPR)=11.089 E(VDW )=91.045 E(ELEC)=323.694 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=11.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2419.760 E(kin)=8840.205 temperature=501.476 | | Etotal =-11259.965 grad(E)=34.703 E(BOND)=2756.807 E(ANGL)=2416.338 | | E(DIHE)=1880.344 E(IMPR)=219.746 E(VDW )=535.563 E(ELEC)=-19197.231 | | E(HARM)=0.000 E(CDIH)=24.896 E(NCS )=0.000 E(NOE )=103.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2405.836 E(kin)=8819.843 temperature=500.321 | | Etotal =-11225.678 grad(E)=34.855 E(BOND)=2735.165 E(ANGL)=2403.727 | | E(DIHE)=1873.493 E(IMPR)=211.918 E(VDW )=542.732 E(ELEC)=-19122.489 | | E(HARM)=0.000 E(CDIH)=25.512 E(NCS )=0.000 E(NOE )=104.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.690 E(kin)=32.615 temperature=1.850 | | Etotal =36.038 grad(E)=0.202 E(BOND)=44.247 E(ANGL)=22.952 | | E(DIHE)=10.404 E(IMPR)=9.944 E(VDW )=26.707 E(ELEC)=59.001 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=4.338 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1778.256 E(kin)=8832.750 temperature=501.053 | | Etotal =-10611.006 grad(E)=35.452 E(BOND)=2828.803 E(ANGL)=2391.999 | | E(DIHE)=1985.644 E(IMPR)=197.182 E(VDW )=660.299 E(ELEC)=-18793.689 | | E(HARM)=0.000 E(CDIH)=21.332 E(NCS )=0.000 E(NOE )=97.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=542.725 E(kin)=56.310 temperature=3.194 | | Etotal =533.508 grad(E)=0.603 E(BOND)=92.195 E(ANGL)=54.418 | | E(DIHE)=128.310 E(IMPR)=11.799 E(VDW )=94.118 E(ELEC)=325.569 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=11.224 | | 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 658140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2499.435 E(kin)=8778.367 temperature=497.968 | | Etotal =-11277.802 grad(E)=34.540 E(BOND)=2684.193 E(ANGL)=2378.241 | | E(DIHE)=1868.581 E(IMPR)=213.872 E(VDW )=627.127 E(ELEC)=-19178.249 | | E(HARM)=0.000 E(CDIH)=28.797 E(NCS )=0.000 E(NOE )=99.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2475.070 E(kin)=8822.546 temperature=500.474 | | Etotal =-11297.616 grad(E)=34.774 E(BOND)=2720.824 E(ANGL)=2373.603 | | E(DIHE)=1874.493 E(IMPR)=220.882 E(VDW )=573.757 E(ELEC)=-19182.602 | | E(HARM)=0.000 E(CDIH)=24.298 E(NCS )=0.000 E(NOE )=97.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.217 E(kin)=45.887 temperature=2.603 | | Etotal =47.491 grad(E)=0.190 E(BOND)=34.009 E(ANGL)=31.873 | | E(DIHE)=10.135 E(IMPR)=4.240 E(VDW )=38.468 E(ELEC)=48.959 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=8.542 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1828.028 E(kin)=8832.021 temperature=501.012 | | Etotal =-10660.049 grad(E)=35.404 E(BOND)=2821.090 E(ANGL)=2390.685 | | E(DIHE)=1977.705 E(IMPR)=198.875 E(VDW )=654.117 E(ELEC)=-18821.469 | | E(HARM)=0.000 E(CDIH)=21.544 E(NCS )=0.000 E(NOE )=97.404 | | 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 700 steps ----------------------- | E(kin)+E(total)=552.978 E(kin)=55.692 temperature=3.159 | | Etotal =543.810 grad(E)=0.609 E(BOND)=93.535 E(ANGL)=53.337 | | E(DIHE)=126.942 E(IMPR)=12.954 E(VDW )=93.957 E(ELEC)=329.587 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=11.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 663463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2469.189 E(kin)=8820.034 temperature=500.332 | | Etotal =-11289.223 grad(E)=34.639 E(BOND)=2704.021 E(ANGL)=2348.508 | | E(DIHE)=1900.373 E(IMPR)=203.456 E(VDW )=561.715 E(ELEC)=-19128.684 | | E(HARM)=0.000 E(CDIH)=26.035 E(NCS )=0.000 E(NOE )=95.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.680 E(kin)=8811.889 temperature=499.870 | | Etotal =-11268.569 grad(E)=34.827 E(BOND)=2729.831 E(ANGL)=2357.158 | | E(DIHE)=1888.081 E(IMPR)=207.137 E(VDW )=527.230 E(ELEC)=-19105.064 | | E(HARM)=0.000 E(CDIH)=26.230 E(NCS )=0.000 E(NOE )=100.828 | | 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)=29.014 E(kin)=37.707 temperature=2.139 | | Etotal =43.157 grad(E)=0.128 E(BOND)=38.507 E(ANGL)=24.874 | | E(DIHE)=17.519 E(IMPR)=4.258 E(VDW )=42.585 E(ELEC)=34.179 | | E(HARM)=0.000 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=13.701 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1869.938 E(kin)=8830.679 temperature=500.936 | | Etotal =-10700.617 grad(E)=35.365 E(BOND)=2815.006 E(ANGL)=2388.450 | | E(DIHE)=1971.730 E(IMPR)=199.425 E(VDW )=645.658 E(ELEC)=-18840.375 | | E(HARM)=0.000 E(CDIH)=21.856 E(NCS )=0.000 E(NOE )=97.632 | | 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 750 steps ----------------------- | E(kin)+E(total)=556.818 E(kin)=54.908 temperature=3.115 | | Etotal =546.973 grad(E)=0.607 E(BOND)=93.715 E(ANGL)=52.596 | | E(DIHE)=124.741 E(IMPR)=12.731 E(VDW )=96.758 E(ELEC)=326.294 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=11.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 666756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2517.878 E(kin)=8847.744 temperature=501.904 | | Etotal =-11365.623 grad(E)=35.006 E(BOND)=2712.822 E(ANGL)=2353.178 | | E(DIHE)=1879.974 E(IMPR)=197.808 E(VDW )=585.749 E(ELEC)=-19220.000 | | E(HARM)=0.000 E(CDIH)=25.508 E(NCS )=0.000 E(NOE )=99.337 | | 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)=-2485.861 E(kin)=8822.125 temperature=500.450 | | Etotal =-11307.986 grad(E)=34.884 E(BOND)=2727.860 E(ANGL)=2386.520 | | E(DIHE)=1895.799 E(IMPR)=207.962 E(VDW )=541.762 E(ELEC)=-19196.213 | | E(HARM)=0.000 E(CDIH)=24.341 E(NCS )=0.000 E(NOE )=103.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.154 E(kin)=31.782 temperature=1.803 | | Etotal =42.538 grad(E)=0.191 E(BOND)=41.851 E(ANGL)=24.623 | | E(DIHE)=8.397 E(IMPR)=4.240 E(VDW )=26.009 E(ELEC)=54.036 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=8.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1908.433 E(kin)=8830.144 temperature=500.905 | | Etotal =-10738.578 grad(E)=35.335 E(BOND)=2809.560 E(ANGL)=2388.330 | | E(DIHE)=1966.984 E(IMPR)=199.959 E(VDW )=639.164 E(ELEC)=-18862.615 | | E(HARM)=0.000 E(CDIH)=22.012 E(NCS )=0.000 E(NOE )=98.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=559.410 E(kin)=53.794 temperature=3.052 | | Etotal =549.735 grad(E)=0.601 E(BOND)=93.745 E(ANGL)=51.299 | | E(DIHE)=122.188 E(IMPR)=12.543 E(VDW )=97.220 E(ELEC)=327.742 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=11.243 | | 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 670276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2511.660 E(kin)=8914.879 temperature=505.712 | | Etotal =-11426.539 grad(E)=34.739 E(BOND)=2709.252 E(ANGL)=2287.792 | | E(DIHE)=1880.849 E(IMPR)=192.884 E(VDW )=531.551 E(ELEC)=-19144.560 | | E(HARM)=0.000 E(CDIH)=25.921 E(NCS )=0.000 E(NOE )=89.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2494.866 E(kin)=8813.908 temperature=499.984 | | Etotal =-11308.773 grad(E)=34.909 E(BOND)=2723.468 E(ANGL)=2393.365 | | E(DIHE)=1882.799 E(IMPR)=200.961 E(VDW )=531.057 E(ELEC)=-19157.716 | | E(HARM)=0.000 E(CDIH)=20.883 E(NCS )=0.000 E(NOE )=96.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.265 E(kin)=47.234 temperature=2.679 | | Etotal =51.751 grad(E)=0.248 E(BOND)=42.217 E(ANGL)=29.955 | | E(DIHE)=13.439 E(IMPR)=8.166 E(VDW )=25.348 E(ELEC)=34.854 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=6.787 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1942.930 E(kin)=8829.189 temperature=500.851 | | Etotal =-10772.119 grad(E)=35.310 E(BOND)=2804.495 E(ANGL)=2388.626 | | E(DIHE)=1962.032 E(IMPR)=200.018 E(VDW )=632.805 E(ELEC)=-18879.974 | | E(HARM)=0.000 E(CDIH)=21.945 E(NCS )=0.000 E(NOE )=97.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=560.013 E(kin)=53.567 temperature=3.039 | | Etotal =550.081 grad(E)=0.594 E(BOND)=93.735 E(ANGL)=50.309 | | E(DIHE)=120.228 E(IMPR)=12.331 E(VDW )=97.881 E(ELEC)=325.560 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=11.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2562.729 E(kin)=8793.522 temperature=498.828 | | Etotal =-11356.252 grad(E)=35.173 E(BOND)=2745.960 E(ANGL)=2344.610 | | E(DIHE)=1865.145 E(IMPR)=195.758 E(VDW )=453.968 E(ELEC)=-19099.148 | | E(HARM)=0.000 E(CDIH)=28.220 E(NCS )=0.000 E(NOE )=109.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2605.191 E(kin)=8818.764 temperature=500.260 | | Etotal =-11423.955 grad(E)=34.827 E(BOND)=2710.891 E(ANGL)=2343.017 | | E(DIHE)=1881.398 E(IMPR)=197.574 E(VDW )=451.353 E(ELEC)=-19131.817 | | E(HARM)=0.000 E(CDIH)=27.658 E(NCS )=0.000 E(NOE )=95.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.884 E(kin)=51.005 temperature=2.893 | | Etotal =58.546 grad(E)=0.167 E(BOND)=36.004 E(ANGL)=35.204 | | E(DIHE)=9.752 E(IMPR)=7.297 E(VDW )=21.283 E(ELEC)=41.271 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=7.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1979.722 E(kin)=8828.610 temperature=500.818 | | Etotal =-10808.332 grad(E)=35.283 E(BOND)=2799.295 E(ANGL)=2386.092 | | E(DIHE)=1957.552 E(IMPR)=199.882 E(VDW )=622.725 E(ELEC)=-18893.965 | | E(HARM)=0.000 E(CDIH)=22.263 E(NCS )=0.000 E(NOE )=97.825 | | 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 900 steps ----------------------- | E(kin)+E(total)=565.080 E(kin)=53.481 temperature=3.034 | | Etotal =555.214 grad(E)=0.589 E(BOND)=93.968 E(ANGL)=50.679 | | E(DIHE)=118.314 E(IMPR)=12.119 E(VDW )=103.928 E(ELEC)=321.751 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=10.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2598.364 E(kin)=8744.971 temperature=496.074 | | Etotal =-11343.335 grad(E)=34.961 E(BOND)=2739.036 E(ANGL)=2389.339 | | E(DIHE)=1854.158 E(IMPR)=220.736 E(VDW )=491.351 E(ELEC)=-19158.100 | | E(HARM)=0.000 E(CDIH)=25.992 E(NCS )=0.000 E(NOE )=94.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2557.338 E(kin)=8816.698 temperature=500.142 | | Etotal =-11374.035 grad(E)=34.858 E(BOND)=2719.439 E(ANGL)=2349.936 | | E(DIHE)=1872.886 E(IMPR)=201.410 E(VDW )=467.149 E(ELEC)=-19099.425 | | E(HARM)=0.000 E(CDIH)=24.192 E(NCS )=0.000 E(NOE )=90.376 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.411 E(kin)=45.730 temperature=2.594 | | Etotal =50.038 grad(E)=0.209 E(BOND)=35.754 E(ANGL)=30.664 | | E(DIHE)=13.302 E(IMPR)=8.257 E(VDW )=27.086 E(ELEC)=34.725 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=7.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2010.123 E(kin)=8827.983 temperature=500.783 | | Etotal =-10838.106 grad(E)=35.261 E(BOND)=2795.092 E(ANGL)=2384.189 | | E(DIHE)=1953.096 E(IMPR)=199.963 E(VDW )=614.536 E(ELEC)=-18904.779 | | E(HARM)=0.000 E(CDIH)=22.364 E(NCS )=0.000 E(NOE )=97.433 | | 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 950 steps ----------------------- | E(kin)+E(total)=564.960 E(kin)=53.168 temperature=3.016 | | Etotal =555.092 grad(E)=0.584 E(BOND)=93.544 E(ANGL)=50.476 | | E(DIHE)=116.740 E(IMPR)=11.952 E(VDW )=107.136 E(ELEC)=316.612 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=10.847 | | 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 678960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2539.375 E(kin)=8767.940 temperature=497.377 | | Etotal =-11307.315 grad(E)=35.175 E(BOND)=2744.381 E(ANGL)=2370.971 | | E(DIHE)=1852.815 E(IMPR)=207.623 E(VDW )=538.005 E(ELEC)=-19138.778 | | E(HARM)=0.000 E(CDIH)=24.391 E(NCS )=0.000 E(NOE )=93.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2558.141 E(kin)=8807.821 temperature=499.639 | | Etotal =-11365.961 grad(E)=34.895 E(BOND)=2725.256 E(ANGL)=2347.808 | | E(DIHE)=1859.193 E(IMPR)=203.336 E(VDW )=559.310 E(ELEC)=-19174.893 | | E(HARM)=0.000 E(CDIH)=21.969 E(NCS )=0.000 E(NOE )=92.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.049 E(kin)=39.494 temperature=2.240 | | Etotal =43.143 grad(E)=0.168 E(BOND)=35.377 E(ANGL)=38.273 | | E(DIHE)=6.599 E(IMPR)=5.838 E(VDW )=19.668 E(ELEC)=31.083 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=5.834 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2037.524 E(kin)=8826.975 temperature=500.725 | | Etotal =-10864.498 grad(E)=35.242 E(BOND)=2791.600 E(ANGL)=2382.370 | | E(DIHE)=1948.401 E(IMPR)=200.131 E(VDW )=611.775 E(ELEC)=-18918.284 | | E(HARM)=0.000 E(CDIH)=22.345 E(NCS )=0.000 E(NOE )=97.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=563.487 E(kin)=52.752 temperature=2.992 | | Etotal =553.217 grad(E)=0.576 E(BOND)=92.775 E(ANGL)=50.562 | | E(DIHE)=115.619 E(IMPR)=11.746 E(VDW )=105.206 E(ELEC)=314.237 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=10.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2468.432 E(kin)=8825.406 temperature=500.636 | | Etotal =-11293.838 grad(E)=34.832 E(BOND)=2770.454 E(ANGL)=2319.299 | | E(DIHE)=1884.104 E(IMPR)=206.239 E(VDW )=383.605 E(ELEC)=-18964.537 | | E(HARM)=0.000 E(CDIH)=21.028 E(NCS )=0.000 E(NOE )=85.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2543.913 E(kin)=8807.011 temperature=499.593 | | Etotal =-11350.924 grad(E)=34.861 E(BOND)=2728.047 E(ANGL)=2367.136 | | E(DIHE)=1862.701 E(IMPR)=213.116 E(VDW )=481.708 E(ELEC)=-19115.809 | | E(HARM)=0.000 E(CDIH)=22.627 E(NCS )=0.000 E(NOE )=89.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.704 E(kin)=41.160 temperature=2.335 | | Etotal =62.468 grad(E)=0.180 E(BOND)=36.878 E(ANGL)=37.199 | | E(DIHE)=15.828 E(IMPR)=4.519 E(VDW )=32.803 E(ELEC)=59.884 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=4.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2061.637 E(kin)=8826.024 temperature=500.672 | | Etotal =-10887.662 grad(E)=35.224 E(BOND)=2788.574 E(ANGL)=2381.644 | | E(DIHE)=1944.320 E(IMPR)=200.750 E(VDW )=605.581 E(ELEC)=-18927.690 | | E(HARM)=0.000 E(CDIH)=22.358 E(NCS )=0.000 E(NOE )=96.801 | | 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 1050 steps ----------------------- | E(kin)+E(total)=560.462 E(kin)=52.431 temperature=2.974 | | Etotal =549.901 grad(E)=0.569 E(BOND)=91.898 E(ANGL)=50.112 | | E(DIHE)=114.351 E(IMPR)=11.832 E(VDW )=106.582 E(ELEC)=309.811 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=10.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2555.467 E(kin)=8779.850 temperature=498.052 | | Etotal =-11335.317 grad(E)=34.585 E(BOND)=2751.603 E(ANGL)=2350.165 | | E(DIHE)=1850.689 E(IMPR)=214.315 E(VDW )=488.700 E(ELEC)=-19107.772 | | E(HARM)=0.000 E(CDIH)=26.530 E(NCS )=0.000 E(NOE )=90.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2529.113 E(kin)=8823.210 temperature=500.512 | | Etotal =-11352.323 grad(E)=34.786 E(BOND)=2727.350 E(ANGL)=2324.462 | | E(DIHE)=1858.139 E(IMPR)=209.497 E(VDW )=393.679 E(ELEC)=-18977.212 | | E(HARM)=0.000 E(CDIH)=21.311 E(NCS )=0.000 E(NOE )=90.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.342 E(kin)=45.505 temperature=2.581 | | Etotal =47.369 grad(E)=0.156 E(BOND)=43.373 E(ANGL)=42.915 | | E(DIHE)=8.936 E(IMPR)=6.533 E(VDW )=39.770 E(ELEC)=49.565 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=4.711 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2082.886 E(kin)=8825.896 temperature=500.664 | | Etotal =-10908.783 grad(E)=35.204 E(BOND)=2785.791 E(ANGL)=2379.045 | | E(DIHE)=1940.403 E(IMPR)=201.147 E(VDW )=595.949 E(ELEC)=-18929.941 | | E(HARM)=0.000 E(CDIH)=22.310 E(NCS )=0.000 E(NOE )=96.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=556.209 E(kin)=52.140 temperature=2.958 | | Etotal =546.000 grad(E)=0.564 E(BOND)=91.156 E(ANGL)=51.212 | | E(DIHE)=113.171 E(IMPR)=11.786 E(VDW )=113.418 E(ELEC)=303.048 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=10.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2534.172 E(kin)=8755.380 temperature=496.664 | | Etotal =-11289.551 grad(E)=34.768 E(BOND)=2769.220 E(ANGL)=2294.831 | | E(DIHE)=1880.966 E(IMPR)=204.785 E(VDW )=468.432 E(ELEC)=-19022.371 | | E(HARM)=0.000 E(CDIH)=17.300 E(NCS )=0.000 E(NOE )=97.285 | | 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)=-2526.860 E(kin)=8811.602 temperature=499.853 | | Etotal =-11338.461 grad(E)=34.755 E(BOND)=2724.838 E(ANGL)=2340.382 | | E(DIHE)=1864.678 E(IMPR)=207.292 E(VDW )=452.554 E(ELEC)=-19043.534 | | E(HARM)=0.000 E(CDIH)=21.267 E(NCS )=0.000 E(NOE )=94.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.886 E(kin)=44.372 temperature=2.517 | | Etotal =45.593 grad(E)=0.236 E(BOND)=47.720 E(ANGL)=44.477 | | E(DIHE)=14.471 E(IMPR)=7.157 E(VDW )=41.132 E(ELEC)=64.231 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=7.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2102.189 E(kin)=8825.275 temperature=500.629 | | Etotal =-10927.464 grad(E)=35.185 E(BOND)=2783.141 E(ANGL)=2377.364 | | E(DIHE)=1937.110 E(IMPR)=201.414 E(VDW )=589.715 E(ELEC)=-18934.880 | | E(HARM)=0.000 E(CDIH)=22.265 E(NCS )=0.000 E(NOE )=96.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=551.481 E(kin)=51.908 temperature=2.945 | | Etotal =541.224 grad(E)=0.562 E(BOND)=90.563 E(ANGL)=51.544 | | E(DIHE)=111.796 E(IMPR)=11.690 E(VDW )=115.035 E(ELEC)=297.593 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=10.411 | | 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 682899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2366.112 E(kin)=8848.854 temperature=501.967 | | Etotal =-11214.966 grad(E)=34.793 E(BOND)=2701.666 E(ANGL)=2328.217 | | E(DIHE)=1890.519 E(IMPR)=206.799 E(VDW )=378.975 E(ELEC)=-18865.444 | | E(HARM)=0.000 E(CDIH)=26.548 E(NCS )=0.000 E(NOE )=117.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2437.313 E(kin)=8795.107 temperature=498.918 | | Etotal =-11232.420 grad(E)=34.881 E(BOND)=2730.655 E(ANGL)=2396.979 | | E(DIHE)=1866.614 E(IMPR)=210.125 E(VDW )=453.489 E(ELEC)=-19015.622 | | E(HARM)=0.000 E(CDIH)=26.915 E(NCS )=0.000 E(NOE )=98.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.965 E(kin)=40.294 temperature=2.286 | | Etotal =46.960 grad(E)=0.156 E(BOND)=33.780 E(ANGL)=35.878 | | E(DIHE)=14.499 E(IMPR)=3.909 E(VDW )=42.780 E(ELEC)=61.926 | | E(HARM)=0.000 E(CDIH)=7.401 E(NCS )=0.000 E(NOE )=9.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2116.153 E(kin)=8824.018 temperature=500.558 | | Etotal =-10940.171 grad(E)=35.172 E(BOND)=2780.954 E(ANGL)=2378.182 | | E(DIHE)=1934.173 E(IMPR)=201.777 E(VDW )=584.039 E(ELEC)=-18938.244 | | E(HARM)=0.000 E(CDIH)=22.459 E(NCS )=0.000 E(NOE )=96.490 | | 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 1200 steps ----------------------- | E(kin)+E(total)=544.056 E(kin)=51.828 temperature=2.940 | | Etotal =533.407 grad(E)=0.554 E(BOND)=89.541 E(ANGL)=51.138 | | E(DIHE)=110.385 E(IMPR)=11.603 E(VDW )=116.185 E(ELEC)=292.047 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=10.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2246.413 E(kin)=8839.472 temperature=501.434 | | Etotal =-11085.885 grad(E)=35.259 E(BOND)=2777.731 E(ANGL)=2339.603 | | E(DIHE)=1874.895 E(IMPR)=184.813 E(VDW )=378.998 E(ELEC)=-18761.487 | | E(HARM)=0.000 E(CDIH)=18.863 E(NCS )=0.000 E(NOE )=100.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.997 E(kin)=8800.761 temperature=499.238 | | Etotal =-11126.758 grad(E)=35.013 E(BOND)=2738.137 E(ANGL)=2378.309 | | E(DIHE)=1872.742 E(IMPR)=200.962 E(VDW )=320.881 E(ELEC)=-18751.824 | | E(HARM)=0.000 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=95.123 | | 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)=62.451 E(kin)=46.070 temperature=2.613 | | Etotal =77.207 grad(E)=0.205 E(BOND)=36.194 E(ANGL)=36.093 | | E(DIHE)=9.884 E(IMPR)=8.046 E(VDW )=31.033 E(ELEC)=57.853 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2124.547 E(kin)=8823.088 temperature=500.505 | | Etotal =-10947.634 grad(E)=35.166 E(BOND)=2779.241 E(ANGL)=2378.187 | | E(DIHE)=1931.716 E(IMPR)=201.745 E(VDW )=573.512 E(ELEC)=-18930.788 | | E(HARM)=0.000 E(CDIH)=22.317 E(NCS )=0.000 E(NOE )=96.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=534.794 E(kin)=51.811 temperature=2.939 | | Etotal =524.135 grad(E)=0.545 E(BOND)=88.429 E(ANGL)=50.622 | | E(DIHE)=108.841 E(IMPR)=11.483 E(VDW )=125.127 E(ELEC)=288.701 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=10.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2242.117 E(kin)=8887.984 temperature=504.186 | | Etotal =-11130.102 grad(E)=35.107 E(BOND)=2714.682 E(ANGL)=2376.045 | | E(DIHE)=1877.196 E(IMPR)=198.469 E(VDW )=323.674 E(ELEC)=-18742.899 | | E(HARM)=0.000 E(CDIH)=20.170 E(NCS )=0.000 E(NOE )=102.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2271.925 E(kin)=8814.849 temperature=500.038 | | Etotal =-11086.774 grad(E)=35.026 E(BOND)=2740.581 E(ANGL)=2396.819 | | E(DIHE)=1878.713 E(IMPR)=191.570 E(VDW )=318.883 E(ELEC)=-18730.538 | | E(HARM)=0.000 E(CDIH)=20.540 E(NCS )=0.000 E(NOE )=96.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.438 E(kin)=45.110 temperature=2.559 | | Etotal =50.376 grad(E)=0.244 E(BOND)=46.086 E(ANGL)=35.768 | | E(DIHE)=10.603 E(IMPR)=4.426 E(VDW )=39.453 E(ELEC)=60.933 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=9.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2130.215 E(kin)=8822.771 temperature=500.487 | | Etotal =-10952.986 grad(E)=35.160 E(BOND)=2777.754 E(ANGL)=2378.903 | | E(DIHE)=1929.677 E(IMPR)=201.353 E(VDW )=563.719 E(ELEC)=-18923.086 | | E(HARM)=0.000 E(CDIH)=22.248 E(NCS )=0.000 E(NOE )=96.444 | | 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 1300 steps ----------------------- | E(kin)+E(total)=525.199 E(kin)=51.594 temperature=2.927 | | Etotal =514.748 grad(E)=0.537 E(BOND)=87.498 E(ANGL)=50.260 | | E(DIHE)=107.233 E(IMPR)=11.462 E(VDW )=132.334 E(ELEC)=285.951 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=10.227 | | 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 683746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2498.187 E(kin)=8823.783 temperature=500.544 | | Etotal =-11321.970 grad(E)=34.701 E(BOND)=2701.159 E(ANGL)=2352.740 | | E(DIHE)=1835.642 E(IMPR)=187.477 E(VDW )=358.547 E(ELEC)=-18876.825 | | E(HARM)=0.000 E(CDIH)=23.119 E(NCS )=0.000 E(NOE )=96.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2404.794 E(kin)=8843.860 temperature=501.683 | | Etotal =-11248.654 grad(E)=34.931 E(BOND)=2741.393 E(ANGL)=2355.383 | | E(DIHE)=1871.308 E(IMPR)=191.102 E(VDW )=348.631 E(ELEC)=-18871.836 | | E(HARM)=0.000 E(CDIH)=21.579 E(NCS )=0.000 E(NOE )=93.786 | | 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)=65.422 E(kin)=46.727 temperature=2.651 | | Etotal =67.353 grad(E)=0.290 E(BOND)=38.919 E(ANGL)=36.462 | | E(DIHE)=14.783 E(IMPR)=6.463 E(VDW )=15.290 E(ELEC)=54.491 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2140.385 E(kin)=8823.552 temperature=500.531 | | Etotal =-10963.936 grad(E)=35.152 E(BOND)=2776.408 E(ANGL)=2378.032 | | E(DIHE)=1927.515 E(IMPR)=200.974 E(VDW )=555.753 E(ELEC)=-18921.188 | | E(HARM)=0.000 E(CDIH)=22.224 E(NCS )=0.000 E(NOE )=96.346 | | 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 1350 steps ----------------------- | E(kin)+E(total)=518.137 E(kin)=51.576 temperature=2.926 | | Etotal =508.368 grad(E)=0.532 E(BOND)=86.461 E(ANGL)=50.015 | | E(DIHE)=105.842 E(IMPR)=11.481 E(VDW )=136.096 E(ELEC)=280.969 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=10.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2441.139 E(kin)=8843.113 temperature=501.641 | | Etotal =-11284.252 grad(E)=34.406 E(BOND)=2740.660 E(ANGL)=2349.574 | | E(DIHE)=1862.307 E(IMPR)=195.440 E(VDW )=531.258 E(ELEC)=-19066.557 | | E(HARM)=0.000 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=94.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2413.526 E(kin)=8806.481 temperature=499.563 | | Etotal =-11220.007 grad(E)=34.886 E(BOND)=2736.186 E(ANGL)=2340.681 | | E(DIHE)=1848.856 E(IMPR)=188.207 E(VDW )=440.471 E(ELEC)=-18887.433 | | E(HARM)=0.000 E(CDIH)=20.793 E(NCS )=0.000 E(NOE )=92.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.449 E(kin)=53.903 temperature=3.058 | | Etotal =54.101 grad(E)=0.361 E(BOND)=34.341 E(ANGL)=43.748 | | E(DIHE)=7.141 E(IMPR)=7.606 E(VDW )=44.046 E(ELEC)=77.172 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=6.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2150.140 E(kin)=8822.942 temperature=500.497 | | Etotal =-10973.082 grad(E)=35.142 E(BOND)=2774.971 E(ANGL)=2376.698 | | E(DIHE)=1924.706 E(IMPR)=200.518 E(VDW )=551.636 E(ELEC)=-18919.982 | | E(HARM)=0.000 E(CDIH)=22.173 E(NCS )=0.000 E(NOE )=96.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=511.353 E(kin)=51.758 temperature=2.936 | | Etotal =501.568 grad(E)=0.529 E(BOND)=85.477 E(ANGL)=50.285 | | E(DIHE)=104.964 E(IMPR)=11.609 E(VDW )=135.601 E(ELEC)=276.362 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=10.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2579.996 E(kin)=8850.627 temperature=502.067 | | Etotal =-11430.623 grad(E)=34.332 E(BOND)=2754.898 E(ANGL)=2347.664 | | E(DIHE)=1866.080 E(IMPR)=186.719 E(VDW )=325.326 E(ELEC)=-19031.818 | | E(HARM)=0.000 E(CDIH)=15.635 E(NCS )=0.000 E(NOE )=104.873 | | 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)=-2483.912 E(kin)=8831.573 temperature=500.986 | | Etotal =-11315.486 grad(E)=34.847 E(BOND)=2731.550 E(ANGL)=2357.598 | | E(DIHE)=1865.388 E(IMPR)=190.398 E(VDW )=408.286 E(ELEC)=-18983.220 | | E(HARM)=0.000 E(CDIH)=17.940 E(NCS )=0.000 E(NOE )=96.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.307 E(kin)=45.655 temperature=2.590 | | Etotal =74.906 grad(E)=0.309 E(BOND)=41.760 E(ANGL)=51.891 | | E(DIHE)=10.042 E(IMPR)=6.617 E(VDW )=91.355 E(ELEC)=57.368 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=13.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2161.649 E(kin)=8823.240 temperature=500.514 | | Etotal =-10984.889 grad(E)=35.132 E(BOND)=2773.474 E(ANGL)=2376.040 | | E(DIHE)=1922.661 E(IMPR)=200.169 E(VDW )=546.692 E(ELEC)=-18922.163 | | E(HARM)=0.000 E(CDIH)=22.027 E(NCS )=0.000 E(NOE )=96.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=506.238 E(kin)=51.583 temperature=2.926 | | Etotal =496.983 grad(E)=0.526 E(BOND)=84.719 E(ANGL)=50.462 | | E(DIHE)=103.721 E(IMPR)=11.621 E(VDW )=136.841 E(ELEC)=272.009 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=10.197 | | 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 686642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2466.781 E(kin)=8786.740 temperature=498.443 | | Etotal =-11253.521 grad(E)=34.561 E(BOND)=2756.417 E(ANGL)=2371.766 | | E(DIHE)=1849.733 E(IMPR)=187.096 E(VDW )=430.427 E(ELEC)=-18957.569 | | E(HARM)=0.000 E(CDIH)=16.921 E(NCS )=0.000 E(NOE )=91.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2518.844 E(kin)=8799.547 temperature=499.170 | | Etotal =-11318.391 grad(E)=34.755 E(BOND)=2706.375 E(ANGL)=2352.266 | | E(DIHE)=1860.032 E(IMPR)=181.722 E(VDW )=336.995 E(ELEC)=-18877.055 | | E(HARM)=0.000 E(CDIH)=18.312 E(NCS )=0.000 E(NOE )=102.961 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.990 E(kin)=63.489 temperature=3.602 | | Etotal =82.745 grad(E)=0.368 E(BOND)=41.014 E(ANGL)=47.181 | | E(DIHE)=9.326 E(IMPR)=8.293 E(VDW )=26.470 E(ELEC)=67.508 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=8.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2173.556 E(kin)=8822.450 temperature=500.469 | | Etotal =-10996.006 grad(E)=35.120 E(BOND)=2771.237 E(ANGL)=2375.247 | | E(DIHE)=1920.573 E(IMPR)=199.554 E(VDW )=539.703 E(ELEC)=-18920.659 | | E(HARM)=0.000 E(CDIH)=21.903 E(NCS )=0.000 E(NOE )=96.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=501.946 E(kin)=52.198 temperature=2.961 | | Etotal =492.515 grad(E)=0.526 E(BOND)=84.494 E(ANGL)=50.536 | | E(DIHE)=102.610 E(IMPR)=11.992 E(VDW )=139.791 E(ELEC)=267.843 | | E(HARM)=0.000 E(CDIH)=5.805 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 687956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2597.482 E(kin)=8802.479 temperature=499.336 | | Etotal =-11399.960 grad(E)=34.619 E(BOND)=2703.113 E(ANGL)=2467.546 | | E(DIHE)=1828.532 E(IMPR)=195.577 E(VDW )=481.402 E(ELEC)=-19194.154 | | E(HARM)=0.000 E(CDIH)=24.701 E(NCS )=0.000 E(NOE )=93.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2524.472 E(kin)=8831.757 temperature=500.997 | | Etotal =-11356.229 grad(E)=34.694 E(BOND)=2706.856 E(ANGL)=2393.336 | | E(DIHE)=1842.382 E(IMPR)=197.376 E(VDW )=418.586 E(ELEC)=-19036.567 | | E(HARM)=0.000 E(CDIH)=23.430 E(NCS )=0.000 E(NOE )=98.373 | | 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)=57.975 E(kin)=41.113 temperature=2.332 | | Etotal =68.806 grad(E)=0.215 E(BOND)=43.226 E(ANGL)=56.131 | | E(DIHE)=7.953 E(IMPR)=11.463 E(VDW )=39.647 E(ELEC)=88.828 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=6.784 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2184.875 E(kin)=8822.750 temperature=500.486 | | Etotal =-11007.626 grad(E)=35.106 E(BOND)=2769.160 E(ANGL)=2375.831 | | E(DIHE)=1918.051 E(IMPR)=199.484 E(VDW )=535.796 E(ELEC)=-18924.398 | | E(HARM)=0.000 E(CDIH)=21.952 E(NCS )=0.000 E(NOE )=96.499 | | 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 1550 steps ----------------------- | E(kin)+E(total)=497.770 E(kin)=51.903 temperature=2.944 | | Etotal =488.825 grad(E)=0.524 E(BOND)=84.253 E(ANGL)=50.827 | | E(DIHE)=101.892 E(IMPR)=11.981 E(VDW )=139.355 E(ELEC)=264.764 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=10.136 | | 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 688454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2526.997 E(kin)=8830.516 temperature=500.926 | | Etotal =-11357.513 grad(E)=34.961 E(BOND)=2665.057 E(ANGL)=2401.053 | | E(DIHE)=1833.788 E(IMPR)=182.286 E(VDW )=379.847 E(ELEC)=-18930.260 | | E(HARM)=0.000 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=98.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2571.472 E(kin)=8807.072 temperature=499.596 | | Etotal =-11378.544 grad(E)=34.677 E(BOND)=2701.499 E(ANGL)=2409.859 | | E(DIHE)=1827.961 E(IMPR)=191.571 E(VDW )=433.942 E(ELEC)=-19062.271 | | E(HARM)=0.000 E(CDIH)=16.010 E(NCS )=0.000 E(NOE )=102.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.279 E(kin)=47.759 temperature=2.709 | | Etotal =62.282 grad(E)=0.215 E(BOND)=43.847 E(ANGL)=45.292 | | E(DIHE)=11.627 E(IMPR)=5.889 E(VDW )=29.626 E(ELEC)=88.137 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=11.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2196.957 E(kin)=8822.260 temperature=500.458 | | Etotal =-11019.217 grad(E)=35.093 E(BOND)=2767.046 E(ANGL)=2376.894 | | E(DIHE)=1915.235 E(IMPR)=199.236 E(VDW )=532.613 E(ELEC)=-18928.707 | | E(HARM)=0.000 E(CDIH)=21.766 E(NCS )=0.000 E(NOE )=96.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=494.588 E(kin)=51.851 temperature=2.941 | | Etotal =485.561 grad(E)=0.523 E(BOND)=84.116 E(ANGL)=51.008 | | E(DIHE)=101.526 E(IMPR)=11.918 E(VDW )=138.400 E(ELEC)=262.159 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=10.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2459.831 E(kin)=8728.134 temperature=495.119 | | Etotal =-11187.965 grad(E)=35.102 E(BOND)=2705.935 E(ANGL)=2499.652 | | E(DIHE)=1832.217 E(IMPR)=202.661 E(VDW )=443.937 E(ELEC)=-18992.206 | | E(HARM)=0.000 E(CDIH)=17.241 E(NCS )=0.000 E(NOE )=102.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.362 E(kin)=8803.486 temperature=499.393 | | Etotal =-11267.849 grad(E)=34.800 E(BOND)=2706.888 E(ANGL)=2399.901 | | E(DIHE)=1834.487 E(IMPR)=193.212 E(VDW )=421.059 E(ELEC)=-18936.662 | | E(HARM)=0.000 E(CDIH)=18.965 E(NCS )=0.000 E(NOE )=94.302 | | 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)=54.987 E(kin)=59.790 temperature=3.392 | | Etotal =71.724 grad(E)=0.212 E(BOND)=35.420 E(ANGL)=43.332 | | E(DIHE)=6.768 E(IMPR)=8.397 E(VDW )=25.346 E(ELEC)=50.035 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2205.060 E(kin)=8821.691 temperature=500.426 | | Etotal =-11026.751 grad(E)=35.084 E(BOND)=2765.223 E(ANGL)=2377.591 | | E(DIHE)=1912.789 E(IMPR)=199.054 E(VDW )=529.232 E(ELEC)=-18928.948 | | E(HARM)=0.000 E(CDIH)=21.682 E(NCS )=0.000 E(NOE )=96.626 | | 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 1650 steps ----------------------- | E(kin)+E(total)=489.283 E(kin)=52.208 temperature=2.962 | | Etotal =480.205 grad(E)=0.518 E(BOND)=83.698 E(ANGL)=50.945 | | E(DIHE)=100.937 E(IMPR)=11.872 E(VDW )=137.693 E(ELEC)=258.307 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=10.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2410.861 E(kin)=8821.684 temperature=500.425 | | Etotal =-11232.545 grad(E)=34.802 E(BOND)=2645.394 E(ANGL)=2502.777 | | E(DIHE)=1857.742 E(IMPR)=198.171 E(VDW )=305.241 E(ELEC)=-18850.139 | | E(HARM)=0.000 E(CDIH)=18.124 E(NCS )=0.000 E(NOE )=90.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2457.232 E(kin)=8809.859 temperature=499.755 | | Etotal =-11267.090 grad(E)=34.777 E(BOND)=2708.103 E(ANGL)=2433.974 | | E(DIHE)=1842.670 E(IMPR)=206.922 E(VDW )=405.138 E(ELEC)=-18994.520 | | E(HARM)=0.000 E(CDIH)=20.730 E(NCS )=0.000 E(NOE )=109.893 | | 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)=31.248 E(kin)=56.767 temperature=3.220 | | Etotal =62.514 grad(E)=0.281 E(BOND)=42.829 E(ANGL)=44.702 | | E(DIHE)=8.456 E(IMPR)=8.842 E(VDW )=41.458 E(ELEC)=57.399 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=8.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2212.477 E(kin)=8821.343 temperature=500.406 | | Etotal =-11033.820 grad(E)=35.075 E(BOND)=2763.543 E(ANGL)=2379.249 | | E(DIHE)=1910.726 E(IMPR)=199.285 E(VDW )=525.582 E(ELEC)=-18930.876 | | E(HARM)=0.000 E(CDIH)=21.654 E(NCS )=0.000 E(NOE )=97.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=483.943 E(kin)=52.386 temperature=2.972 | | Etotal =474.951 grad(E)=0.516 E(BOND)=83.346 E(ANGL)=51.659 | | E(DIHE)=100.155 E(IMPR)=11.869 E(VDW )=137.447 E(ELEC)=254.911 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=10.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2602.526 E(kin)=8765.947 temperature=497.264 | | Etotal =-11368.474 grad(E)=34.706 E(BOND)=2656.386 E(ANGL)=2455.332 | | E(DIHE)=1820.832 E(IMPR)=191.027 E(VDW )=259.645 E(ELEC)=-18864.224 | | E(HARM)=0.000 E(CDIH)=23.538 E(NCS )=0.000 E(NOE )=88.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2533.610 E(kin)=8836.753 temperature=501.280 | | Etotal =-11370.363 grad(E)=34.660 E(BOND)=2683.384 E(ANGL)=2412.006 | | E(DIHE)=1839.700 E(IMPR)=190.667 E(VDW )=225.267 E(ELEC)=-18839.681 | | E(HARM)=0.000 E(CDIH)=25.369 E(NCS )=0.000 E(NOE )=92.924 | | 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)=60.658 E(kin)=42.377 temperature=2.404 | | Etotal =59.591 grad(E)=0.144 E(BOND)=35.200 E(ANGL)=44.181 | | E(DIHE)=14.863 E(IMPR)=4.343 E(VDW )=33.004 E(ELEC)=27.035 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=4.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2221.652 E(kin)=8821.784 temperature=500.431 | | Etotal =-11043.435 grad(E)=35.063 E(BOND)=2761.253 E(ANGL)=2380.185 | | E(DIHE)=1908.697 E(IMPR)=199.039 E(VDW )=517.002 E(ELEC)=-18928.271 | | E(HARM)=0.000 E(CDIH)=21.760 E(NCS )=0.000 E(NOE )=96.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=480.080 E(kin)=52.190 temperature=2.961 | | Etotal =471.570 grad(E)=0.513 E(BOND)=83.437 E(ANGL)=51.749 | | E(DIHE)=99.452 E(IMPR)=11.808 E(VDW )=144.521 E(ELEC)=251.744 | | E(HARM)=0.000 E(CDIH)=5.857 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 687694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2493.290 E(kin)=8799.403 temperature=499.161 | | Etotal =-11292.693 grad(E)=34.873 E(BOND)=2702.772 E(ANGL)=2417.046 | | E(DIHE)=1848.731 E(IMPR)=190.161 E(VDW )=445.133 E(ELEC)=-19006.693 | | E(HARM)=0.000 E(CDIH)=20.220 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2577.358 E(kin)=8801.151 temperature=499.261 | | Etotal =-11378.509 grad(E)=34.697 E(BOND)=2697.098 E(ANGL)=2399.025 | | E(DIHE)=1836.930 E(IMPR)=192.136 E(VDW )=369.855 E(ELEC)=-18997.711 | | E(HARM)=0.000 E(CDIH)=19.948 E(NCS )=0.000 E(NOE )=104.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.232 E(kin)=44.768 temperature=2.540 | | Etotal =54.619 grad(E)=0.171 E(BOND)=30.245 E(ANGL)=41.708 | | E(DIHE)=12.281 E(IMPR)=4.204 E(VDW )=60.979 E(ELEC)=58.420 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=7.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2231.533 E(kin)=8821.210 temperature=500.398 | | Etotal =-11052.743 grad(E)=35.053 E(BOND)=2759.471 E(ANGL)=2380.709 | | E(DIHE)=1906.703 E(IMPR)=198.847 E(VDW )=512.915 E(ELEC)=-18930.200 | | E(HARM)=0.000 E(CDIH)=21.709 E(NCS )=0.000 E(NOE )=97.103 | | 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 1800 steps ----------------------- | E(kin)+E(total)=476.975 E(kin)=52.109 temperature=2.956 | | Etotal =468.312 grad(E)=0.511 E(BOND)=83.096 E(ANGL)=51.589 | | E(DIHE)=98.789 E(IMPR)=11.719 E(VDW )=144.894 E(ELEC)=248.675 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=10.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2453.877 E(kin)=8769.437 temperature=497.462 | | Etotal =-11223.313 grad(E)=35.129 E(BOND)=2756.406 E(ANGL)=2419.723 | | E(DIHE)=1837.156 E(IMPR)=194.471 E(VDW )=317.299 E(ELEC)=-18854.037 | | E(HARM)=0.000 E(CDIH)=13.455 E(NCS )=0.000 E(NOE )=92.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2445.366 E(kin)=8810.826 temperature=499.809 | | Etotal =-11256.193 grad(E)=34.802 E(BOND)=2713.265 E(ANGL)=2398.335 | | E(DIHE)=1845.047 E(IMPR)=202.753 E(VDW )=334.195 E(ELEC)=-18865.039 | | E(HARM)=0.000 E(CDIH)=20.949 E(NCS )=0.000 E(NOE )=94.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.255 E(kin)=46.877 temperature=2.659 | | Etotal =47.471 grad(E)=0.262 E(BOND)=46.750 E(ANGL)=26.836 | | E(DIHE)=6.307 E(IMPR)=5.874 E(VDW )=40.910 E(ELEC)=62.249 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=6.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2237.312 E(kin)=8820.930 temperature=500.383 | | Etotal =-11058.242 grad(E)=35.046 E(BOND)=2758.222 E(ANGL)=2381.185 | | E(DIHE)=1905.037 E(IMPR)=198.953 E(VDW )=508.084 E(ELEC)=-18928.439 | | E(HARM)=0.000 E(CDIH)=21.689 E(NCS )=0.000 E(NOE )=97.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=471.772 E(kin)=52.001 temperature=2.950 | | Etotal =463.183 grad(E)=0.507 E(BOND)=82.665 E(ANGL)=51.158 | | E(DIHE)=97.962 E(IMPR)=11.617 E(VDW )=145.986 E(ELEC)=245.733 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=10.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2356.551 E(kin)=8826.140 temperature=500.678 | | Etotal =-11182.691 grad(E)=34.874 E(BOND)=2694.654 E(ANGL)=2466.135 | | E(DIHE)=1854.462 E(IMPR)=193.408 E(VDW )=262.939 E(ELEC)=-18754.689 | | E(HARM)=0.000 E(CDIH)=19.157 E(NCS )=0.000 E(NOE )=81.242 | | 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)=-2397.781 E(kin)=8802.525 temperature=499.339 | | Etotal =-11200.307 grad(E)=34.880 E(BOND)=2726.449 E(ANGL)=2442.799 | | E(DIHE)=1844.575 E(IMPR)=195.710 E(VDW )=364.203 E(ELEC)=-18890.101 | | E(HARM)=0.000 E(CDIH)=21.885 E(NCS )=0.000 E(NOE )=94.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.103 E(kin)=46.578 temperature=2.642 | | Etotal =54.620 grad(E)=0.236 E(BOND)=43.374 E(ANGL)=39.856 | | E(DIHE)=9.091 E(IMPR)=3.826 E(VDW )=37.262 E(ELEC)=51.607 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=7.785 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2241.535 E(kin)=8820.445 temperature=500.355 | | Etotal =-11061.980 grad(E)=35.042 E(BOND)=2757.386 E(ANGL)=2382.806 | | E(DIHE)=1903.446 E(IMPR)=198.867 E(VDW )=504.298 E(ELEC)=-18927.430 | | E(HARM)=0.000 E(CDIH)=21.694 E(NCS )=0.000 E(NOE )=96.952 | | 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 1900 steps ----------------------- | E(kin)+E(total)=466.270 E(kin)=51.950 temperature=2.947 | | Etotal =457.699 grad(E)=0.503 E(BOND)=82.031 E(ANGL)=51.840 | | E(DIHE)=97.159 E(IMPR)=11.492 E(VDW )=146.007 E(ELEC)=242.700 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=10.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2313.070 E(kin)=8788.695 temperature=498.554 | | Etotal =-11101.765 grad(E)=34.448 E(BOND)=2684.028 E(ANGL)=2496.504 | | E(DIHE)=1885.667 E(IMPR)=200.626 E(VDW )=375.698 E(ELEC)=-18862.679 | | E(HARM)=0.000 E(CDIH)=19.722 E(NCS )=0.000 E(NOE )=98.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2410.381 E(kin)=8806.363 temperature=499.556 | | Etotal =-11216.744 grad(E)=34.774 E(BOND)=2700.778 E(ANGL)=2432.788 | | E(DIHE)=1861.460 E(IMPR)=201.598 E(VDW )=264.578 E(ELEC)=-18792.773 | | E(HARM)=0.000 E(CDIH)=19.052 E(NCS )=0.000 E(NOE )=95.776 | | 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)=38.062 E(kin)=71.094 temperature=4.033 | | Etotal =84.214 grad(E)=0.348 E(BOND)=48.948 E(ANGL)=45.634 | | E(DIHE)=15.244 E(IMPR)=6.625 E(VDW )=63.259 E(ELEC)=78.720 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=5.728 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2245.864 E(kin)=8820.084 temperature=500.335 | | Etotal =-11065.949 grad(E)=35.035 E(BOND)=2755.934 E(ANGL)=2384.088 | | E(DIHE)=1902.369 E(IMPR)=198.937 E(VDW )=498.151 E(ELEC)=-18923.977 | | E(HARM)=0.000 E(CDIH)=21.626 E(NCS )=0.000 E(NOE )=96.922 | | 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 1950 steps ----------------------- | E(kin)+E(total)=461.067 E(kin)=52.575 temperature=2.982 | | Etotal =452.655 grad(E)=0.501 E(BOND)=81.841 E(ANGL)=52.290 | | E(DIHE)=96.166 E(IMPR)=11.401 E(VDW )=149.365 E(ELEC)=240.842 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=10.047 | | 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 686732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2591.714 E(kin)=8918.731 temperature=505.930 | | Etotal =-11510.444 grad(E)=33.893 E(BOND)=2638.646 E(ANGL)=2309.675 | | E(DIHE)=1846.027 E(IMPR)=194.978 E(VDW )=415.990 E(ELEC)=-19039.817 | | E(HARM)=0.000 E(CDIH)=20.049 E(NCS )=0.000 E(NOE )=104.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2451.778 E(kin)=8851.567 temperature=502.121 | | Etotal =-11303.345 grad(E)=34.679 E(BOND)=2701.034 E(ANGL)=2415.837 | | E(DIHE)=1861.692 E(IMPR)=196.361 E(VDW )=400.854 E(ELEC)=-19000.742 | | E(HARM)=0.000 E(CDIH)=19.039 E(NCS )=0.000 E(NOE )=102.580 | | 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)=102.526 E(kin)=60.409 temperature=3.427 | | Etotal =115.186 grad(E)=0.412 E(BOND)=43.343 E(ANGL)=42.473 | | E(DIHE)=14.609 E(IMPR)=3.654 E(VDW )=11.606 E(ELEC)=54.423 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=9.854 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2251.012 E(kin)=8820.871 temperature=500.379 | | Etotal =-11071.883 grad(E)=35.026 E(BOND)=2754.562 E(ANGL)=2384.882 | | E(DIHE)=1901.352 E(IMPR)=198.873 E(VDW )=495.719 E(ELEC)=-18925.896 | | E(HARM)=0.000 E(CDIH)=21.562 E(NCS )=0.000 E(NOE )=97.063 | | 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 2000 steps ----------------------- | E(kin)+E(total)=456.689 E(kin)=53.013 temperature=3.007 | | Etotal =448.865 grad(E)=0.502 E(BOND)=81.554 E(ANGL)=52.303 | | E(DIHE)=95.196 E(IMPR)=11.280 E(VDW )=148.277 E(ELEC)=238.269 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=10.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.04014 -0.03057 0.00168 ang. mom. [amu A/ps] :-128623.40513-169964.98495 636008.91791 kin. ener. [Kcal/mol] : 0.90054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/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 14992 exclusions, 5043 interactions(1-4) and 9949 GB exclusions NBONDS: found 686600 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)=-1530.108 E(kin)=8653.200 temperature=490.868 | | Etotal =-10183.308 grad(E)=33.510 E(BOND)=2595.174 E(ANGL)=2371.608 | | E(DIHE)=3076.712 E(IMPR)=272.969 E(VDW )=415.990 E(ELEC)=-19039.817 | | E(HARM)=0.000 E(CDIH)=20.049 E(NCS )=0.000 E(NOE )=104.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1339.655 E(kin)=8869.998 temperature=503.166 | | Etotal =-10209.653 grad(E)=34.555 E(BOND)=2728.703 E(ANGL)=2365.864 | | E(DIHE)=2913.348 E(IMPR)=232.227 E(VDW )=440.429 E(ELEC)=-19025.952 | | E(HARM)=0.000 E(CDIH)=22.458 E(NCS )=0.000 E(NOE )=113.270 | | 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)=-1336.697 E(kin)=8796.728 temperature=499.010 | | Etotal =-10133.425 grad(E)=34.905 E(BOND)=2720.141 E(ANGL)=2392.236 | | E(DIHE)=2955.060 E(IMPR)=232.733 E(VDW )=418.655 E(ELEC)=-18978.176 | | E(HARM)=0.000 E(CDIH)=20.312 E(NCS )=0.000 E(NOE )=105.615 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.852 E(kin)=89.856 temperature=5.097 | | Etotal =86.688 grad(E)=0.647 E(BOND)=40.638 E(ANGL)=58.525 | | E(DIHE)=31.561 E(IMPR)=14.504 E(VDW )=27.256 E(ELEC)=40.566 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=8.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1184.618 E(kin)=8851.552 temperature=502.120 | | Etotal =-10036.171 grad(E)=35.451 E(BOND)=2730.002 E(ANGL)=2436.971 | | E(DIHE)=2900.471 E(IMPR)=211.125 E(VDW )=354.676 E(ELEC)=-18768.785 | | E(HARM)=0.000 E(CDIH)=19.063 E(NCS )=0.000 E(NOE )=80.308 | | 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)=-1275.583 E(kin)=8798.869 temperature=499.131 | | Etotal =-10074.452 grad(E)=34.992 E(BOND)=2726.771 E(ANGL)=2403.777 | | E(DIHE)=2910.598 E(IMPR)=232.114 E(VDW )=399.972 E(ELEC)=-18864.495 | | E(HARM)=0.000 E(CDIH)=18.602 E(NCS )=0.000 E(NOE )=98.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.150 E(kin)=65.279 temperature=3.703 | | Etotal =86.670 grad(E)=0.491 E(BOND)=38.490 E(ANGL)=58.456 | | E(DIHE)=12.765 E(IMPR)=7.750 E(VDW )=52.708 E(ELEC)=102.431 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=13.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1306.140 E(kin)=8797.799 temperature=499.070 | | Etotal =-10103.939 grad(E)=34.948 E(BOND)=2723.456 E(ANGL)=2398.006 | | E(DIHE)=2932.829 E(IMPR)=232.424 E(VDW )=409.314 E(ELEC)=-18921.335 | | E(HARM)=0.000 E(CDIH)=19.457 E(NCS )=0.000 E(NOE )=101.911 | | 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 100 steps ----------------------- | E(kin)+E(total)=56.763 E(kin)=78.542 temperature=4.455 | | Etotal =91.557 grad(E)=0.576 E(BOND)=39.717 E(ANGL)=58.774 | | E(DIHE)=32.768 E(IMPR)=11.632 E(VDW )=42.986 E(ELEC)=96.435 | | E(HARM)=0.000 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=12.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 686660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687227 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1347.582 E(kin)=8681.863 temperature=492.494 | | Etotal =-10029.445 grad(E)=35.582 E(BOND)=2758.776 E(ANGL)=2503.961 | | E(DIHE)=2897.613 E(IMPR)=223.712 E(VDW )=452.437 E(ELEC)=-18993.694 | | E(HARM)=0.000 E(CDIH)=28.518 E(NCS )=0.000 E(NOE )=99.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1323.194 E(kin)=8830.131 temperature=500.905 | | Etotal =-10153.325 grad(E)=34.946 E(BOND)=2727.179 E(ANGL)=2404.769 | | E(DIHE)=2892.831 E(IMPR)=224.317 E(VDW )=337.505 E(ELEC)=-18867.686 | | E(HARM)=0.000 E(CDIH)=21.342 E(NCS )=0.000 E(NOE )=106.418 | | 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)=73.220 E(kin)=65.957 temperature=3.742 | | Etotal =87.357 grad(E)=0.393 E(BOND)=43.743 E(ANGL)=60.803 | | E(DIHE)=10.364 E(IMPR)=5.467 E(VDW )=53.884 E(ELEC)=61.748 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=10.348 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1311.825 E(kin)=8808.576 temperature=499.682 | | Etotal =-10120.401 grad(E)=34.948 E(BOND)=2724.697 E(ANGL)=2400.260 | | E(DIHE)=2919.496 E(IMPR)=229.721 E(VDW )=385.378 E(ELEC)=-18903.452 | | E(HARM)=0.000 E(CDIH)=20.085 E(NCS )=0.000 E(NOE )=103.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=63.243 E(kin)=76.125 temperature=4.318 | | Etotal =93.135 grad(E)=0.522 E(BOND)=41.140 E(ANGL)=59.544 | | E(DIHE)=33.274 E(IMPR)=10.713 E(VDW )=57.841 E(ELEC)=90.057 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=11.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1277.698 E(kin)=8743.789 temperature=496.007 | | Etotal =-10021.487 grad(E)=35.241 E(BOND)=2744.695 E(ANGL)=2484.782 | | E(DIHE)=2902.915 E(IMPR)=219.144 E(VDW )=267.270 E(ELEC)=-18757.490 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=100.446 | | 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)=-1367.139 E(kin)=8806.580 temperature=499.569 | | Etotal =-10173.719 grad(E)=34.989 E(BOND)=2736.057 E(ANGL)=2405.170 | | E(DIHE)=2893.812 E(IMPR)=220.710 E(VDW )=369.291 E(ELEC)=-18917.713 | | E(HARM)=0.000 E(CDIH)=18.593 E(NCS )=0.000 E(NOE )=100.362 | | 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)=37.982 E(kin)=56.966 temperature=3.232 | | Etotal =73.932 grad(E)=0.337 E(BOND)=30.102 E(ANGL)=46.084 | | E(DIHE)=8.575 E(IMPR)=4.768 E(VDW )=61.174 E(ELEC)=88.806 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=8.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1325.653 E(kin)=8808.077 temperature=499.653 | | Etotal =-10133.730 grad(E)=34.958 E(BOND)=2727.537 E(ANGL)=2401.488 | | E(DIHE)=2913.075 E(IMPR)=227.468 E(VDW )=381.356 E(ELEC)=-18907.018 | | E(HARM)=0.000 E(CDIH)=19.712 E(NCS )=0.000 E(NOE )=102.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=62.723 E(kin)=71.821 temperature=4.074 | | Etotal =91.680 grad(E)=0.483 E(BOND)=38.989 E(ANGL)=56.520 | | E(DIHE)=31.184 E(IMPR)=10.343 E(VDW )=59.104 E(ELEC)=89.958 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=11.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00235 0.06557 -0.02636 ang. mom. [amu A/ps] : 141301.82581 180168.94748-192714.28863 kin. ener. [Kcal/mol] : 1.76658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1533.692 E(kin)=8379.539 temperature=475.344 | | Etotal =-9913.231 grad(E)=34.833 E(BOND)=2700.240 E(ANGL)=2549.834 | | E(DIHE)=2902.915 E(IMPR)=306.802 E(VDW )=267.270 E(ELEC)=-18757.490 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=100.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2016.289 E(kin)=8485.251 temperature=481.341 | | Etotal =-10501.540 grad(E)=34.272 E(BOND)=2631.237 E(ANGL)=2348.549 | | E(DIHE)=2898.977 E(IMPR)=262.573 E(VDW )=341.098 E(ELEC)=-19108.622 | | E(HARM)=0.000 E(CDIH)=24.261 E(NCS )=0.000 E(NOE )=100.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1784.644 E(kin)=8435.515 temperature=478.519 | | Etotal =-10220.160 grad(E)=34.772 E(BOND)=2680.227 E(ANGL)=2383.533 | | E(DIHE)=2912.321 E(IMPR)=278.440 E(VDW )=296.342 E(ELEC)=-18891.960 | | E(HARM)=0.000 E(CDIH)=17.995 E(NCS )=0.000 E(NOE )=102.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.462 E(kin)=48.656 temperature=2.760 | | Etotal =145.763 grad(E)=0.266 E(BOND)=41.542 E(ANGL)=43.296 | | E(DIHE)=16.152 E(IMPR)=13.703 E(VDW )=56.749 E(ELEC)=120.203 | | E(HARM)=0.000 E(CDIH)=4.201 E(NCS )=0.000 E(NOE )=5.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 688243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2187.089 E(kin)=8440.441 temperature=478.799 | | Etotal =-10627.531 grad(E)=33.823 E(BOND)=2601.584 E(ANGL)=2324.152 | | E(DIHE)=2899.411 E(IMPR)=263.263 E(VDW )=434.117 E(ELEC)=-19261.742 | | E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=95.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.220 E(kin)=8392.712 temperature=476.091 | | Etotal =-10552.932 grad(E)=34.326 E(BOND)=2623.977 E(ANGL)=2334.235 | | E(DIHE)=2891.719 E(IMPR)=264.247 E(VDW )=330.390 E(ELEC)=-19118.681 | | E(HARM)=0.000 E(CDIH)=17.662 E(NCS )=0.000 E(NOE )=103.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.316 E(kin)=44.055 temperature=2.499 | | Etotal =45.134 grad(E)=0.214 E(BOND)=35.766 E(ANGL)=25.001 | | E(DIHE)=12.904 E(IMPR)=7.682 E(VDW )=39.786 E(ELEC)=54.291 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=9.062 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1972.432 E(kin)=8414.114 temperature=477.305 | | Etotal =-10386.546 grad(E)=34.549 E(BOND)=2652.102 E(ANGL)=2358.884 | | E(DIHE)=2902.020 E(IMPR)=271.343 E(VDW )=313.366 E(ELEC)=-19005.321 | | E(HARM)=0.000 E(CDIH)=17.828 E(NCS )=0.000 E(NOE )=103.231 | | 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 100 steps ----------------------- | E(kin)+E(total)=216.486 E(kin)=51.109 temperature=2.899 | | Etotal =198.309 grad(E)=0.328 E(BOND)=47.890 E(ANGL)=43.097 | | E(DIHE)=17.883 E(IMPR)=13.181 E(VDW )=51.880 E(ELEC)=146.795 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=7.544 | | 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 688371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2253.689 E(kin)=8413.273 temperature=477.258 | | Etotal =-10666.962 grad(E)=34.207 E(BOND)=2611.313 E(ANGL)=2345.774 | | E(DIHE)=2886.257 E(IMPR)=267.094 E(VDW )=320.862 E(ELEC)=-19219.846 | | E(HARM)=0.000 E(CDIH)=20.466 E(NCS )=0.000 E(NOE )=101.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.908 E(kin)=8381.874 temperature=475.476 | | Etotal =-10605.782 grad(E)=34.290 E(BOND)=2609.888 E(ANGL)=2330.751 | | E(DIHE)=2873.686 E(IMPR)=276.535 E(VDW )=348.285 E(ELEC)=-19168.239 | | E(HARM)=0.000 E(CDIH)=17.738 E(NCS )=0.000 E(NOE )=105.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.868 E(kin)=44.252 temperature=2.510 | | Etotal =46.017 grad(E)=0.181 E(BOND)=46.477 E(ANGL)=34.229 | | E(DIHE)=12.607 E(IMPR)=8.141 E(VDW )=60.272 E(ELEC)=48.651 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=8.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2056.257 E(kin)=8403.367 temperature=476.696 | | Etotal =-10459.625 grad(E)=34.463 E(BOND)=2638.031 E(ANGL)=2349.506 | | E(DIHE)=2892.575 E(IMPR)=273.074 E(VDW )=325.005 E(ELEC)=-19059.627 | | E(HARM)=0.000 E(CDIH)=17.798 E(NCS )=0.000 E(NOE )=104.012 | | 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)=213.206 E(kin)=51.236 temperature=2.906 | | Etotal =193.918 grad(E)=0.313 E(BOND)=51.430 E(ANGL)=42.481 | | E(DIHE)=21.085 E(IMPR)=11.996 E(VDW )=57.238 E(ELEC)=145.097 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=7.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2313.248 E(kin)=8385.704 temperature=475.694 | | Etotal =-10698.952 grad(E)=34.070 E(BOND)=2623.504 E(ANGL)=2299.231 | | E(DIHE)=2909.578 E(IMPR)=262.777 E(VDW )=374.572 E(ELEC)=-19282.163 | | E(HARM)=0.000 E(CDIH)=22.817 E(NCS )=0.000 E(NOE )=90.732 | | 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)=-2250.863 E(kin)=8380.005 temperature=475.370 | | Etotal =-10630.869 grad(E)=34.306 E(BOND)=2618.878 E(ANGL)=2325.544 | | E(DIHE)=2907.521 E(IMPR)=265.488 E(VDW )=319.463 E(ELEC)=-19190.241 | | E(HARM)=0.000 E(CDIH)=18.887 E(NCS )=0.000 E(NOE )=103.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.945 E(kin)=37.006 temperature=2.099 | | Etotal =46.424 grad(E)=0.160 E(BOND)=36.330 E(ANGL)=28.132 | | E(DIHE)=10.994 E(IMPR)=4.075 E(VDW )=23.220 E(ELEC)=56.465 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=9.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2104.909 E(kin)=8397.527 temperature=476.364 | | Etotal =-10502.436 grad(E)=34.423 E(BOND)=2633.242 E(ANGL)=2343.516 | | E(DIHE)=2896.312 E(IMPR)=271.177 E(VDW )=323.620 E(ELEC)=-19092.280 | | E(HARM)=0.000 E(CDIH)=18.070 E(NCS )=0.000 E(NOE )=103.907 | | 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 200 steps ----------------------- | E(kin)+E(total)=203.315 E(kin)=49.128 temperature=2.787 | | Etotal =185.042 grad(E)=0.290 E(BOND)=48.811 E(ANGL)=40.731 | | E(DIHE)=20.138 E(IMPR)=11.085 E(VDW )=50.968 E(ELEC)=140.662 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=8.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.03266 0.00715 -0.01964 ang. mom. [amu A/ps] :-139497.50978 98380.78141-288813.70133 kin. ener. [Kcal/mol] : 0.53139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2563.749 E(kin)=8015.484 temperature=454.692 | | Etotal =-10579.233 grad(E)=33.685 E(BOND)=2576.728 E(ANGL)=2360.615 | | E(DIHE)=2909.578 E(IMPR)=367.887 E(VDW )=374.572 E(ELEC)=-19282.163 | | E(HARM)=0.000 E(CDIH)=22.817 E(NCS )=0.000 E(NOE )=90.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2999.546 E(kin)=7875.397 temperature=446.746 | | Etotal =-10874.944 grad(E)=33.588 E(BOND)=2570.847 E(ANGL)=2270.622 | | E(DIHE)=2903.775 E(IMPR)=283.967 E(VDW )=303.206 E(ELEC)=-19328.425 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=111.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2866.293 E(kin)=7984.244 temperature=452.920 | | Etotal =-10850.537 grad(E)=33.424 E(BOND)=2539.764 E(ANGL)=2224.070 | | E(DIHE)=2908.569 E(IMPR)=304.825 E(VDW )=322.240 E(ELEC)=-19271.348 | | E(HARM)=0.000 E(CDIH)=17.106 E(NCS )=0.000 E(NOE )=104.237 | | 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)=135.925 E(kin)=49.581 temperature=2.813 | | Etotal =107.681 grad(E)=0.251 E(BOND)=45.610 E(ANGL)=45.919 | | E(DIHE)=7.395 E(IMPR)=23.277 E(VDW )=20.848 E(ELEC)=49.022 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=6.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3230.251 E(kin)=7908.386 temperature=448.617 | | Etotal =-11138.637 grad(E)=32.946 E(BOND)=2506.581 E(ANGL)=2275.185 | | E(DIHE)=2883.914 E(IMPR)=277.884 E(VDW )=376.314 E(ELEC)=-19572.984 | | E(HARM)=0.000 E(CDIH)=14.824 E(NCS )=0.000 E(NOE )=99.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3076.815 E(kin)=7960.094 temperature=451.550 | | Etotal =-11036.909 grad(E)=33.221 E(BOND)=2519.338 E(ANGL)=2210.015 | | E(DIHE)=2889.454 E(IMPR)=289.476 E(VDW )=387.611 E(ELEC)=-19452.534 | | E(HARM)=0.000 E(CDIH)=16.213 E(NCS )=0.000 E(NOE )=103.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.018 E(kin)=52.838 temperature=2.997 | | Etotal =114.763 grad(E)=0.244 E(BOND)=48.170 E(ANGL)=37.438 | | E(DIHE)=14.027 E(IMPR)=6.080 E(VDW )=56.365 E(ELEC)=124.446 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=8.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2971.554 E(kin)=7972.169 temperature=452.235 | | Etotal =-10943.723 grad(E)=33.322 E(BOND)=2529.551 E(ANGL)=2217.042 | | E(DIHE)=2899.011 E(IMPR)=297.151 E(VDW )=354.925 E(ELEC)=-19361.941 | | E(HARM)=0.000 E(CDIH)=16.659 E(NCS )=0.000 E(NOE )=103.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.190 E(kin)=52.639 temperature=2.986 | | Etotal =145.143 grad(E)=0.267 E(BOND)=48.006 E(ANGL)=42.479 | | E(DIHE)=14.733 E(IMPR)=18.662 E(VDW )=53.611 E(ELEC)=130.966 | | E(HARM)=0.000 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=7.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3157.769 E(kin)=7987.694 temperature=453.116 | | Etotal =-11145.463 grad(E)=32.914 E(BOND)=2451.836 E(ANGL)=2169.688 | | E(DIHE)=2889.605 E(IMPR)=306.598 E(VDW )=445.153 E(ELEC)=-19541.428 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=120.987 | | 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)=-3155.758 E(kin)=7926.681 temperature=449.655 | | Etotal =-11082.439 grad(E)=33.076 E(BOND)=2502.914 E(ANGL)=2191.941 | | E(DIHE)=2881.462 E(IMPR)=294.149 E(VDW )=431.901 E(ELEC)=-19504.356 | | E(HARM)=0.000 E(CDIH)=16.110 E(NCS )=0.000 E(NOE )=103.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.991 E(kin)=40.828 temperature=2.316 | | Etotal =52.975 grad(E)=0.170 E(BOND)=45.497 E(ANGL)=38.994 | | E(DIHE)=7.971 E(IMPR)=16.265 E(VDW )=43.600 E(ELEC)=39.218 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=12.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3032.956 E(kin)=7957.006 temperature=451.375 | | Etotal =-10989.962 grad(E)=33.240 E(BOND)=2520.672 E(ANGL)=2208.675 | | E(DIHE)=2893.161 E(IMPR)=296.150 E(VDW )=380.584 E(ELEC)=-19409.412 | | E(HARM)=0.000 E(CDIH)=16.476 E(NCS )=0.000 E(NOE )=103.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.696 E(kin)=53.504 temperature=3.035 | | Etotal =138.765 grad(E)=0.266 E(BOND)=48.827 E(ANGL)=43.010 | | E(DIHE)=15.308 E(IMPR)=17.955 E(VDW )=62.181 E(ELEC)=128.275 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=9.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3282.007 E(kin)=7926.804 temperature=449.662 | | Etotal =-11208.811 grad(E)=32.729 E(BOND)=2487.789 E(ANGL)=2238.248 | | E(DIHE)=2868.789 E(IMPR)=269.619 E(VDW )=624.115 E(ELEC)=-19807.293 | | E(HARM)=0.000 E(CDIH)=12.320 E(NCS )=0.000 E(NOE )=97.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3217.781 E(kin)=7945.232 temperature=450.707 | | Etotal =-11163.013 grad(E)=33.035 E(BOND)=2508.122 E(ANGL)=2154.660 | | E(DIHE)=2892.626 E(IMPR)=288.305 E(VDW )=526.216 E(ELEC)=-19647.663 | | E(HARM)=0.000 E(CDIH)=15.585 E(NCS )=0.000 E(NOE )=99.135 | | 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)=44.541 E(kin)=35.620 temperature=2.021 | | Etotal =55.443 grad(E)=0.164 E(BOND)=41.291 E(ANGL)=32.207 | | E(DIHE)=10.261 E(IMPR)=14.288 E(VDW )=58.594 E(ELEC)=100.901 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=9.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3079.162 E(kin)=7954.063 temperature=451.208 | | Etotal =-11033.225 grad(E)=33.189 E(BOND)=2517.534 E(ANGL)=2195.171 | | E(DIHE)=2893.028 E(IMPR)=294.189 E(VDW )=416.992 E(ELEC)=-19468.975 | | E(HARM)=0.000 E(CDIH)=16.253 E(NCS )=0.000 E(NOE )=102.582 | | 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 200 steps ----------------------- | E(kin)+E(total)=159.850 E(kin)=49.902 temperature=2.831 | | Etotal =144.310 grad(E)=0.260 E(BOND)=47.369 E(ANGL)=46.837 | | E(DIHE)=14.217 E(IMPR)=17.446 E(VDW )=87.948 E(ELEC)=159.779 | | E(HARM)=0.000 E(CDIH)=3.892 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00146 0.05674 0.02804 ang. mom. [amu A/ps] : -55740.39773-246181.51271-125799.87791 kin. ener. [Kcal/mol] : 1.41619 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3448.634 E(kin)=7635.507 temperature=433.137 | | Etotal =-11084.141 grad(E)=32.446 E(BOND)=2445.611 E(ANGL)=2297.249 | | E(DIHE)=2868.789 E(IMPR)=377.467 E(VDW )=624.115 E(ELEC)=-19807.293 | | E(HARM)=0.000 E(CDIH)=12.320 E(NCS )=0.000 E(NOE )=97.602 | | 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 695363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4004.446 E(kin)=7555.826 temperature=428.617 | | Etotal =-11560.272 grad(E)=32.076 E(BOND)=2412.612 E(ANGL)=2034.483 | | E(DIHE)=2890.899 E(IMPR)=327.673 E(VDW )=427.587 E(ELEC)=-19764.574 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=100.132 | | 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)=-3847.043 E(kin)=7559.521 temperature=428.827 | | Etotal =-11406.564 grad(E)=32.340 E(BOND)=2457.065 E(ANGL)=2071.302 | | E(DIHE)=2887.724 E(IMPR)=326.075 E(VDW )=477.468 E(ELEC)=-19741.506 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=98.124 | | 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)=169.205 E(kin)=68.067 temperature=3.861 | | Etotal =127.629 grad(E)=0.285 E(BOND)=52.568 E(ANGL)=62.769 | | E(DIHE)=13.311 E(IMPR)=17.063 E(VDW )=49.426 E(ELEC)=41.958 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=5.570 | | 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 695398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4146.435 E(kin)=7548.023 temperature=428.175 | | Etotal =-11694.458 grad(E)=32.093 E(BOND)=2426.928 E(ANGL)=2080.566 | | E(DIHE)=2857.513 E(IMPR)=304.918 E(VDW )=339.182 E(ELEC)=-19810.651 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=101.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4044.004 E(kin)=7510.109 temperature=426.024 | | Etotal =-11554.113 grad(E)=32.119 E(BOND)=2418.763 E(ANGL)=2073.983 | | E(DIHE)=2875.160 E(IMPR)=308.136 E(VDW )=370.361 E(ELEC)=-19712.994 | | E(HARM)=0.000 E(CDIH)=13.286 E(NCS )=0.000 E(NOE )=99.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.983 E(kin)=48.770 temperature=2.767 | | Etotal =66.892 grad(E)=0.209 E(BOND)=39.731 E(ANGL)=33.721 | | E(DIHE)=10.941 E(IMPR)=12.164 E(VDW )=25.946 E(ELEC)=45.802 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=4.574 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3945.523 E(kin)=7534.815 temperature=427.425 | | Etotal =-11480.339 grad(E)=32.230 E(BOND)=2437.914 E(ANGL)=2072.643 | | E(DIHE)=2881.442 E(IMPR)=317.106 E(VDW )=423.914 E(ELEC)=-19727.250 | | E(HARM)=0.000 E(CDIH)=15.235 E(NCS )=0.000 E(NOE )=98.658 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.504 E(kin)=64.158 temperature=3.639 | | Etotal =125.796 grad(E)=0.273 E(BOND)=50.376 E(ANGL)=50.402 | | E(DIHE)=13.708 E(IMPR)=17.321 E(VDW )=66.528 E(ELEC)=46.178 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=5.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4300.058 E(kin)=7430.943 temperature=421.533 | | Etotal =-11731.001 grad(E)=31.909 E(BOND)=2385.995 E(ANGL)=2036.292 | | E(DIHE)=2896.242 E(IMPR)=297.643 E(VDW )=515.856 E(ELEC)=-19979.881 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=99.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4246.059 E(kin)=7507.320 temperature=425.866 | | Etotal =-11753.379 grad(E)=31.896 E(BOND)=2398.242 E(ANGL)=2050.515 | | E(DIHE)=2874.561 E(IMPR)=302.414 E(VDW )=461.434 E(ELEC)=-19959.998 | | E(HARM)=0.000 E(CDIH)=15.675 E(NCS )=0.000 E(NOE )=103.778 | | 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 50 steps ----------------------- | E(kin)+E(total)=65.723 E(kin)=53.394 temperature=3.029 | | Etotal =75.809 grad(E)=0.203 E(BOND)=33.274 E(ANGL)=34.053 | | E(DIHE)=13.241 E(IMPR)=11.955 E(VDW )=48.975 E(ELEC)=83.297 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=6.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4045.702 E(kin)=7525.650 temperature=426.906 | | Etotal =-11571.352 grad(E)=32.118 E(BOND)=2424.690 E(ANGL)=2065.267 | | E(DIHE)=2879.149 E(IMPR)=312.209 E(VDW )=436.421 E(ELEC)=-19804.833 | | E(HARM)=0.000 E(CDIH)=15.381 E(NCS )=0.000 E(NOE )=100.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=194.526 E(kin)=62.149 temperature=3.525 | | Etotal =170.389 grad(E)=0.297 E(BOND)=49.098 E(ANGL)=46.786 | | E(DIHE)=13.937 E(IMPR)=17.193 E(VDW )=63.742 E(ELEC)=125.589 | | E(HARM)=0.000 E(CDIH)=5.132 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 698587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4371.386 E(kin)=7441.753 temperature=422.146 | | Etotal =-11813.139 grad(E)=32.031 E(BOND)=2404.810 E(ANGL)=2071.940 | | E(DIHE)=2887.530 E(IMPR)=309.527 E(VDW )=585.616 E(ELEC)=-20198.746 | | E(HARM)=0.000 E(CDIH)=13.172 E(NCS )=0.000 E(NOE )=113.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4298.385 E(kin)=7502.308 temperature=425.581 | | Etotal =-11800.692 grad(E)=31.843 E(BOND)=2396.355 E(ANGL)=2036.416 | | E(DIHE)=2900.290 E(IMPR)=295.403 E(VDW )=496.057 E(ELEC)=-20043.826 | | E(HARM)=0.000 E(CDIH)=16.555 E(NCS )=0.000 E(NOE )=102.059 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.881 E(kin)=53.752 temperature=3.049 | | Etotal =76.653 grad(E)=0.193 E(BOND)=29.990 E(ANGL)=36.259 | | E(DIHE)=8.948 E(IMPR)=7.572 E(VDW )=39.929 E(ELEC)=77.184 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=7.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4108.873 E(kin)=7519.814 temperature=426.575 | | Etotal =-11628.687 grad(E)=32.050 E(BOND)=2417.606 E(ANGL)=2058.054 | | E(DIHE)=2884.434 E(IMPR)=308.007 E(VDW )=451.330 E(ELEC)=-19864.581 | | E(HARM)=0.000 E(CDIH)=15.675 E(NCS )=0.000 E(NOE )=100.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.812 E(kin)=61.003 temperature=3.460 | | Etotal =181.948 grad(E)=0.300 E(BOND)=46.726 E(ANGL)=46.113 | | E(DIHE)=15.796 E(IMPR)=17.000 E(VDW )=64.130 E(ELEC)=155.011 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=6.685 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.02505 -0.03625 -0.03272 ang. mom. [amu A/ps] : 193281.74547 5548.96346 175023.42920 kin. ener. [Kcal/mol] : 1.06448 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4531.634 E(kin)=7140.060 temperature=405.032 | | Etotal =-11671.694 grad(E)=31.824 E(BOND)=2365.196 E(ANGL)=2129.190 | | E(DIHE)=2887.530 E(IMPR)=433.338 E(VDW )=585.616 E(ELEC)=-20198.746 | | E(HARM)=0.000 E(CDIH)=13.172 E(NCS )=0.000 E(NOE )=113.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5094.377 E(kin)=7030.106 temperature=398.795 | | Etotal =-12124.483 grad(E)=31.773 E(BOND)=2371.766 E(ANGL)=1962.754 | | E(DIHE)=2865.928 E(IMPR)=307.030 E(VDW )=552.345 E(ELEC)=-20295.301 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=99.144 | | 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)=-4900.447 E(kin)=7119.804 temperature=403.883 | | Etotal =-12020.251 grad(E)=31.530 E(BOND)=2359.374 E(ANGL)=1983.077 | | E(DIHE)=2882.650 E(IMPR)=332.780 E(VDW )=478.393 E(ELEC)=-20175.501 | | E(HARM)=0.000 E(CDIH)=17.407 E(NCS )=0.000 E(NOE )=101.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.703 E(kin)=69.166 temperature=3.924 | | Etotal =133.404 grad(E)=0.354 E(BOND)=46.690 E(ANGL)=59.589 | | E(DIHE)=9.147 E(IMPR)=34.593 E(VDW )=47.958 E(ELEC)=71.709 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=8.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5153.947 E(kin)=7049.896 temperature=399.918 | | Etotal =-12203.842 grad(E)=31.511 E(BOND)=2329.555 E(ANGL)=1943.574 | | E(DIHE)=2866.974 E(IMPR)=333.394 E(VDW )=569.747 E(ELEC)=-20345.323 | | E(HARM)=0.000 E(CDIH)=12.833 E(NCS )=0.000 E(NOE )=85.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5174.791 E(kin)=7058.521 temperature=400.407 | | Etotal =-12233.312 grad(E)=31.280 E(BOND)=2341.343 E(ANGL)=1923.043 | | E(DIHE)=2866.384 E(IMPR)=316.725 E(VDW )=567.856 E(ELEC)=-20357.661 | | E(HARM)=0.000 E(CDIH)=13.535 E(NCS )=0.000 E(NOE )=95.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.945 E(kin)=41.228 temperature=2.339 | | Etotal =39.534 grad(E)=0.226 E(BOND)=32.697 E(ANGL)=41.388 | | E(DIHE)=4.966 E(IMPR)=9.140 E(VDW )=39.015 E(ELEC)=43.116 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=4.238 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5037.619 E(kin)=7089.163 temperature=402.145 | | Etotal =-12126.782 grad(E)=31.405 E(BOND)=2350.359 E(ANGL)=1953.060 | | E(DIHE)=2874.517 E(IMPR)=324.752 E(VDW )=523.124 E(ELEC)=-20266.581 | | E(HARM)=0.000 E(CDIH)=15.471 E(NCS )=0.000 E(NOE )=98.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.592 E(kin)=64.659 temperature=3.668 | | Etotal =145.012 grad(E)=0.322 E(BOND)=41.302 E(ANGL)=59.438 | | E(DIHE)=10.969 E(IMPR)=26.543 E(VDW )=62.546 E(ELEC)=108.610 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=7.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5340.051 E(kin)=7042.923 temperature=399.522 | | Etotal =-12382.974 grad(E)=31.274 E(BOND)=2347.099 E(ANGL)=1912.394 | | E(DIHE)=2881.021 E(IMPR)=311.460 E(VDW )=618.667 E(ELEC)=-20567.338 | | E(HARM)=0.000 E(CDIH)=21.955 E(NCS )=0.000 E(NOE )=91.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5266.674 E(kin)=7073.547 temperature=401.259 | | Etotal =-12340.221 grad(E)=31.199 E(BOND)=2335.958 E(ANGL)=1924.621 | | E(DIHE)=2864.828 E(IMPR)=307.335 E(VDW )=576.810 E(ELEC)=-20459.537 | | E(HARM)=0.000 E(CDIH)=12.672 E(NCS )=0.000 E(NOE )=97.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.254 E(kin)=38.967 temperature=2.210 | | Etotal =57.429 grad(E)=0.180 E(BOND)=28.517 E(ANGL)=32.688 | | E(DIHE)=9.693 E(IMPR)=14.430 E(VDW )=21.915 E(ELEC)=58.194 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=6.025 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5113.971 E(kin)=7083.957 temperature=401.850 | | Etotal =-12197.928 grad(E)=31.336 E(BOND)=2345.558 E(ANGL)=1943.580 | | E(DIHE)=2871.287 E(IMPR)=318.947 E(VDW )=541.020 E(ELEC)=-20330.899 | | E(HARM)=0.000 E(CDIH)=14.538 E(NCS )=0.000 E(NOE )=98.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.777 E(kin)=57.858 temperature=3.282 | | Etotal =158.877 grad(E)=0.299 E(BOND)=38.136 E(ANGL)=53.770 | | E(DIHE)=11.506 E(IMPR)=24.628 E(VDW )=58.383 E(ELEC)=131.403 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=6.872 | | 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 708137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5390.642 E(kin)=7116.041 temperature=403.670 | | Etotal =-12506.683 grad(E)=31.107 E(BOND)=2360.487 E(ANGL)=1885.449 | | E(DIHE)=2877.115 E(IMPR)=303.017 E(VDW )=677.731 E(ELEC)=-20703.891 | | E(HARM)=0.000 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=79.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5373.429 E(kin)=7059.368 temperature=400.455 | | Etotal =-12432.797 grad(E)=31.122 E(BOND)=2344.971 E(ANGL)=1917.738 | | E(DIHE)=2872.829 E(IMPR)=307.153 E(VDW )=721.212 E(ELEC)=-20714.058 | | E(HARM)=0.000 E(CDIH)=15.466 E(NCS )=0.000 E(NOE )=101.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.301 E(kin)=32.022 temperature=1.817 | | Etotal =31.508 grad(E)=0.137 E(BOND)=30.424 E(ANGL)=25.348 | | E(DIHE)=10.155 E(IMPR)=15.740 E(VDW )=43.421 E(ELEC)=45.866 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=11.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5178.835 E(kin)=7077.810 temperature=401.501 | | Etotal =-12256.645 grad(E)=31.283 E(BOND)=2345.412 E(ANGL)=1937.120 | | E(DIHE)=2871.673 E(IMPR)=315.998 E(VDW )=586.068 E(ELEC)=-20426.689 | | E(HARM)=0.000 E(CDIH)=14.770 E(NCS )=0.000 E(NOE )=99.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.619 E(kin)=53.669 temperature=3.044 | | Etotal =171.822 grad(E)=0.284 E(BOND)=36.363 E(ANGL)=49.540 | | E(DIHE)=11.204 E(IMPR)=23.300 E(VDW )=95.476 E(ELEC)=202.492 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=8.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.01417 -0.00032 -0.01159 ang. mom. [amu A/ps] : -48531.22665 253483.19605 213592.26362 kin. ener. [Kcal/mol] : 0.11844 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5716.040 E(kin)=6657.451 temperature=377.655 | | Etotal =-12373.491 grad(E)=30.950 E(BOND)=2319.919 E(ANGL)=1938.003 | | E(DIHE)=2877.115 E(IMPR)=424.225 E(VDW )=677.731 E(ELEC)=-20703.891 | | E(HARM)=0.000 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=79.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6264.305 E(kin)=6715.852 temperature=380.968 | | Etotal =-12980.157 grad(E)=30.124 E(BOND)=2193.031 E(ANGL)=1770.341 | | E(DIHE)=2874.571 E(IMPR)=304.289 E(VDW )=669.626 E(ELEC)=-20910.966 | | E(HARM)=0.000 E(CDIH)=13.982 E(NCS )=0.000 E(NOE )=104.970 | | 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)=-6025.216 E(kin)=6679.455 temperature=378.904 | | Etotal =-12704.671 grad(E)=30.610 E(BOND)=2275.873 E(ANGL)=1826.464 | | E(DIHE)=2882.957 E(IMPR)=336.987 E(VDW )=691.694 E(ELEC)=-20832.778 | | E(HARM)=0.000 E(CDIH)=13.626 E(NCS )=0.000 E(NOE )=100.508 | | 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)=167.848 E(kin)=37.564 temperature=2.131 | | Etotal =157.988 grad(E)=0.280 E(BOND)=42.751 E(ANGL)=50.036 | | E(DIHE)=6.508 E(IMPR)=32.624 E(VDW )=29.454 E(ELEC)=91.944 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=14.731 | | 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 709444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6257.957 E(kin)=6590.291 temperature=373.846 | | Etotal =-12848.249 grad(E)=30.323 E(BOND)=2195.930 E(ANGL)=1768.197 | | E(DIHE)=2885.434 E(IMPR)=308.772 E(VDW )=600.530 E(ELEC)=-20733.098 | | E(HARM)=0.000 E(CDIH)=18.006 E(NCS )=0.000 E(NOE )=107.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6284.180 E(kin)=6606.760 temperature=374.780 | | Etotal =-12890.941 grad(E)=30.282 E(BOND)=2236.450 E(ANGL)=1799.045 | | E(DIHE)=2863.420 E(IMPR)=311.654 E(VDW )=575.965 E(ELEC)=-20787.848 | | E(HARM)=0.000 E(CDIH)=12.941 E(NCS )=0.000 E(NOE )=97.433 | | 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)=12.098 E(kin)=33.476 temperature=1.899 | | Etotal =37.010 grad(E)=0.251 E(BOND)=48.580 E(ANGL)=28.695 | | E(DIHE)=10.026 E(IMPR)=10.053 E(VDW )=39.883 E(ELEC)=46.499 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=6.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6154.698 E(kin)=6643.108 temperature=376.842 | | Etotal =-12797.806 grad(E)=30.446 E(BOND)=2256.161 E(ANGL)=1812.755 | | E(DIHE)=2873.188 E(IMPR)=324.320 E(VDW )=633.829 E(ELEC)=-20810.313 | | E(HARM)=0.000 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=98.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.856 E(kin)=50.862 temperature=2.885 | | Etotal =147.781 grad(E)=0.313 E(BOND)=49.824 E(ANGL)=43.028 | | E(DIHE)=12.917 E(IMPR)=27.260 E(VDW )=67.656 E(ELEC)=76.240 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=11.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6293.228 E(kin)=6572.677 temperature=372.847 | | Etotal =-12865.905 grad(E)=30.519 E(BOND)=2236.941 E(ANGL)=1796.714 | | E(DIHE)=2870.221 E(IMPR)=299.537 E(VDW )=579.817 E(ELEC)=-20753.755 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=97.333 | | 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)=-6287.362 E(kin)=6615.347 temperature=375.267 | | Etotal =-12902.709 grad(E)=30.270 E(BOND)=2227.137 E(ANGL)=1779.686 | | E(DIHE)=2859.134 E(IMPR)=316.382 E(VDW )=585.654 E(ELEC)=-20784.831 | | E(HARM)=0.000 E(CDIH)=13.741 E(NCS )=0.000 E(NOE )=100.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.192 E(kin)=35.298 temperature=2.002 | | Etotal =43.468 grad(E)=0.202 E(BOND)=31.285 E(ANGL)=22.688 | | E(DIHE)=8.497 E(IMPR)=15.269 E(VDW )=23.078 E(ELEC)=29.551 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=6.900 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6198.919 E(kin)=6633.854 temperature=376.317 | | Etotal =-12832.773 grad(E)=30.387 E(BOND)=2246.487 E(ANGL)=1801.732 | | E(DIHE)=2868.504 E(IMPR)=321.674 E(VDW )=617.771 E(ELEC)=-20801.819 | | E(HARM)=0.000 E(CDIH)=13.436 E(NCS )=0.000 E(NOE )=99.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.646 E(kin)=48.075 temperature=2.727 | | Etotal =132.796 grad(E)=0.293 E(BOND)=46.566 E(ANGL)=40.606 | | E(DIHE)=13.386 E(IMPR)=24.231 E(VDW )=61.195 E(ELEC)=65.654 | | E(HARM)=0.000 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=10.209 | | 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 709601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6409.490 E(kin)=6630.471 temperature=376.125 | | Etotal =-13039.961 grad(E)=30.187 E(BOND)=2252.929 E(ANGL)=1734.716 | | E(DIHE)=2866.089 E(IMPR)=322.901 E(VDW )=643.450 E(ELEC)=-20989.889 | | E(HARM)=0.000 E(CDIH)=18.786 E(NCS )=0.000 E(NOE )=111.057 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6325.202 E(kin)=6626.868 temperature=375.921 | | Etotal =-12952.070 grad(E)=30.214 E(BOND)=2225.856 E(ANGL)=1803.015 | | E(DIHE)=2872.178 E(IMPR)=308.473 E(VDW )=575.369 E(ELEC)=-20850.113 | | E(HARM)=0.000 E(CDIH)=15.003 E(NCS )=0.000 E(NOE )=98.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.150 E(kin)=40.359 temperature=2.289 | | Etotal =69.590 grad(E)=0.200 E(BOND)=35.441 E(ANGL)=30.241 | | E(DIHE)=11.114 E(IMPR)=6.886 E(VDW )=15.529 E(ELEC)=64.744 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=6.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6230.490 E(kin)=6632.107 temperature=376.218 | | Etotal =-12862.597 grad(E)=30.344 E(BOND)=2241.329 E(ANGL)=1802.053 | | E(DIHE)=2869.422 E(IMPR)=318.374 E(VDW )=607.171 E(ELEC)=-20813.893 | | E(HARM)=0.000 E(CDIH)=13.828 E(NCS )=0.000 E(NOE )=99.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.276 E(kin)=46.366 temperature=2.630 | | Etotal =130.787 grad(E)=0.282 E(BOND)=44.946 E(ANGL)=38.283 | | E(DIHE)=12.954 E(IMPR)=22.020 E(VDW )=56.622 E(ELEC)=68.688 | | E(HARM)=0.000 E(CDIH)=3.738 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00124 0.03951 0.04444 ang. mom. [amu A/ps] : 241156.96961 81304.76218 -16888.88135 kin. ener. [Kcal/mol] : 1.24989 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6786.051 E(kin)=6115.130 temperature=346.891 | | Etotal =-12901.181 grad(E)=30.100 E(BOND)=2213.950 E(ANGL)=1783.314 | | E(DIHE)=2866.089 E(IMPR)=452.061 E(VDW )=643.450 E(ELEC)=-20989.889 | | E(HARM)=0.000 E(CDIH)=18.786 E(NCS )=0.000 E(NOE )=111.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7304.494 E(kin)=6152.248 temperature=348.997 | | Etotal =-13456.742 grad(E)=28.947 E(BOND)=2132.413 E(ANGL)=1671.195 | | E(DIHE)=2855.810 E(IMPR)=321.245 E(VDW )=640.898 E(ELEC)=-21188.778 | | E(HARM)=0.000 E(CDIH)=16.888 E(NCS )=0.000 E(NOE )=93.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7094.957 E(kin)=6232.859 temperature=353.570 | | Etotal =-13327.816 grad(E)=29.175 E(BOND)=2132.734 E(ANGL)=1707.298 | | E(DIHE)=2868.066 E(IMPR)=320.762 E(VDW )=657.325 E(ELEC)=-21126.194 | | E(HARM)=0.000 E(CDIH)=15.460 E(NCS )=0.000 E(NOE )=96.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.152 E(kin)=49.807 temperature=2.825 | | Etotal =134.255 grad(E)=0.252 E(BOND)=39.876 E(ANGL)=41.311 | | E(DIHE)=8.913 E(IMPR)=26.412 E(VDW )=21.334 E(ELEC)=46.434 | | E(HARM)=0.000 E(CDIH)=4.107 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 | ------------------------------------------------------------------------------- NBONDS: found 711832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7414.141 E(kin)=6176.411 temperature=350.368 | | Etotal =-13590.551 grad(E)=28.930 E(BOND)=2138.306 E(ANGL)=1658.709 | | E(DIHE)=2853.317 E(IMPR)=299.818 E(VDW )=759.948 E(ELEC)=-21410.753 | | E(HARM)=0.000 E(CDIH)=18.035 E(NCS )=0.000 E(NOE )=92.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7368.030 E(kin)=6184.419 temperature=350.822 | | Etotal =-13552.449 grad(E)=28.833 E(BOND)=2097.205 E(ANGL)=1667.614 | | E(DIHE)=2859.417 E(IMPR)=318.525 E(VDW )=669.152 E(ELEC)=-21274.658 | | E(HARM)=0.000 E(CDIH)=14.739 E(NCS )=0.000 E(NOE )=95.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.111 E(kin)=37.255 temperature=2.113 | | Etotal =45.015 grad(E)=0.166 E(BOND)=36.345 E(ANGL)=17.377 | | E(DIHE)=10.204 E(IMPR)=17.532 E(VDW )=35.382 E(ELEC)=50.539 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=4.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7231.494 E(kin)=6208.639 temperature=352.196 | | Etotal =-13440.133 grad(E)=29.004 E(BOND)=2114.970 E(ANGL)=1687.456 | | E(DIHE)=2863.741 E(IMPR)=319.643 E(VDW )=663.239 E(ELEC)=-21200.426 | | E(HARM)=0.000 E(CDIH)=15.099 E(NCS )=0.000 E(NOE )=96.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.465 E(kin)=50.209 temperature=2.848 | | Etotal =150.467 grad(E)=0.274 E(BOND)=42.084 E(ANGL)=37.390 | | E(DIHE)=10.511 E(IMPR)=22.444 E(VDW )=29.807 E(ELEC)=88.688 | | E(HARM)=0.000 E(CDIH)=3.545 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 714230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7437.235 E(kin)=6189.390 temperature=351.104 | | Etotal =-13626.626 grad(E)=28.706 E(BOND)=2114.146 E(ANGL)=1647.634 | | E(DIHE)=2875.797 E(IMPR)=308.490 E(VDW )=880.036 E(ELEC)=-21557.501 | | E(HARM)=0.000 E(CDIH)=10.091 E(NCS )=0.000 E(NOE )=94.681 | | 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)=-7433.002 E(kin)=6172.378 temperature=350.139 | | Etotal =-13605.380 grad(E)=28.838 E(BOND)=2108.495 E(ANGL)=1680.117 | | E(DIHE)=2864.114 E(IMPR)=303.555 E(VDW )=804.900 E(ELEC)=-21472.215 | | E(HARM)=0.000 E(CDIH)=17.037 E(NCS )=0.000 E(NOE )=88.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.612 E(kin)=27.358 temperature=1.552 | | Etotal =25.839 grad(E)=0.107 E(BOND)=35.626 E(ANGL)=18.962 | | E(DIHE)=7.831 E(IMPR)=11.535 E(VDW )=32.680 E(ELEC)=39.154 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=6.787 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7298.663 E(kin)=6196.552 temperature=351.510 | | Etotal =-13495.215 grad(E)=28.949 E(BOND)=2112.812 E(ANGL)=1685.010 | | E(DIHE)=2863.865 E(IMPR)=314.281 E(VDW )=710.459 E(ELEC)=-21291.022 | | E(HARM)=0.000 E(CDIH)=15.745 E(NCS )=0.000 E(NOE )=93.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.651 E(kin)=47.141 temperature=2.674 | | Etotal =146.234 grad(E)=0.245 E(BOND)=40.164 E(ANGL)=32.616 | | E(DIHE)=9.702 E(IMPR)=20.921 E(VDW )=73.538 E(ELEC)=148.896 | | E(HARM)=0.000 E(CDIH)=3.472 E(NCS )=0.000 E(NOE )=7.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 716848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7475.830 E(kin)=6211.269 temperature=352.345 | | Etotal =-13687.099 grad(E)=28.769 E(BOND)=2128.146 E(ANGL)=1640.563 | | E(DIHE)=2855.169 E(IMPR)=310.383 E(VDW )=750.429 E(ELEC)=-21478.370 | | E(HARM)=0.000 E(CDIH)=12.100 E(NCS )=0.000 E(NOE )=94.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7476.299 E(kin)=6175.919 temperature=350.340 | | Etotal =-13652.218 grad(E)=28.803 E(BOND)=2110.132 E(ANGL)=1650.020 | | E(DIHE)=2861.704 E(IMPR)=305.962 E(VDW )=804.433 E(ELEC)=-21491.477 | | E(HARM)=0.000 E(CDIH)=12.985 E(NCS )=0.000 E(NOE )=94.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.456 E(kin)=39.575 temperature=2.245 | | Etotal =43.579 grad(E)=0.080 E(BOND)=36.795 E(ANGL)=25.298 | | E(DIHE)=5.953 E(IMPR)=10.616 E(VDW )=67.480 E(ELEC)=82.117 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=6.396 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7343.072 E(kin)=6191.394 temperature=351.218 | | Etotal =-13534.466 grad(E)=28.912 E(BOND)=2112.142 E(ANGL)=1676.262 | | E(DIHE)=2863.325 E(IMPR)=312.201 E(VDW )=733.953 E(ELEC)=-21341.136 | | E(HARM)=0.000 E(CDIH)=15.055 E(NCS )=0.000 E(NOE )=93.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.833 E(kin)=46.240 temperature=2.623 | | Etotal =145.378 grad(E)=0.225 E(BOND)=39.366 E(ANGL)=34.459 | | E(DIHE)=8.963 E(IMPR)=19.220 E(VDW )=82.766 E(ELEC)=160.771 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=7.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00817 -0.00974 0.02934 ang. mom. [amu A/ps] : 76952.54318 -16877.86562 326678.59291 kin. ener. [Kcal/mol] : 0.36140 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7828.976 E(kin)=5720.788 temperature=324.522 | | Etotal =-13549.763 grad(E)=28.806 E(BOND)=2094.208 E(ANGL)=1687.684 | | E(DIHE)=2855.169 E(IMPR)=434.536 E(VDW )=750.429 E(ELEC)=-21478.370 | | E(HARM)=0.000 E(CDIH)=12.100 E(NCS )=0.000 E(NOE )=94.481 | | 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 719902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8256.631 E(kin)=5748.409 temperature=326.089 | | Etotal =-14005.040 grad(E)=27.930 E(BOND)=2081.544 E(ANGL)=1541.292 | | E(DIHE)=2871.728 E(IMPR)=324.976 E(VDW )=810.573 E(ELEC)=-21744.922 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=95.326 | | 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)=-8069.963 E(kin)=5781.179 temperature=327.947 | | Etotal =-13851.143 grad(E)=28.448 E(BOND)=2058.602 E(ANGL)=1623.794 | | E(DIHE)=2862.827 E(IMPR)=320.446 E(VDW )=798.679 E(ELEC)=-21625.371 | | E(HARM)=0.000 E(CDIH)=13.407 E(NCS )=0.000 E(NOE )=96.473 | | 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)=143.148 E(kin)=38.575 temperature=2.188 | | Etotal =133.536 grad(E)=0.272 E(BOND)=31.297 E(ANGL)=41.519 | | E(DIHE)=6.339 E(IMPR)=26.589 E(VDW )=38.826 E(ELEC)=109.873 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=6.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 721318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8453.596 E(kin)=5757.601 temperature=326.610 | | Etotal =-14211.197 grad(E)=27.963 E(BOND)=2001.853 E(ANGL)=1609.003 | | E(DIHE)=2857.578 E(IMPR)=301.762 E(VDW )=823.265 E(ELEC)=-21910.560 | | E(HARM)=0.000 E(CDIH)=15.332 E(NCS )=0.000 E(NOE )=90.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8340.825 E(kin)=5754.591 temperature=326.439 | | Etotal =-14095.416 grad(E)=28.092 E(BOND)=2040.181 E(ANGL)=1590.635 | | E(DIHE)=2862.611 E(IMPR)=307.024 E(VDW )=844.923 E(ELEC)=-21838.960 | | E(HARM)=0.000 E(CDIH)=15.289 E(NCS )=0.000 E(NOE )=82.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.854 E(kin)=31.108 temperature=1.765 | | Etotal =68.053 grad(E)=0.222 E(BOND)=36.051 E(ANGL)=32.985 | | E(DIHE)=4.639 E(IMPR)=14.075 E(VDW )=23.265 E(ELEC)=66.444 | | E(HARM)=0.000 E(CDIH)=4.571 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 100 steps ----------------------------- | E(kin)+E(total)=-8205.394 E(kin)=5767.885 temperature=327.193 | | Etotal =-13973.279 grad(E)=28.270 E(BOND)=2049.391 E(ANGL)=1607.215 | | E(DIHE)=2862.719 E(IMPR)=313.735 E(VDW )=821.801 E(ELEC)=-21732.166 | | E(HARM)=0.000 E(CDIH)=14.348 E(NCS )=0.000 E(NOE )=89.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.791 E(kin)=37.478 temperature=2.126 | | Etotal =161.706 grad(E)=0.306 E(BOND)=34.992 E(ANGL)=40.997 | | E(DIHE)=5.555 E(IMPR)=22.306 E(VDW )=39.484 E(ELEC)=140.173 | | E(HARM)=0.000 E(CDIH)=4.388 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 | ------------------------------------------------------------------------------- NBONDS: found 723255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8512.684 E(kin)=5716.333 temperature=324.269 | | Etotal =-14229.018 grad(E)=28.029 E(BOND)=2013.704 E(ANGL)=1572.693 | | E(DIHE)=2872.745 E(IMPR)=271.632 E(VDW )=838.524 E(ELEC)=-21911.431 | | E(HARM)=0.000 E(CDIH)=16.703 E(NCS )=0.000 E(NOE )=96.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8491.742 E(kin)=5736.109 temperature=325.391 | | Etotal =-14227.852 grad(E)=27.864 E(BOND)=2022.587 E(ANGL)=1559.810 | | E(DIHE)=2864.002 E(IMPR)=302.371 E(VDW )=834.839 E(ELEC)=-21917.709 | | E(HARM)=0.000 E(CDIH)=13.224 E(NCS )=0.000 E(NOE )=93.024 | | 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)=17.010 E(kin)=31.248 temperature=1.773 | | Etotal =31.712 grad(E)=0.158 E(BOND)=31.391 E(ANGL)=21.559 | | E(DIHE)=5.712 E(IMPR)=19.656 E(VDW )=21.324 E(ELEC)=29.744 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=4.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8300.843 E(kin)=5757.293 temperature=326.592 | | Etotal =-14058.137 grad(E)=28.134 E(BOND)=2040.457 E(ANGL)=1591.413 | | E(DIHE)=2863.147 E(IMPR)=309.947 E(VDW )=826.147 E(ELEC)=-21794.014 | | E(HARM)=0.000 E(CDIH)=13.974 E(NCS )=0.000 E(NOE )=90.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.095 E(kin)=38.552 temperature=2.187 | | Etotal =179.358 grad(E)=0.327 E(BOND)=36.116 E(ANGL)=42.129 | | E(DIHE)=5.641 E(IMPR)=22.118 E(VDW )=35.053 E(ELEC)=145.066 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=7.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8478.358 E(kin)=5692.879 temperature=322.938 | | Etotal =-14171.237 grad(E)=28.063 E(BOND)=2032.269 E(ANGL)=1567.145 | | E(DIHE)=2864.751 E(IMPR)=317.471 E(VDW )=814.146 E(ELEC)=-21877.507 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=97.830 | | 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)=-8502.300 E(kin)=5724.232 temperature=324.717 | | Etotal =-14226.532 grad(E)=27.869 E(BOND)=2020.368 E(ANGL)=1561.481 | | E(DIHE)=2866.489 E(IMPR)=295.329 E(VDW )=817.529 E(ELEC)=-21894.761 | | E(HARM)=0.000 E(CDIH)=12.637 E(NCS )=0.000 E(NOE )=94.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.473 E(kin)=32.667 temperature=1.853 | | Etotal =35.058 grad(E)=0.183 E(BOND)=28.100 E(ANGL)=26.325 | | E(DIHE)=17.146 E(IMPR)=16.937 E(VDW )=17.684 E(ELEC)=18.460 | | E(HARM)=0.000 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=4.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8351.208 E(kin)=5749.028 temperature=326.124 | | Etotal =-14100.236 grad(E)=28.068 E(BOND)=2035.435 E(ANGL)=1583.930 | | E(DIHE)=2863.982 E(IMPR)=306.292 E(VDW )=823.993 E(ELEC)=-21819.200 | | E(HARM)=0.000 E(CDIH)=13.639 E(NCS )=0.000 E(NOE )=91.693 | | 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)=191.074 E(kin)=39.830 temperature=2.259 | | Etotal =172.485 grad(E)=0.319 E(BOND)=35.375 E(ANGL)=40.894 | | E(DIHE)=9.973 E(IMPR)=21.879 E(VDW )=31.838 E(ELEC)=133.310 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=7.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00824 -0.01100 -0.00175 ang. mom. [amu A/ps] :-132986.14754 47076.62156 372172.37083 kin. ener. [Kcal/mol] : 0.06783 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8734.651 E(kin)=5301.349 temperature=300.728 | | Etotal =-14036.000 grad(E)=28.185 E(BOND)=1997.734 E(ANGL)=1612.348 | | E(DIHE)=2864.751 E(IMPR)=442.040 E(VDW )=814.146 E(ELEC)=-21877.507 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=97.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9334.304 E(kin)=5325.301 temperature=302.087 | | Etotal =-14659.605 grad(E)=27.119 E(BOND)=1887.643 E(ANGL)=1510.179 | | E(DIHE)=2878.911 E(IMPR)=295.672 E(VDW )=905.646 E(ELEC)=-22243.974 | | E(HARM)=0.000 E(CDIH)=12.799 E(NCS )=0.000 E(NOE )=93.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9109.770 E(kin)=5362.470 temperature=304.195 | | Etotal =-14472.241 grad(E)=27.118 E(BOND)=1921.468 E(ANGL)=1515.259 | | E(DIHE)=2864.667 E(IMPR)=319.459 E(VDW )=837.813 E(ELEC)=-22036.804 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=92.114 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.511 E(kin)=48.649 temperature=2.760 | | Etotal =138.831 grad(E)=0.299 E(BOND)=30.173 E(ANGL)=32.376 | | E(DIHE)=10.065 E(IMPR)=27.463 E(VDW )=31.798 E(ELEC)=115.103 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=5.202 | | 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 728245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9468.172 E(kin)=5305.122 temperature=300.942 | | Etotal =-14773.294 grad(E)=26.549 E(BOND)=1810.788 E(ANGL)=1534.645 | | E(DIHE)=2856.277 E(IMPR)=290.725 E(VDW )=942.251 E(ELEC)=-22305.070 | | E(HARM)=0.000 E(CDIH)=13.051 E(NCS )=0.000 E(NOE )=84.039 | | 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)=-9422.264 E(kin)=5303.309 temperature=300.839 | | Etotal =-14725.573 grad(E)=26.719 E(BOND)=1893.375 E(ANGL)=1480.197 | | E(DIHE)=2869.895 E(IMPR)=297.453 E(VDW )=945.265 E(ELEC)=-22317.721 | | E(HARM)=0.000 E(CDIH)=13.176 E(NCS )=0.000 E(NOE )=92.787 | | 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)=29.920 E(kin)=27.547 temperature=1.563 | | Etotal =34.912 grad(E)=0.240 E(BOND)=32.272 E(ANGL)=24.316 | | E(DIHE)=9.501 E(IMPR)=10.462 E(VDW )=13.293 E(ELEC)=26.341 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=5.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9266.017 E(kin)=5332.889 temperature=302.517 | | Etotal =-14598.907 grad(E)=26.919 E(BOND)=1907.421 E(ANGL)=1497.728 | | E(DIHE)=2867.281 E(IMPR)=308.456 E(VDW )=891.539 E(ELEC)=-22177.263 | | E(HARM)=0.000 E(CDIH)=13.479 E(NCS )=0.000 E(NOE )=92.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.207 E(kin)=49.374 temperature=2.801 | | Etotal =162.144 grad(E)=0.337 E(BOND)=34.253 E(ANGL)=33.572 | | E(DIHE)=10.130 E(IMPR)=23.514 E(VDW )=58.995 E(ELEC)=163.401 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=5.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9610.148 E(kin)=5247.986 temperature=297.701 | | Etotal =-14858.134 grad(E)=26.549 E(BOND)=1901.316 E(ANGL)=1424.894 | | E(DIHE)=2852.080 E(IMPR)=307.832 E(VDW )=877.594 E(ELEC)=-22331.597 | | E(HARM)=0.000 E(CDIH)=12.363 E(NCS )=0.000 E(NOE )=97.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9554.347 E(kin)=5305.114 temperature=300.942 | | Etotal =-14859.461 grad(E)=26.552 E(BOND)=1888.581 E(ANGL)=1456.824 | | E(DIHE)=2858.093 E(IMPR)=288.012 E(VDW )=881.696 E(ELEC)=-22337.178 | | E(HARM)=0.000 E(CDIH)=15.743 E(NCS )=0.000 E(NOE )=88.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.442 E(kin)=28.564 temperature=1.620 | | Etotal =49.151 grad(E)=0.128 E(BOND)=32.781 E(ANGL)=30.263 | | E(DIHE)=5.699 E(IMPR)=8.899 E(VDW )=17.471 E(ELEC)=20.004 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=5.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9362.127 E(kin)=5323.631 temperature=301.992 | | Etotal =-14685.758 grad(E)=26.797 E(BOND)=1901.141 E(ANGL)=1484.094 | | E(DIHE)=2864.219 E(IMPR)=301.641 E(VDW )=888.258 E(ELEC)=-22230.568 | | E(HARM)=0.000 E(CDIH)=14.234 E(NCS )=0.000 E(NOE )=91.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.641 E(kin)=45.482 temperature=2.580 | | Etotal =182.808 grad(E)=0.333 E(BOND)=34.918 E(ANGL)=37.795 | | E(DIHE)=9.900 E(IMPR)=22.088 E(VDW )=49.432 E(ELEC)=153.675 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=5.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9553.494 E(kin)=5348.217 temperature=303.387 | | Etotal =-14901.711 grad(E)=26.299 E(BOND)=1830.925 E(ANGL)=1437.522 | | E(DIHE)=2845.661 E(IMPR)=275.569 E(VDW )=937.365 E(ELEC)=-22336.238 | | E(HARM)=0.000 E(CDIH)=21.365 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)=-9592.414 E(kin)=5283.587 temperature=299.721 | | Etotal =-14876.001 grad(E)=26.471 E(BOND)=1865.225 E(ANGL)=1435.558 | | E(DIHE)=2853.005 E(IMPR)=298.525 E(VDW )=911.058 E(ELEC)=-22347.437 | | E(HARM)=0.000 E(CDIH)=10.557 E(NCS )=0.000 E(NOE )=97.508 | | 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)=23.477 E(kin)=34.427 temperature=1.953 | | Etotal =40.354 grad(E)=0.175 E(BOND)=30.458 E(ANGL)=23.794 | | E(DIHE)=6.323 E(IMPR)=13.637 E(VDW )=29.059 E(ELEC)=20.876 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=7.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9419.699 E(kin)=5313.620 temperature=301.424 | | Etotal =-14733.319 grad(E)=26.715 E(BOND)=1892.162 E(ANGL)=1471.960 | | E(DIHE)=2861.415 E(IMPR)=300.862 E(VDW )=893.958 E(ELEC)=-22259.785 | | E(HARM)=0.000 E(CDIH)=13.315 E(NCS )=0.000 E(NOE )=92.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.746 E(kin)=46.351 temperature=2.629 | | Etotal =179.603 grad(E)=0.333 E(BOND)=37.259 E(ANGL)=40.677 | | E(DIHE)=10.348 E(IMPR)=20.352 E(VDW )=46.273 E(ELEC)=142.765 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=6.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00626 0.02486 0.01071 ang. mom. [amu A/ps] : -94898.88820 -36435.00992-120669.09383 kin. ener. [Kcal/mol] : 0.27277 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9994.242 E(kin)=4803.969 temperature=272.513 | | Etotal =-14798.210 grad(E)=26.542 E(BOND)=1804.054 E(ANGL)=1478.591 | | E(DIHE)=2845.661 E(IMPR)=364.871 E(VDW )=937.365 E(ELEC)=-22336.238 | | E(HARM)=0.000 E(CDIH)=21.365 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 | ------------------------------------------------------------------------------- NBONDS: found 732671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10444.680 E(kin)=4939.246 temperature=280.187 | | Etotal =-15383.926 grad(E)=25.510 E(BOND)=1788.342 E(ANGL)=1323.541 | | E(DIHE)=2845.400 E(IMPR)=263.328 E(VDW )=1023.141 E(ELEC)=-22720.092 | | E(HARM)=0.000 E(CDIH)=10.958 E(NCS )=0.000 E(NOE )=81.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10227.638 E(kin)=4906.013 temperature=278.302 | | Etotal =-15133.651 grad(E)=25.808 E(BOND)=1818.921 E(ANGL)=1365.224 | | E(DIHE)=2856.463 E(IMPR)=289.970 E(VDW )=992.871 E(ELEC)=-22558.732 | | E(HARM)=0.000 E(CDIH)=10.890 E(NCS )=0.000 E(NOE )=90.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.727 E(kin)=37.321 temperature=2.117 | | Etotal =140.318 grad(E)=0.257 E(BOND)=25.270 E(ANGL)=40.023 | | E(DIHE)=9.764 E(IMPR)=20.078 E(VDW )=27.321 E(ELEC)=119.236 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=4.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10604.383 E(kin)=4873.589 temperature=276.463 | | Etotal =-15477.972 grad(E)=25.380 E(BOND)=1748.182 E(ANGL)=1353.686 | | E(DIHE)=2843.726 E(IMPR)=279.228 E(VDW )=1000.719 E(ELEC)=-22809.932 | | E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=93.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10564.591 E(kin)=4865.341 temperature=275.995 | | Etotal =-15429.932 grad(E)=25.444 E(BOND)=1789.303 E(ANGL)=1321.683 | | E(DIHE)=2851.029 E(IMPR)=278.332 E(VDW )=995.897 E(ELEC)=-22770.576 | | E(HARM)=0.000 E(CDIH)=12.905 E(NCS )=0.000 E(NOE )=91.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.437 E(kin)=28.122 temperature=1.595 | | Etotal =36.128 grad(E)=0.192 E(BOND)=26.177 E(ANGL)=19.283 | | E(DIHE)=3.714 E(IMPR)=8.735 E(VDW )=17.470 E(ELEC)=30.784 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=5.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10396.114 E(kin)=4885.677 temperature=277.149 | | Etotal =-15281.791 grad(E)=25.626 E(BOND)=1804.112 E(ANGL)=1343.453 | | E(DIHE)=2853.746 E(IMPR)=284.151 E(VDW )=994.384 E(ELEC)=-22664.654 | | E(HARM)=0.000 E(CDIH)=11.898 E(NCS )=0.000 E(NOE )=91.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.039 E(kin)=38.799 temperature=2.201 | | Etotal =180.119 grad(E)=0.291 E(BOND)=29.685 E(ANGL)=38.220 | | E(DIHE)=7.871 E(IMPR)=16.540 E(VDW )=22.981 E(ELEC)=137.120 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=4.956 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10680.600 E(kin)=4858.574 temperature=275.611 | | Etotal =-15539.174 grad(E)=25.309 E(BOND)=1773.066 E(ANGL)=1287.829 | | E(DIHE)=2859.256 E(IMPR)=284.091 E(VDW )=1086.139 E(ELEC)=-22936.904 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=96.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10633.737 E(kin)=4857.241 temperature=275.535 | | Etotal =-15490.978 grad(E)=25.362 E(BOND)=1796.057 E(ANGL)=1326.473 | | E(DIHE)=2859.943 E(IMPR)=268.029 E(VDW )=1077.795 E(ELEC)=-22925.851 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=94.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.660 E(kin)=25.157 temperature=1.427 | | Etotal =34.494 grad(E)=0.165 E(BOND)=30.185 E(ANGL)=25.726 | | E(DIHE)=7.227 E(IMPR)=9.494 E(VDW )=26.347 E(ELEC)=48.398 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=3.283 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10475.322 E(kin)=4876.198 temperature=276.611 | | Etotal =-15351.520 grad(E)=25.538 E(BOND)=1801.427 E(ANGL)=1337.793 | | E(DIHE)=2855.812 E(IMPR)=278.777 E(VDW )=1022.188 E(ELEC)=-22751.720 | | E(HARM)=0.000 E(CDIH)=11.989 E(NCS )=0.000 E(NOE )=92.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=196.366 E(kin)=37.339 temperature=2.118 | | Etotal =178.184 grad(E)=0.284 E(BOND)=30.093 E(ANGL)=35.476 | | E(DIHE)=8.200 E(IMPR)=16.438 E(VDW )=46.147 E(ELEC)=168.749 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=4.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10696.435 E(kin)=4849.477 temperature=275.095 | | Etotal =-15545.912 grad(E)=25.264 E(BOND)=1799.514 E(ANGL)=1318.561 | | E(DIHE)=2858.776 E(IMPR)=285.246 E(VDW )=1010.713 E(ELEC)=-22909.733 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=78.039 | | 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)=-10674.756 E(kin)=4849.405 temperature=275.091 | | Etotal =-15524.161 grad(E)=25.287 E(BOND)=1779.550 E(ANGL)=1317.474 | | E(DIHE)=2859.736 E(IMPR)=281.878 E(VDW )=1055.192 E(ELEC)=-22925.298 | | E(HARM)=0.000 E(CDIH)=13.913 E(NCS )=0.000 E(NOE )=93.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.110 E(kin)=17.618 temperature=0.999 | | Etotal =21.683 grad(E)=0.114 E(BOND)=20.299 E(ANGL)=19.487 | | E(DIHE)=6.763 E(IMPR)=9.397 E(VDW )=39.922 E(ELEC)=25.452 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=6.544 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10525.180 E(kin)=4869.500 temperature=276.231 | | Etotal =-15394.681 grad(E)=25.475 E(BOND)=1795.958 E(ANGL)=1332.714 | | E(DIHE)=2856.793 E(IMPR)=279.552 E(VDW )=1030.439 E(ELEC)=-22795.114 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=92.509 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.824 E(kin)=35.467 temperature=2.012 | | Etotal =171.808 grad(E)=0.275 E(BOND)=29.529 E(ANGL)=33.410 | | E(DIHE)=8.047 E(IMPR)=15.051 E(VDW )=46.903 E(ELEC)=164.828 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=5.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00470 -0.00530 0.02198 ang. mom. [amu A/ps] : 61580.39475 112067.31711 96710.39645 kin. ener. [Kcal/mol] : 0.18848 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11092.945 E(kin)=4350.278 temperature=246.777 | | Etotal =-15443.223 grad(E)=25.645 E(BOND)=1772.203 E(ANGL)=1360.660 | | E(DIHE)=2858.776 E(IMPR)=373.147 E(VDW )=1010.713 E(ELEC)=-22909.733 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=78.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11480.058 E(kin)=4441.281 temperature=251.939 | | Etotal =-15921.339 grad(E)=24.601 E(BOND)=1674.102 E(ANGL)=1250.049 | | E(DIHE)=2855.174 E(IMPR)=267.326 E(VDW )=1093.758 E(ELEC)=-23166.994 | | E(HARM)=0.000 E(CDIH)=12.821 E(NCS )=0.000 E(NOE )=92.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11334.597 E(kin)=4455.495 temperature=252.746 | | Etotal =-15790.092 grad(E)=25.016 E(BOND)=1736.608 E(ANGL)=1258.732 | | E(DIHE)=2862.614 E(IMPR)=266.827 E(VDW )=1017.102 E(ELEC)=-23040.521 | | E(HARM)=0.000 E(CDIH)=12.519 E(NCS )=0.000 E(NOE )=96.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.733 E(kin)=43.191 temperature=2.450 | | Etotal =110.798 grad(E)=0.280 E(BOND)=30.991 E(ANGL)=35.543 | | E(DIHE)=4.787 E(IMPR)=17.805 E(VDW )=36.824 E(ELEC)=82.535 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=7.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11703.730 E(kin)=4423.528 temperature=250.932 | | Etotal =-16127.258 grad(E)=24.712 E(BOND)=1679.099 E(ANGL)=1270.371 | | E(DIHE)=2849.767 E(IMPR)=254.000 E(VDW )=1109.155 E(ELEC)=-23405.675 | | E(HARM)=0.000 E(CDIH)=14.848 E(NCS )=0.000 E(NOE )=101.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11581.569 E(kin)=4435.320 temperature=251.601 | | Etotal =-16016.889 grad(E)=24.680 E(BOND)=1713.077 E(ANGL)=1247.188 | | E(DIHE)=2850.606 E(IMPR)=261.071 E(VDW )=1112.002 E(ELEC)=-23306.914 | | E(HARM)=0.000 E(CDIH)=11.456 E(NCS )=0.000 E(NOE )=94.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.549 E(kin)=31.862 temperature=1.807 | | Etotal =67.600 grad(E)=0.230 E(BOND)=26.818 E(ANGL)=25.950 | | E(DIHE)=3.857 E(IMPR)=9.762 E(VDW )=9.205 E(ELEC)=65.952 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=4.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11458.083 E(kin)=4445.407 temperature=252.173 | | Etotal =-15903.490 grad(E)=24.848 E(BOND)=1724.842 E(ANGL)=1252.960 | | E(DIHE)=2856.610 E(IMPR)=263.949 E(VDW )=1064.552 E(ELEC)=-23173.718 | | E(HARM)=0.000 E(CDIH)=11.988 E(NCS )=0.000 E(NOE )=95.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.954 E(kin)=39.270 temperature=2.228 | | Etotal =145.884 grad(E)=0.306 E(BOND)=31.277 E(ANGL)=31.649 | | E(DIHE)=7.413 E(IMPR)=14.644 E(VDW )=54.515 E(ELEC)=152.716 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11706.951 E(kin)=4379.975 temperature=248.462 | | Etotal =-16086.927 grad(E)=24.543 E(BOND)=1641.374 E(ANGL)=1233.456 | | E(DIHE)=2853.674 E(IMPR)=252.322 E(VDW )=1109.396 E(ELEC)=-23276.738 | | E(HARM)=0.000 E(CDIH)=7.574 E(NCS )=0.000 E(NOE )=92.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11740.331 E(kin)=4405.864 temperature=249.930 | | Etotal =-16146.195 grad(E)=24.468 E(BOND)=1689.177 E(ANGL)=1223.149 | | E(DIHE)=2849.599 E(IMPR)=257.247 E(VDW )=1095.577 E(ELEC)=-23363.134 | | E(HARM)=0.000 E(CDIH)=11.623 E(NCS )=0.000 E(NOE )=90.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.551 E(kin)=27.402 temperature=1.554 | | Etotal =32.872 grad(E)=0.111 E(BOND)=28.640 E(ANGL)=21.633 | | E(DIHE)=4.943 E(IMPR)=9.758 E(VDW )=19.849 E(ELEC)=55.818 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=5.610 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11552.166 E(kin)=4432.226 temperature=251.426 | | Etotal =-15984.392 grad(E)=24.721 E(BOND)=1712.954 E(ANGL)=1243.023 | | E(DIHE)=2854.273 E(IMPR)=261.715 E(VDW )=1074.894 E(ELEC)=-23236.856 | | E(HARM)=0.000 E(CDIH)=11.866 E(NCS )=0.000 E(NOE )=93.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.680 E(kin)=40.322 temperature=2.287 | | Etotal =166.248 grad(E)=0.314 E(BOND)=34.760 E(ANGL)=31.957 | | E(DIHE)=7.463 E(IMPR)=13.590 E(VDW )=48.233 E(ELEC)=156.715 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=6.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11705.226 E(kin)=4441.116 temperature=251.930 | | Etotal =-16146.342 grad(E)=24.598 E(BOND)=1654.598 E(ANGL)=1211.437 | | E(DIHE)=2845.615 E(IMPR)=269.789 E(VDW )=1021.826 E(ELEC)=-23246.864 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=85.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11690.941 E(kin)=4408.662 temperature=250.089 | | Etotal =-16099.603 grad(E)=24.528 E(BOND)=1690.426 E(ANGL)=1210.677 | | E(DIHE)=2859.184 E(IMPR)=258.426 E(VDW )=1049.536 E(ELEC)=-23269.755 | | E(HARM)=0.000 E(CDIH)=9.965 E(NCS )=0.000 E(NOE )=91.938 | | 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)=9.423 E(kin)=25.021 temperature=1.419 | | Etotal =25.224 grad(E)=0.114 E(BOND)=26.527 E(ANGL)=17.870 | | E(DIHE)=5.486 E(IMPR)=9.403 E(VDW )=33.280 E(ELEC)=46.067 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=5.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11586.860 E(kin)=4426.335 temperature=251.092 | | Etotal =-16013.195 grad(E)=24.673 E(BOND)=1707.322 E(ANGL)=1234.936 | | E(DIHE)=2855.501 E(IMPR)=260.893 E(VDW )=1068.555 E(ELEC)=-23245.081 | | E(HARM)=0.000 E(CDIH)=11.391 E(NCS )=0.000 E(NOE )=93.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.729 E(kin)=38.471 temperature=2.182 | | Etotal =152.894 grad(E)=0.290 E(BOND)=34.311 E(ANGL)=32.279 | | E(DIHE)=7.336 E(IMPR)=12.753 E(VDW )=46.285 E(ELEC)=138.395 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=6.243 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.02398 0.00298 -0.01154 ang. mom. [amu A/ps] : 15430.83485-126746.19384-229924.42899 kin. ener. [Kcal/mol] : 0.25349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12003.032 E(kin)=4039.372 temperature=229.140 | | Etotal =-16042.404 grad(E)=25.150 E(BOND)=1631.984 E(ANGL)=1250.851 | | E(DIHE)=2845.615 E(IMPR)=356.928 E(VDW )=1021.826 E(ELEC)=-23246.864 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=85.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12654.704 E(kin)=3998.876 temperature=226.843 | | Etotal =-16653.580 grad(E)=23.795 E(BOND)=1578.238 E(ANGL)=1093.794 | | E(DIHE)=2846.529 E(IMPR)=257.653 E(VDW )=1125.547 E(ELEC)=-23654.847 | | E(HARM)=0.000 E(CDIH)=9.687 E(NCS )=0.000 E(NOE )=89.818 | | 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)=-12396.042 E(kin)=4044.845 temperature=229.451 | | Etotal =-16440.886 grad(E)=24.241 E(BOND)=1624.086 E(ANGL)=1153.150 | | E(DIHE)=2855.952 E(IMPR)=271.036 E(VDW )=1052.851 E(ELEC)=-23500.512 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=94.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.927 E(kin)=37.837 temperature=2.146 | | Etotal =157.742 grad(E)=0.293 E(BOND)=33.119 E(ANGL)=29.789 | | E(DIHE)=5.600 E(IMPR)=20.393 E(VDW )=37.363 E(ELEC)=135.970 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=6.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12697.660 E(kin)=3975.668 temperature=225.527 | | Etotal =-16673.328 grad(E)=23.839 E(BOND)=1588.650 E(ANGL)=1110.510 | | E(DIHE)=2857.672 E(IMPR)=240.433 E(VDW )=1250.716 E(ELEC)=-23821.648 | | E(HARM)=0.000 E(CDIH)=9.195 E(NCS )=0.000 E(NOE )=91.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12660.700 E(kin)=3971.468 temperature=225.288 | | Etotal =-16632.168 grad(E)=23.880 E(BOND)=1607.459 E(ANGL)=1124.262 | | E(DIHE)=2855.363 E(IMPR)=246.961 E(VDW )=1219.810 E(ELEC)=-23787.356 | | E(HARM)=0.000 E(CDIH)=12.034 E(NCS )=0.000 E(NOE )=89.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.571 E(kin)=19.864 temperature=1.127 | | Etotal =25.919 grad(E)=0.131 E(BOND)=26.650 E(ANGL)=14.193 | | E(DIHE)=5.236 E(IMPR)=10.895 E(VDW )=28.903 E(ELEC)=51.412 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=6.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12528.371 E(kin)=4008.156 temperature=227.370 | | Etotal =-16536.527 grad(E)=24.061 E(BOND)=1615.772 E(ANGL)=1138.706 | | E(DIHE)=2855.657 E(IMPR)=258.999 E(VDW )=1136.330 E(ELEC)=-23643.934 | | E(HARM)=0.000 E(CDIH)=10.249 E(NCS )=0.000 E(NOE )=91.693 | | 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 100 steps ----------------------- | E(kin)+E(total)=186.747 E(kin)=47.530 temperature=2.696 | | Etotal =148.069 grad(E)=0.290 E(BOND)=31.187 E(ANGL)=27.442 | | E(DIHE)=5.429 E(IMPR)=20.303 E(VDW )=89.914 E(ELEC)=176.452 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12776.122 E(kin)=3955.454 temperature=224.380 | | Etotal =-16731.576 grad(E)=23.647 E(BOND)=1573.816 E(ANGL)=1121.481 | | E(DIHE)=2854.815 E(IMPR)=249.135 E(VDW )=1302.429 E(ELEC)=-23936.483 | | E(HARM)=0.000 E(CDIH)=16.227 E(NCS )=0.000 E(NOE )=87.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12753.605 E(kin)=3975.169 temperature=225.498 | | Etotal =-16728.774 grad(E)=23.689 E(BOND)=1601.030 E(ANGL)=1118.215 | | E(DIHE)=2850.386 E(IMPR)=246.905 E(VDW )=1268.972 E(ELEC)=-23916.512 | | E(HARM)=0.000 E(CDIH)=10.270 E(NCS )=0.000 E(NOE )=91.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.859 E(kin)=20.387 temperature=1.157 | | Etotal =29.498 grad(E)=0.145 E(BOND)=28.335 E(ANGL)=16.644 | | E(DIHE)=7.655 E(IMPR)=9.947 E(VDW )=14.279 E(ELEC)=41.767 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=4.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12603.449 E(kin)=3997.161 temperature=226.746 | | Etotal =-16600.610 grad(E)=23.937 E(BOND)=1610.858 E(ANGL)=1131.876 | | E(DIHE)=2853.900 E(IMPR)=254.967 E(VDW )=1180.544 E(ELEC)=-23734.793 | | E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=91.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.550 E(kin)=43.433 temperature=2.464 | | Etotal =152.051 grad(E)=0.306 E(BOND)=31.054 E(ANGL)=26.224 | | E(DIHE)=6.735 E(IMPR)=18.447 E(VDW )=96.785 E(ELEC)=194.549 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=6.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12881.637 E(kin)=3974.264 temperature=225.447 | | Etotal =-16855.901 grad(E)=23.428 E(BOND)=1596.287 E(ANGL)=1079.914 | | E(DIHE)=2863.869 E(IMPR)=252.938 E(VDW )=1200.858 E(ELEC)=-23943.009 | | E(HARM)=0.000 E(CDIH)=14.753 E(NCS )=0.000 E(NOE )=78.489 | | 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)=-12825.690 E(kin)=3979.799 temperature=225.761 | | Etotal =-16805.489 grad(E)=23.555 E(BOND)=1591.645 E(ANGL)=1098.241 | | E(DIHE)=2856.681 E(IMPR)=252.590 E(VDW )=1250.163 E(ELEC)=-23958.181 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=90.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.016 E(kin)=19.812 temperature=1.124 | | Etotal =43.606 grad(E)=0.125 E(BOND)=25.425 E(ANGL)=14.160 | | E(DIHE)=4.045 E(IMPR)=11.063 E(VDW )=29.098 E(ELEC)=27.160 | | E(HARM)=0.000 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=6.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12659.009 E(kin)=3992.820 temperature=226.500 | | Etotal =-16651.829 grad(E)=23.841 E(BOND)=1606.055 E(ANGL)=1123.467 | | E(DIHE)=2854.595 E(IMPR)=254.373 E(VDW )=1197.949 E(ELEC)=-23790.640 | | E(HARM)=0.000 E(CDIH)=10.865 E(NCS )=0.000 E(NOE )=91.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.108 E(kin)=39.617 temperature=2.247 | | Etotal =160.267 grad(E)=0.319 E(BOND)=30.888 E(ANGL)=27.893 | | E(DIHE)=6.289 E(IMPR)=16.937 E(VDW )=90.255 E(ELEC)=194.751 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=6.308 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00426 0.00097 -0.03410 ang. mom. [amu A/ps] : 123902.18342 2833.97288 48684.96687 kin. ener. [Kcal/mol] : 0.41759 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13338.743 E(kin)=3486.499 temperature=197.778 | | Etotal =-16825.242 grad(E)=23.556 E(BOND)=1572.751 E(ANGL)=1115.117 | | E(DIHE)=2863.869 E(IMPR)=271.931 E(VDW )=1200.858 E(ELEC)=-23943.009 | | E(HARM)=0.000 E(CDIH)=14.753 E(NCS )=0.000 E(NOE )=78.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13754.146 E(kin)=3541.653 temperature=200.906 | | Etotal =-17295.799 grad(E)=22.607 E(BOND)=1484.617 E(ANGL)=1026.675 | | E(DIHE)=2859.936 E(IMPR)=223.557 E(VDW )=1244.234 E(ELEC)=-24238.745 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=90.253 | | 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)=-13572.699 E(kin)=3577.166 temperature=202.921 | | Etotal =-17149.865 grad(E)=22.742 E(BOND)=1527.568 E(ANGL)=1036.219 | | E(DIHE)=2857.274 E(IMPR)=242.838 E(VDW )=1212.278 E(ELEC)=-24128.685 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=89.845 | | 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)=134.601 E(kin)=26.759 temperature=1.518 | | Etotal =124.094 grad(E)=0.244 E(BOND)=40.234 E(ANGL)=32.090 | | E(DIHE)=5.092 E(IMPR)=13.906 E(VDW )=26.313 E(ELEC)=108.354 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=5.243 | | 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 754343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13824.382 E(kin)=3545.339 temperature=201.116 | | Etotal =-17369.721 grad(E)=22.405 E(BOND)=1476.895 E(ANGL)=1007.000 | | E(DIHE)=2856.916 E(IMPR)=227.559 E(VDW )=1286.843 E(ELEC)=-24328.225 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=91.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13783.993 E(kin)=3534.177 temperature=200.482 | | Etotal =-17318.170 grad(E)=22.462 E(BOND)=1516.704 E(ANGL)=1028.299 | | E(DIHE)=2849.638 E(IMPR)=222.611 E(VDW )=1283.408 E(ELEC)=-24321.725 | | E(HARM)=0.000 E(CDIH)=12.281 E(NCS )=0.000 E(NOE )=90.615 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.307 E(kin)=15.466 temperature=0.877 | | Etotal =27.580 grad(E)=0.113 E(BOND)=37.112 E(ANGL)=17.015 | | E(DIHE)=5.919 E(IMPR)=8.357 E(VDW )=16.489 E(ELEC)=46.422 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=5.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13678.346 E(kin)=3555.671 temperature=201.702 | | Etotal =-17234.017 grad(E)=22.602 E(BOND)=1522.136 E(ANGL)=1032.259 | | E(DIHE)=2853.456 E(IMPR)=232.724 E(VDW )=1247.843 E(ELEC)=-24225.205 | | E(HARM)=0.000 E(CDIH)=12.540 E(NCS )=0.000 E(NOE )=90.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.920 E(kin)=30.654 temperature=1.739 | | Etotal =123.133 grad(E)=0.236 E(BOND)=39.084 E(ANGL)=25.987 | | E(DIHE)=6.713 E(IMPR)=15.293 E(VDW )=41.797 E(ELEC)=127.530 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=5.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13890.090 E(kin)=3549.649 temperature=201.360 | | Etotal =-17439.739 grad(E)=22.276 E(BOND)=1452.325 E(ANGL)=999.973 | | E(DIHE)=2849.770 E(IMPR)=226.245 E(VDW )=1272.921 E(ELEC)=-24338.976 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=90.623 | | 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)=-13869.266 E(kin)=3533.816 temperature=200.462 | | Etotal =-17403.082 grad(E)=22.332 E(BOND)=1506.810 E(ANGL)=999.250 | | E(DIHE)=2854.730 E(IMPR)=225.606 E(VDW )=1313.690 E(ELEC)=-24403.256 | | E(HARM)=0.000 E(CDIH)=9.862 E(NCS )=0.000 E(NOE )=90.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.142 E(kin)=23.155 temperature=1.313 | | Etotal =23.736 grad(E)=0.134 E(BOND)=33.948 E(ANGL)=17.918 | | E(DIHE)=4.376 E(IMPR)=7.905 E(VDW )=28.513 E(ELEC)=32.347 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=3.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13741.986 E(kin)=3548.386 temperature=201.288 | | Etotal =-17290.372 grad(E)=22.512 E(BOND)=1517.027 E(ANGL)=1021.256 | | E(DIHE)=2853.880 E(IMPR)=230.351 E(VDW )=1269.792 E(ELEC)=-24284.556 | | E(HARM)=0.000 E(CDIH)=11.648 E(NCS )=0.000 E(NOE )=90.229 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.701 E(kin)=30.188 temperature=1.712 | | Etotal =129.024 grad(E)=0.244 E(BOND)=38.141 E(ANGL)=28.273 | | E(DIHE)=6.065 E(IMPR)=13.712 E(VDW )=48.981 E(ELEC)=135.042 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=5.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13921.728 E(kin)=3549.950 temperature=201.377 | | Etotal =-17471.678 grad(E)=22.254 E(BOND)=1465.680 E(ANGL)=1020.374 | | E(DIHE)=2838.923 E(IMPR)=222.866 E(VDW )=1271.960 E(ELEC)=-24384.681 | | E(HARM)=0.000 E(CDIH)=8.031 E(NCS )=0.000 E(NOE )=85.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13916.516 E(kin)=3529.858 temperature=200.237 | | Etotal =-17446.374 grad(E)=22.266 E(BOND)=1493.803 E(ANGL)=1000.363 | | E(DIHE)=2843.944 E(IMPR)=224.120 E(VDW )=1237.942 E(ELEC)=-24343.070 | | E(HARM)=0.000 E(CDIH)=7.471 E(NCS )=0.000 E(NOE )=89.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.178 E(kin)=18.872 temperature=1.071 | | Etotal =19.247 grad(E)=0.135 E(BOND)=29.277 E(ANGL)=18.095 | | E(DIHE)=6.731 E(IMPR)=7.470 E(VDW )=29.744 E(ELEC)=49.968 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13785.619 E(kin)=3543.754 temperature=201.026 | | Etotal =-17329.373 grad(E)=22.451 E(BOND)=1511.221 E(ANGL)=1016.033 | | E(DIHE)=2851.396 E(IMPR)=228.793 E(VDW )=1261.829 E(ELEC)=-24299.184 | | E(HARM)=0.000 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=89.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.675 E(kin)=28.929 temperature=1.641 | | Etotal =130.924 grad(E)=0.246 E(BOND)=37.503 E(ANGL)=27.627 | | E(DIHE)=7.578 E(IMPR)=12.738 E(VDW )=47.019 E(ELEC)=122.243 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00082 -0.00121 0.00773 ang. mom. [amu A/ps] : 79480.80992-210286.12508 152470.26909 kin. ener. [Kcal/mol] : 0.02184 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14414.252 E(kin)=3033.471 temperature=172.079 | | Etotal =-17447.723 grad(E)=22.328 E(BOND)=1445.367 E(ANGL)=1055.546 | | E(DIHE)=2838.923 E(IMPR)=231.962 E(VDW )=1271.960 E(ELEC)=-24384.681 | | E(HARM)=0.000 E(CDIH)=8.031 E(NCS )=0.000 E(NOE )=85.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14740.471 E(kin)=3115.226 temperature=176.717 | | Etotal =-17855.697 grad(E)=21.167 E(BOND)=1396.855 E(ANGL)=920.087 | | E(DIHE)=2843.558 E(IMPR)=199.997 E(VDW )=1250.309 E(ELEC)=-24564.125 | | E(HARM)=0.000 E(CDIH)=9.972 E(NCS )=0.000 E(NOE )=87.650 | | 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)=-14623.560 E(kin)=3126.021 temperature=177.329 | | Etotal =-17749.581 grad(E)=21.326 E(BOND)=1420.390 E(ANGL)=928.601 | | E(DIHE)=2840.938 E(IMPR)=206.952 E(VDW )=1208.789 E(ELEC)=-24453.805 | | E(HARM)=0.000 E(CDIH)=11.063 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)=111.968 E(kin)=31.620 temperature=1.794 | | Etotal =96.641 grad(E)=0.251 E(BOND)=35.987 E(ANGL)=27.923 | | E(DIHE)=5.521 E(IMPR)=7.542 E(VDW )=40.140 E(ELEC)=63.322 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14902.364 E(kin)=3117.980 temperature=176.873 | | Etotal =-18020.344 grad(E)=20.727 E(BOND)=1380.147 E(ANGL)=885.895 | | E(DIHE)=2848.430 E(IMPR)=201.605 E(VDW )=1416.724 E(ELEC)=-24848.603 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=85.001 | | 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)=-14831.556 E(kin)=3104.519 temperature=176.109 | | Etotal =-17936.075 grad(E)=20.951 E(BOND)=1408.400 E(ANGL)=897.209 | | E(DIHE)=2848.456 E(IMPR)=210.502 E(VDW )=1355.849 E(ELEC)=-24756.816 | | E(HARM)=0.000 E(CDIH)=9.767 E(NCS )=0.000 E(NOE )=90.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.416 E(kin)=14.990 temperature=0.850 | | Etotal =40.061 grad(E)=0.157 E(BOND)=29.422 E(ANGL)=19.043 | | E(DIHE)=4.170 E(IMPR)=7.653 E(VDW )=74.610 E(ELEC)=116.035 | | E(HARM)=0.000 E(CDIH)=2.118 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 100 steps ----------------------------- | E(kin)+E(total)=-14727.558 E(kin)=3115.270 temperature=176.719 | | Etotal =-17842.828 grad(E)=21.138 E(BOND)=1414.395 E(ANGL)=912.905 | | E(DIHE)=2844.697 E(IMPR)=208.727 E(VDW )=1282.319 E(ELEC)=-24605.310 | | E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=89.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.794 E(kin)=26.978 temperature=1.530 | | Etotal =119.026 grad(E)=0.281 E(BOND)=33.411 E(ANGL)=28.593 | | E(DIHE)=6.170 E(IMPR)=7.802 E(VDW )=94.845 E(ELEC)=178.019 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=3.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14915.589 E(kin)=3108.856 temperature=176.355 | | Etotal =-18024.446 grad(E)=20.739 E(BOND)=1356.523 E(ANGL)=870.410 | | E(DIHE)=2858.534 E(IMPR)=191.772 E(VDW )=1363.332 E(ELEC)=-24764.926 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=88.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14919.667 E(kin)=3086.250 temperature=175.073 | | Etotal =-18005.917 grad(E)=20.782 E(BOND)=1405.966 E(ANGL)=891.839 | | E(DIHE)=2854.663 E(IMPR)=202.906 E(VDW )=1362.375 E(ELEC)=-24823.647 | | E(HARM)=0.000 E(CDIH)=10.299 E(NCS )=0.000 E(NOE )=89.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.042 E(kin)=12.821 temperature=0.727 | | Etotal =12.756 grad(E)=0.108 E(BOND)=29.159 E(ANGL)=13.162 | | E(DIHE)=4.557 E(IMPR)=5.953 E(VDW )=21.287 E(ELEC)=36.863 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=3.139 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14791.595 E(kin)=3105.596 temperature=176.170 | | Etotal =-17897.191 grad(E)=21.020 E(BOND)=1411.585 E(ANGL)=905.883 | | E(DIHE)=2848.019 E(IMPR)=206.787 E(VDW )=1309.004 E(ELEC)=-24678.089 | | E(HARM)=0.000 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=89.244 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.941 E(kin)=26.966 temperature=1.530 | | Etotal =124.136 grad(E)=0.291 E(BOND)=32.302 E(ANGL)=26.484 | | E(DIHE)=7.374 E(IMPR)=7.741 E(VDW )=87.019 E(ELEC)=179.370 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=3.232 | | 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 763021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14959.025 E(kin)=3091.382 temperature=175.364 | | Etotal =-18050.406 grad(E)=20.689 E(BOND)=1325.581 E(ANGL)=929.430 | | E(DIHE)=2852.504 E(IMPR)=208.744 E(VDW )=1337.875 E(ELEC)=-24797.775 | | E(HARM)=0.000 E(CDIH)=12.369 E(NCS )=0.000 E(NOE )=80.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14962.580 E(kin)=3089.853 temperature=175.277 | | Etotal =-18052.434 grad(E)=20.724 E(BOND)=1394.803 E(ANGL)=894.251 | | E(DIHE)=2854.994 E(IMPR)=203.034 E(VDW )=1369.570 E(ELEC)=-24870.924 | | E(HARM)=0.000 E(CDIH)=11.256 E(NCS )=0.000 E(NOE )=90.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.997 E(kin)=18.786 temperature=1.066 | | Etotal =26.524 grad(E)=0.093 E(BOND)=28.346 E(ANGL)=14.210 | | E(DIHE)=2.972 E(IMPR)=6.558 E(VDW )=28.894 E(ELEC)=46.371 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=5.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14834.341 E(kin)=3101.661 temperature=175.947 | | Etotal =-17936.002 grad(E)=20.946 E(BOND)=1407.390 E(ANGL)=902.975 | | E(DIHE)=2849.763 E(IMPR)=205.849 E(VDW )=1324.146 E(ELEC)=-24726.298 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=89.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.088 E(kin)=26.078 temperature=1.479 | | Etotal =127.483 grad(E)=0.287 E(BOND)=32.190 E(ANGL)=24.533 | | E(DIHE)=7.219 E(IMPR)=7.638 E(VDW )=81.091 E(ELEC)=177.877 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=3.808 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00734 0.00535 -0.03148 ang. mom. [amu A/ps] : 32135.83504 -31274.82483 47193.12625 kin. ener. [Kcal/mol] : 0.37938 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15345.130 E(kin)=2673.000 temperature=151.631 | | Etotal =-18018.130 grad(E)=20.837 E(BOND)=1315.987 E(ANGL)=961.257 | | E(DIHE)=2852.504 E(IMPR)=218.789 E(VDW )=1337.875 E(ELEC)=-24797.775 | | E(HARM)=0.000 E(CDIH)=12.369 E(NCS )=0.000 E(NOE )=80.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15867.852 E(kin)=2662.453 temperature=151.032 | | Etotal =-18530.305 grad(E)=19.516 E(BOND)=1241.685 E(ANGL)=824.485 | | E(DIHE)=2843.773 E(IMPR)=196.655 E(VDW )=1413.175 E(ELEC)=-25146.633 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=89.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15665.927 E(kin)=2707.748 temperature=153.602 | | Etotal =-18373.676 grad(E)=19.831 E(BOND)=1303.373 E(ANGL)=836.042 | | E(DIHE)=2852.453 E(IMPR)=200.115 E(VDW )=1364.984 E(ELEC)=-25028.941 | | E(HARM)=0.000 E(CDIH)=10.539 E(NCS )=0.000 E(NOE )=87.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.885 E(kin)=35.298 temperature=2.002 | | Etotal =136.520 grad(E)=0.342 E(BOND)=32.764 E(ANGL)=31.543 | | E(DIHE)=4.786 E(IMPR)=7.211 E(VDW )=20.934 E(ELEC)=105.762 | | E(HARM)=0.000 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=5.418 | | 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 764671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15929.855 E(kin)=2653.066 temperature=150.500 | | Etotal =-18582.921 grad(E)=19.371 E(BOND)=1263.845 E(ANGL)=822.261 | | E(DIHE)=2852.349 E(IMPR)=187.873 E(VDW )=1458.882 E(ELEC)=-25265.342 | | E(HARM)=0.000 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=85.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15889.439 E(kin)=2651.517 temperature=150.412 | | Etotal =-18540.956 grad(E)=19.438 E(BOND)=1284.534 E(ANGL)=814.574 | | E(DIHE)=2846.063 E(IMPR)=196.628 E(VDW )=1456.666 E(ELEC)=-25236.471 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=88.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.290 E(kin)=21.386 temperature=1.213 | | Etotal =28.772 grad(E)=0.126 E(BOND)=26.939 E(ANGL)=16.051 | | E(DIHE)=3.747 E(IMPR)=6.633 E(VDW )=14.657 E(ELEC)=35.418 | | E(HARM)=0.000 E(CDIH)=1.360 E(NCS )=0.000 E(NOE )=2.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15777.683 E(kin)=2679.633 temperature=152.007 | | Etotal =-18457.316 grad(E)=19.634 E(BOND)=1293.953 E(ANGL)=825.308 | | E(DIHE)=2849.258 E(IMPR)=198.372 E(VDW )=1410.825 E(ELEC)=-25132.706 | | E(HARM)=0.000 E(CDIH)=9.619 E(NCS )=0.000 E(NOE )=88.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.438 E(kin)=40.524 temperature=2.299 | | Etotal =129.338 grad(E)=0.324 E(BOND)=31.438 E(ANGL)=27.231 | | E(DIHE)=5.355 E(IMPR)=7.144 E(VDW )=49.274 E(ELEC)=130.335 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=4.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15976.404 E(kin)=2629.320 temperature=149.153 | | Etotal =-18605.724 grad(E)=19.560 E(BOND)=1269.935 E(ANGL)=806.789 | | E(DIHE)=2847.091 E(IMPR)=191.085 E(VDW )=1459.257 E(ELEC)=-25272.145 | | E(HARM)=0.000 E(CDIH)=8.331 E(NCS )=0.000 E(NOE )=83.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15969.796 E(kin)=2649.952 temperature=150.323 | | Etotal =-18619.748 grad(E)=19.293 E(BOND)=1275.395 E(ANGL)=802.301 | | E(DIHE)=2847.135 E(IMPR)=192.611 E(VDW )=1455.673 E(ELEC)=-25289.404 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=87.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.889 E(kin)=14.191 temperature=0.805 | | Etotal =13.318 grad(E)=0.115 E(BOND)=23.677 E(ANGL)=15.675 | | E(DIHE)=4.146 E(IMPR)=7.893 E(VDW )=12.022 E(ELEC)=24.443 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=2.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15841.721 E(kin)=2669.739 temperature=151.446 | | Etotal =-18511.460 grad(E)=19.520 E(BOND)=1287.767 E(ANGL)=817.639 | | E(DIHE)=2848.550 E(IMPR)=196.452 E(VDW )=1425.774 E(ELEC)=-25184.939 | | E(HARM)=0.000 E(CDIH)=9.593 E(NCS )=0.000 E(NOE )=87.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.786 E(kin)=36.846 temperature=2.090 | | Etotal =130.670 grad(E)=0.317 E(BOND)=30.369 E(ANGL)=26.342 | | E(DIHE)=5.085 E(IMPR)=7.885 E(VDW )=45.976 E(ELEC)=130.309 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=3.921 | | 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 767649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16035.352 E(kin)=2675.222 temperature=151.757 | | Etotal =-18710.574 grad(E)=19.075 E(BOND)=1254.674 E(ANGL)=789.894 | | E(DIHE)=2841.683 E(IMPR)=186.032 E(VDW )=1481.571 E(ELEC)=-25358.022 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=86.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16012.018 E(kin)=2651.915 temperature=150.434 | | Etotal =-18663.932 grad(E)=19.214 E(BOND)=1273.069 E(ANGL)=797.929 | | E(DIHE)=2844.581 E(IMPR)=187.275 E(VDW )=1484.744 E(ELEC)=-25351.019 | | E(HARM)=0.000 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=90.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.020 E(kin)=16.875 temperature=0.957 | | Etotal =23.656 grad(E)=0.104 E(BOND)=21.076 E(ANGL)=12.689 | | E(DIHE)=6.840 E(IMPR)=6.205 E(VDW )=16.902 E(ELEC)=33.362 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=5.094 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15884.295 E(kin)=2665.283 temperature=151.193 | | Etotal =-18549.578 grad(E)=19.444 E(BOND)=1284.092 E(ANGL)=812.711 | | E(DIHE)=2847.558 E(IMPR)=194.158 E(VDW )=1440.517 E(ELEC)=-25226.459 | | E(HARM)=0.000 E(CDIH)=9.416 E(NCS )=0.000 E(NOE )=88.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.357 E(kin)=33.897 temperature=1.923 | | Etotal =131.548 grad(E)=0.309 E(BOND)=29.039 E(ANGL)=25.170 | | E(DIHE)=5.834 E(IMPR)=8.488 E(VDW )=48.050 E(ELEC)=134.853 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=4.426 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00288 -0.00643 -0.01861 ang. mom. [amu A/ps] : -34160.94045 87962.46791 -67176.68776 kin. ener. [Kcal/mol] : 0.13999 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16467.961 E(kin)=2209.499 temperature=125.338 | | Etotal =-18677.461 grad(E)=19.242 E(BOND)=1254.674 E(ANGL)=817.461 | | E(DIHE)=2841.683 E(IMPR)=191.579 E(VDW )=1481.571 E(ELEC)=-25358.022 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=86.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16904.389 E(kin)=2215.754 temperature=125.692 | | Etotal =-19120.143 grad(E)=18.151 E(BOND)=1174.005 E(ANGL)=726.417 | | E(DIHE)=2839.444 E(IMPR)=168.566 E(VDW )=1489.626 E(ELEC)=-25613.756 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=86.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16720.870 E(kin)=2257.048 temperature=128.035 | | Etotal =-18977.918 grad(E)=18.251 E(BOND)=1208.604 E(ANGL)=745.768 | | E(DIHE)=2837.289 E(IMPR)=172.481 E(VDW )=1444.620 E(ELEC)=-25487.009 | | E(HARM)=0.000 E(CDIH)=8.647 E(NCS )=0.000 E(NOE )=91.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.009 E(kin)=24.533 temperature=1.392 | | Etotal =126.263 grad(E)=0.356 E(BOND)=20.796 E(ANGL)=24.073 | | E(DIHE)=4.060 E(IMPR)=5.473 E(VDW )=29.113 E(ELEC)=88.209 | | E(HARM)=0.000 E(CDIH)=1.349 E(NCS )=0.000 E(NOE )=6.022 | | 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 768791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16987.464 E(kin)=2217.520 temperature=125.793 | | Etotal =-19204.984 grad(E)=17.622 E(BOND)=1152.984 E(ANGL)=717.654 | | E(DIHE)=2844.990 E(IMPR)=175.661 E(VDW )=1516.182 E(ELEC)=-25706.461 | | E(HARM)=0.000 E(CDIH)=11.497 E(NCS )=0.000 E(NOE )=82.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16961.705 E(kin)=2213.232 temperature=125.549 | | Etotal =-19174.937 grad(E)=17.782 E(BOND)=1185.001 E(ANGL)=725.355 | | E(DIHE)=2840.567 E(IMPR)=164.869 E(VDW )=1522.896 E(ELEC)=-25709.626 | | E(HARM)=0.000 E(CDIH)=9.133 E(NCS )=0.000 E(NOE )=86.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.767 E(kin)=16.200 temperature=0.919 | | Etotal =19.246 grad(E)=0.157 E(BOND)=21.174 E(ANGL)=12.041 | | E(DIHE)=2.978 E(IMPR)=6.593 E(VDW )=22.778 E(ELEC)=40.186 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16841.287 E(kin)=2235.140 temperature=126.792 | | Etotal =-19076.428 grad(E)=18.017 E(BOND)=1196.802 E(ANGL)=735.561 | | E(DIHE)=2838.928 E(IMPR)=168.675 E(VDW )=1483.758 E(ELEC)=-25598.317 | | E(HARM)=0.000 E(CDIH)=8.890 E(NCS )=0.000 E(NOE )=89.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.069 E(kin)=30.201 temperature=1.713 | | Etotal =133.643 grad(E)=0.361 E(BOND)=24.076 E(ANGL)=21.596 | | E(DIHE)=3.919 E(IMPR)=7.155 E(VDW )=47.064 E(ELEC)=130.719 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=5.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17006.042 E(kin)=2226.610 temperature=126.308 | | Etotal =-19232.652 grad(E)=17.540 E(BOND)=1152.378 E(ANGL)=699.961 | | E(DIHE)=2844.887 E(IMPR)=162.427 E(VDW )=1511.942 E(ELEC)=-25697.467 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=85.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16992.767 E(kin)=2205.936 temperature=125.136 | | Etotal =-19198.703 grad(E)=17.710 E(BOND)=1183.271 E(ANGL)=716.649 | | E(DIHE)=2844.490 E(IMPR)=165.535 E(VDW )=1516.447 E(ELEC)=-25719.357 | | E(HARM)=0.000 E(CDIH)=9.105 E(NCS )=0.000 E(NOE )=85.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.008 E(kin)=11.355 temperature=0.644 | | Etotal =13.257 grad(E)=0.127 E(BOND)=18.377 E(ANGL)=13.680 | | E(DIHE)=4.462 E(IMPR)=5.165 E(VDW )=13.820 E(ELEC)=24.419 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=3.892 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16891.780 E(kin)=2225.406 temperature=126.240 | | Etotal =-19117.186 grad(E)=17.915 E(BOND)=1192.292 E(ANGL)=729.257 | | E(DIHE)=2840.782 E(IMPR)=167.628 E(VDW )=1494.654 E(ELEC)=-25638.664 | | E(HARM)=0.000 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=87.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.102 E(kin)=28.993 temperature=1.645 | | Etotal =123.645 grad(E)=0.336 E(BOND)=23.232 E(ANGL)=21.279 | | E(DIHE)=4.873 E(IMPR)=6.724 E(VDW )=42.164 E(ELEC)=121.844 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=5.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16979.374 E(kin)=2215.730 temperature=125.691 | | Etotal =-19195.105 grad(E)=17.816 E(BOND)=1164.818 E(ANGL)=743.824 | | E(DIHE)=2851.840 E(IMPR)=165.871 E(VDW )=1519.434 E(ELEC)=-25730.867 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=82.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16984.865 E(kin)=2200.393 temperature=124.821 | | Etotal =-19185.258 grad(E)=17.733 E(BOND)=1186.751 E(ANGL)=714.357 | | E(DIHE)=2850.430 E(IMPR)=165.535 E(VDW )=1522.663 E(ELEC)=-25720.251 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=86.115 | | 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)=12.374 E(kin)=10.975 temperature=0.623 | | Etotal =13.484 grad(E)=0.110 E(BOND)=18.863 E(ANGL)=12.077 | | E(DIHE)=3.066 E(IMPR)=5.842 E(VDW )=22.004 E(ELEC)=32.131 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=4.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16915.052 E(kin)=2219.152 temperature=125.885 | | Etotal =-19134.204 grad(E)=17.869 E(BOND)=1190.907 E(ANGL)=725.532 | | E(DIHE)=2843.194 E(IMPR)=167.105 E(VDW )=1501.656 E(ELEC)=-25659.061 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=87.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.937 E(kin)=27.890 temperature=1.582 | | Etotal =111.267 grad(E)=0.307 E(BOND)=22.349 E(ANGL)=20.438 | | E(DIHE)=6.133 E(IMPR)=6.577 E(VDW )=40.018 E(ELEC)=112.431 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=5.292 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00208 0.02147 -0.00349 ang. mom. [amu A/ps] : -27767.75056-151238.09558-264793.04098 kin. ener. [Kcal/mol] : 0.16879 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17399.103 E(kin)=1771.851 temperature=100.511 | | Etotal =-19170.954 grad(E)=17.946 E(BOND)=1164.818 E(ANGL)=767.975 | | E(DIHE)=2851.840 E(IMPR)=165.871 E(VDW )=1519.434 E(ELEC)=-25730.867 | | E(HARM)=0.000 E(CDIH)=7.630 E(NCS )=0.000 E(NOE )=82.345 | | 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 773222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17894.694 E(kin)=1797.394 temperature=101.960 | | Etotal =-19692.088 grad(E)=15.993 E(BOND)=1087.277 E(ANGL)=626.342 | | E(DIHE)=2835.419 E(IMPR)=143.612 E(VDW )=1649.764 E(ELEC)=-26132.781 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=88.310 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17708.636 E(kin)=1823.368 temperature=103.434 | | Etotal =-19532.004 grad(E)=16.461 E(BOND)=1120.760 E(ANGL)=641.382 | | E(DIHE)=2846.597 E(IMPR)=147.188 E(VDW )=1558.660 E(ELEC)=-25943.525 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=85.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.763 E(kin)=33.427 temperature=1.896 | | Etotal =133.913 grad(E)=0.434 E(BOND)=21.665 E(ANGL)=34.395 | | E(DIHE)=5.771 E(IMPR)=5.361 E(VDW )=57.062 E(ELEC)=136.370 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=3.695 | | 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 774372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17980.797 E(kin)=1781.909 temperature=101.082 | | Etotal =-19762.706 grad(E)=15.588 E(BOND)=1073.644 E(ANGL)=605.865 | | E(DIHE)=2835.934 E(IMPR)=151.176 E(VDW )=1730.571 E(ELEC)=-26254.412 | | E(HARM)=0.000 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=81.578 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17945.658 E(kin)=1772.673 temperature=100.558 | | Etotal =-19718.331 grad(E)=15.959 E(BOND)=1101.543 E(ANGL)=620.207 | | E(DIHE)=2842.227 E(IMPR)=144.411 E(VDW )=1690.544 E(ELEC)=-26212.428 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=84.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.122 E(kin)=16.165 temperature=0.917 | | Etotal =25.762 grad(E)=0.265 E(BOND)=16.681 E(ANGL)=13.368 | | E(DIHE)=3.542 E(IMPR)=5.227 E(VDW )=18.167 E(ELEC)=41.488 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=3.416 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17827.147 E(kin)=1798.021 temperature=101.996 | | Etotal =-19625.167 grad(E)=16.210 E(BOND)=1111.152 E(ANGL)=630.795 | | E(DIHE)=2844.412 E(IMPR)=145.799 E(VDW )=1624.602 E(ELEC)=-26077.976 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=85.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=163.024 E(kin)=36.494 temperature=2.070 | | Etotal =134.081 grad(E)=0.439 E(BOND)=21.590 E(ANGL)=28.160 | | E(DIHE)=5.263 E(IMPR)=5.473 E(VDW )=78.367 E(ELEC)=168.037 | | E(HARM)=0.000 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=3.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17995.387 E(kin)=1770.801 temperature=100.452 | | Etotal =-19766.188 grad(E)=15.754 E(BOND)=1065.379 E(ANGL)=598.207 | | E(DIHE)=2844.148 E(IMPR)=139.724 E(VDW )=1630.299 E(ELEC)=-26139.324 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=87.326 | | 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)=-17989.364 E(kin)=1764.662 temperature=100.104 | | Etotal =-19754.026 grad(E)=15.868 E(BOND)=1094.838 E(ANGL)=618.325 | | E(DIHE)=2840.522 E(IMPR)=142.306 E(VDW )=1700.672 E(ELEC)=-26244.834 | | E(HARM)=0.000 E(CDIH)=9.117 E(NCS )=0.000 E(NOE )=85.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.965 E(kin)=13.385 temperature=0.759 | | Etotal =14.509 grad(E)=0.214 E(BOND)=17.197 E(ANGL)=12.134 | | E(DIHE)=3.715 E(IMPR)=6.204 E(VDW )=26.953 E(ELEC)=40.223 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17881.219 E(kin)=1786.901 temperature=101.365 | | Etotal =-19668.120 grad(E)=16.096 E(BOND)=1105.714 E(ANGL)=626.638 | | E(DIHE)=2843.115 E(IMPR)=144.635 E(VDW )=1649.958 E(ELEC)=-26133.596 | | E(HARM)=0.000 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=85.051 | | 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 150 steps ----------------------- | E(kin)+E(total)=153.537 E(kin)=34.567 temperature=1.961 | | Etotal =125.480 grad(E)=0.412 E(BOND)=21.644 E(ANGL)=24.744 | | E(DIHE)=5.141 E(IMPR)=5.959 E(VDW )=74.982 E(ELEC)=159.845 | | E(HARM)=0.000 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=3.232 | | 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 776605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17956.881 E(kin)=1779.460 temperature=100.943 | | Etotal =-19736.341 grad(E)=15.719 E(BOND)=1070.990 E(ANGL)=610.524 | | E(DIHE)=2835.845 E(IMPR)=142.600 E(VDW )=1570.139 E(ELEC)=-26060.128 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=86.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17980.033 E(kin)=1758.111 temperature=99.732 | | Etotal =-19738.143 grad(E)=15.873 E(BOND)=1089.610 E(ANGL)=609.964 | | E(DIHE)=2837.267 E(IMPR)=142.805 E(VDW )=1605.560 E(ELEC)=-26117.811 | | E(HARM)=0.000 E(CDIH)=7.814 E(NCS )=0.000 E(NOE )=86.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.900 E(kin)=12.659 temperature=0.718 | | Etotal =19.570 grad(E)=0.138 E(BOND)=13.862 E(ANGL)=12.673 | | E(DIHE)=4.637 E(IMPR)=4.808 E(VDW )=15.256 E(ELEC)=27.652 | | E(HARM)=0.000 E(CDIH)=1.026 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17905.923 E(kin)=1779.704 temperature=100.957 | | Etotal =-19685.626 grad(E)=16.040 E(BOND)=1101.688 E(ANGL)=622.470 | | E(DIHE)=2841.653 E(IMPR)=144.178 E(VDW )=1638.859 E(ELEC)=-26129.649 | | E(HARM)=0.000 E(CDIH)=9.726 E(NCS )=0.000 E(NOE )=85.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=139.880 E(kin)=33.040 temperature=1.874 | | Etotal =113.243 grad(E)=0.376 E(BOND)=21.166 E(ANGL)=23.484 | | E(DIHE)=5.623 E(IMPR)=5.748 E(VDW )=68.151 E(ELEC)=139.287 | | E(HARM)=0.000 E(CDIH)=2.191 E(NCS )=0.000 E(NOE )=4.331 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00527 -0.00135 -0.00978 ang. mom. [amu A/ps] : 136010.80225 104325.03567 81901.94339 kin. ener. [Kcal/mol] : 0.04426 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18397.915 E(kin)=1338.427 temperature=75.925 | | Etotal =-19736.341 grad(E)=15.719 E(BOND)=1070.990 E(ANGL)=610.524 | | E(DIHE)=2835.845 E(IMPR)=142.600 E(VDW )=1570.139 E(ELEC)=-26060.128 | | E(HARM)=0.000 E(CDIH)=7.459 E(NCS )=0.000 E(NOE )=86.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18866.202 E(kin)=1348.200 temperature=76.479 | | Etotal =-20214.402 grad(E)=13.734 E(BOND)=975.165 E(ANGL)=502.119 | | E(DIHE)=2838.752 E(IMPR)=119.801 E(VDW )=1669.629 E(ELEC)=-26411.595 | | E(HARM)=0.000 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=84.618 | | 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)=-18690.478 E(kin)=1379.054 temperature=78.229 | | Etotal =-20069.531 grad(E)=14.276 E(BOND)=1009.815 E(ANGL)=534.935 | | E(DIHE)=2835.995 E(IMPR)=129.983 E(VDW )=1589.183 E(ELEC)=-26262.289 | | E(HARM)=0.000 E(CDIH)=7.398 E(NCS )=0.000 E(NOE )=85.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.920 E(kin)=29.869 temperature=1.694 | | Etotal =119.446 grad(E)=0.421 E(BOND)=20.531 E(ANGL)=24.276 | | E(DIHE)=2.179 E(IMPR)=5.693 E(VDW )=33.881 E(ELEC)=106.074 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=5.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18940.594 E(kin)=1333.507 temperature=75.645 | | Etotal =-20274.101 grad(E)=13.502 E(BOND)=985.826 E(ANGL)=503.907 | | E(DIHE)=2825.095 E(IMPR)=122.943 E(VDW )=1799.245 E(ELEC)=-26601.391 | | E(HARM)=0.000 E(CDIH)=8.625 E(NCS )=0.000 E(NOE )=81.648 | | 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)=-18915.998 E(kin)=1330.767 temperature=75.490 | | Etotal =-20246.765 grad(E)=13.720 E(BOND)=997.410 E(ANGL)=512.863 | | E(DIHE)=2835.505 E(IMPR)=120.684 E(VDW )=1752.194 E(ELEC)=-26556.468 | | E(HARM)=0.000 E(CDIH)=7.189 E(NCS )=0.000 E(NOE )=83.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.389 E(kin)=13.413 temperature=0.761 | | Etotal =17.930 grad(E)=0.220 E(BOND)=11.247 E(ANGL)=10.594 | | E(DIHE)=5.678 E(IMPR)=3.813 E(VDW )=33.380 E(ELEC)=45.346 | | E(HARM)=0.000 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=2.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18803.238 E(kin)=1354.911 temperature=76.860 | | Etotal =-20158.148 grad(E)=13.998 E(BOND)=1003.612 E(ANGL)=523.899 | | E(DIHE)=2835.750 E(IMPR)=125.334 E(VDW )=1670.688 E(ELEC)=-26409.379 | | E(HARM)=0.000 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=84.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.977 E(kin)=33.450 temperature=1.898 | | Etotal =123.074 grad(E)=0.436 E(BOND)=17.677 E(ANGL)=21.739 | | E(DIHE)=4.307 E(IMPR)=6.715 E(VDW )=88.171 E(ELEC)=168.194 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=4.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18957.398 E(kin)=1333.267 temperature=75.632 | | Etotal =-20290.665 grad(E)=13.512 E(BOND)=972.928 E(ANGL)=520.672 | | E(DIHE)=2831.133 E(IMPR)=121.414 E(VDW )=1690.446 E(ELEC)=-26521.748 | | E(HARM)=0.000 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=85.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18952.008 E(kin)=1324.268 temperature=75.121 | | Etotal =-20276.276 grad(E)=13.632 E(BOND)=995.426 E(ANGL)=514.618 | | E(DIHE)=2830.638 E(IMPR)=121.179 E(VDW )=1745.653 E(ELEC)=-26574.267 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=82.812 | | 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)=4.734 E(kin)=8.828 temperature=0.501 | | Etotal =9.592 grad(E)=0.152 E(BOND)=14.623 E(ANGL)=10.334 | | E(DIHE)=4.420 E(IMPR)=6.394 E(VDW )=24.546 E(ELEC)=28.228 | | E(HARM)=0.000 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=1.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18852.828 E(kin)=1344.696 temperature=76.280 | | Etotal =-20197.524 grad(E)=13.876 E(BOND)=1000.884 E(ANGL)=520.805 | | E(DIHE)=2834.046 E(IMPR)=123.949 E(VDW )=1695.677 E(ELEC)=-26464.341 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=84.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.562 E(kin)=31.314 temperature=1.776 | | Etotal =115.021 grad(E)=0.405 E(BOND)=17.161 E(ANGL)=19.230 | | E(DIHE)=4.969 E(IMPR)=6.894 E(VDW )=81.440 E(ELEC)=158.641 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=3.543 | | 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 779929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18937.473 E(kin)=1312.145 temperature=74.434 | | Etotal =-20249.618 grad(E)=13.810 E(BOND)=992.954 E(ANGL)=527.201 | | E(DIHE)=2842.786 E(IMPR)=123.795 E(VDW )=1646.820 E(ELEC)=-26476.126 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=86.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18949.994 E(kin)=1319.424 temperature=74.847 | | Etotal =-20269.419 grad(E)=13.629 E(BOND)=987.373 E(ANGL)=508.895 | | E(DIHE)=2841.714 E(IMPR)=122.079 E(VDW )=1671.084 E(ELEC)=-26492.593 | | E(HARM)=0.000 E(CDIH)=8.733 E(NCS )=0.000 E(NOE )=83.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.233 E(kin)=7.804 temperature=0.443 | | Etotal =10.322 grad(E)=0.112 E(BOND)=14.668 E(ANGL)=9.176 | | E(DIHE)=4.407 E(IMPR)=4.107 E(VDW )=18.059 E(ELEC)=22.376 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=3.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18877.120 E(kin)=1338.378 temperature=75.922 | | Etotal =-20215.498 grad(E)=13.814 E(BOND)=997.506 E(ANGL)=517.828 | | E(DIHE)=2835.963 E(IMPR)=123.482 E(VDW )=1689.528 E(ELEC)=-26471.404 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=83.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.472 E(kin)=29.503 temperature=1.674 | | Etotal =104.490 grad(E)=0.371 E(BOND)=17.575 E(ANGL)=18.027 | | E(DIHE)=5.865 E(IMPR)=6.365 E(VDW )=71.898 E(ELEC)=138.383 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=3.615 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.01853 -0.01091 -0.00574 ang. mom. [amu A/ps] : 43849.06506 26696.62147-187939.29354 kin. ener. [Kcal/mol] : 0.17514 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19371.803 E(kin)=877.815 temperature=49.796 | | Etotal =-20249.618 grad(E)=13.810 E(BOND)=992.954 E(ANGL)=527.201 | | E(DIHE)=2842.786 E(IMPR)=123.795 E(VDW )=1646.820 E(ELEC)=-26476.126 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=86.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19840.837 E(kin)=905.396 temperature=51.360 | | Etotal =-20746.233 grad(E)=11.319 E(BOND)=883.088 E(ANGL)=425.554 | | E(DIHE)=2828.921 E(IMPR)=107.042 E(VDW )=1708.925 E(ELEC)=-26790.238 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=83.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19665.818 E(kin)=938.673 temperature=53.248 | | Etotal =-20604.491 grad(E)=11.866 E(BOND)=902.878 E(ANGL)=443.400 | | E(DIHE)=2835.917 E(IMPR)=108.771 E(VDW )=1647.605 E(ELEC)=-26634.239 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=83.033 | | 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)=144.689 E(kin)=31.119 temperature=1.765 | | Etotal =120.882 grad(E)=0.517 E(BOND)=18.922 E(ANGL)=20.350 | | E(DIHE)=4.948 E(IMPR)=4.690 E(VDW )=28.807 E(ELEC)=98.049 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=2.467 | | 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 782622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19916.145 E(kin)=887.574 temperature=50.349 | | Etotal =-20803.719 grad(E)=10.999 E(BOND)=883.484 E(ANGL)=409.176 | | E(DIHE)=2825.729 E(IMPR)=102.852 E(VDW )=1831.644 E(ELEC)=-26950.173 | | E(HARM)=0.000 E(CDIH)=8.144 E(NCS )=0.000 E(NOE )=85.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19890.530 E(kin)=890.081 temperature=50.491 | | Etotal =-20780.611 grad(E)=11.187 E(BOND)=890.127 E(ANGL)=421.706 | | E(DIHE)=2826.430 E(IMPR)=100.476 E(VDW )=1787.011 E(ELEC)=-26895.957 | | E(HARM)=0.000 E(CDIH)=7.238 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 50 steps ----------------------- | E(kin)+E(total)=21.563 E(kin)=11.405 temperature=0.647 | | Etotal =19.912 grad(E)=0.188 E(BOND)=12.954 E(ANGL)=8.019 | | E(DIHE)=1.707 E(IMPR)=3.475 E(VDW )=31.257 E(ELEC)=52.531 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=2.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19778.174 E(kin)=914.377 temperature=51.870 | | Etotal =-20692.551 grad(E)=11.527 E(BOND)=896.503 E(ANGL)=432.553 | | E(DIHE)=2831.174 E(IMPR)=104.623 E(VDW )=1717.308 E(ELEC)=-26765.098 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=82.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.721 E(kin)=33.757 temperature=1.915 | | Etotal =123.527 grad(E)=0.516 E(BOND)=17.424 E(ANGL)=18.891 | | E(DIHE)=6.017 E(IMPR)=5.851 E(VDW )=75.907 E(ELEC)=152.678 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=2.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19914.976 E(kin)=889.520 temperature=50.460 | | Etotal =-20804.496 grad(E)=11.012 E(BOND)=873.225 E(ANGL)=413.139 | | E(DIHE)=2834.270 E(IMPR)=98.614 E(VDW )=1806.443 E(ELEC)=-26919.343 | | E(HARM)=0.000 E(CDIH)=6.969 E(NCS )=0.000 E(NOE )=82.187 | | 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)=-19921.828 E(kin)=881.321 temperature=49.994 | | Etotal =-20803.150 grad(E)=11.077 E(BOND)=887.799 E(ANGL)=415.610 | | E(DIHE)=2829.989 E(IMPR)=101.550 E(VDW )=1843.004 E(ELEC)=-26969.947 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=82.535 | | 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)=3.538 E(kin)=8.890 temperature=0.504 | | Etotal =9.170 grad(E)=0.131 E(BOND)=10.747 E(ANGL)=7.382 | | E(DIHE)=3.987 E(IMPR)=4.311 E(VDW )=15.857 E(ELEC)=17.535 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19826.059 E(kin)=903.358 temperature=51.245 | | Etotal =-20729.417 grad(E)=11.377 E(BOND)=893.601 E(ANGL)=426.906 | | E(DIHE)=2830.779 E(IMPR)=103.599 E(VDW )=1759.206 E(ELEC)=-26833.381 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=82.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.913 E(kin)=32.076 temperature=1.820 | | Etotal =113.661 grad(E)=0.478 E(BOND)=16.054 E(ANGL)=17.885 | | E(DIHE)=5.454 E(IMPR)=5.579 E(VDW )=86.233 E(ELEC)=158.013 | | E(HARM)=0.000 E(CDIH)=1.401 E(NCS )=0.000 E(NOE )=2.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19874.103 E(kin)=871.499 temperature=49.437 | | Etotal =-20745.602 grad(E)=11.283 E(BOND)=875.910 E(ANGL)=432.202 | | E(DIHE)=2830.918 E(IMPR)=107.023 E(VDW )=1749.433 E(ELEC)=-26829.196 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=80.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19898.410 E(kin)=876.176 temperature=49.703 | | Etotal =-20774.586 grad(E)=11.140 E(BOND)=885.676 E(ANGL)=419.590 | | E(DIHE)=2831.998 E(IMPR)=105.136 E(VDW )=1767.302 E(ELEC)=-26873.705 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=82.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.549 E(kin)=5.182 temperature=0.294 | | Etotal =13.994 grad(E)=0.078 E(BOND)=6.285 E(ANGL)=5.949 | | E(DIHE)=1.614 E(IMPR)=4.105 E(VDW )=17.190 E(ELEC)=25.275 | | E(HARM)=0.000 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=2.238 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19844.147 E(kin)=896.563 temperature=50.859 | | Etotal =-20740.709 grad(E)=11.318 E(BOND)=891.620 E(ANGL)=425.077 | | E(DIHE)=2831.083 E(IMPR)=103.983 E(VDW )=1761.230 E(ELEC)=-26843.462 | | E(HARM)=0.000 E(CDIH)=7.185 E(NCS )=0.000 E(NOE )=82.573 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.962 E(kin)=30.280 temperature=1.718 | | Etotal =100.602 grad(E)=0.428 E(BOND)=14.661 E(ANGL)=16.087 | | E(DIHE)=4.821 E(IMPR)=5.291 E(VDW )=75.254 E(ELEC)=138.530 | | E(HARM)=0.000 E(CDIH)=1.315 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : -0.00206 0.00609 -0.00383 ang. mom. [amu A/ps] : 64126.99650 49729.13102 85928.58934 kin. ener. [Kcal/mol] : 0.01977 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20306.114 E(kin)=439.488 temperature=24.931 | | Etotal =-20745.602 grad(E)=11.283 E(BOND)=875.910 E(ANGL)=432.202 | | E(DIHE)=2830.918 E(IMPR)=107.023 E(VDW )=1749.433 E(ELEC)=-26829.196 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=80.840 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20781.298 E(kin)=458.106 temperature=25.987 | | Etotal =-21239.404 grad(E)=7.856 E(BOND)=778.089 E(ANGL)=336.974 | | E(DIHE)=2827.385 E(IMPR)=77.733 E(VDW )=1816.496 E(ELEC)=-27161.699 | | E(HARM)=0.000 E(CDIH)=6.188 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20609.942 E(kin)=498.653 temperature=28.287 | | Etotal =-21108.595 grad(E)=8.552 E(BOND)=799.930 E(ANGL)=348.317 | | E(DIHE)=2827.947 E(IMPR)=86.408 E(VDW )=1751.880 E(ELEC)=-27011.376 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=81.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.041 E(kin)=33.014 temperature=1.873 | | Etotal =119.564 grad(E)=0.717 E(BOND)=16.262 E(ANGL)=19.806 | | E(DIHE)=2.245 E(IMPR)=5.018 E(VDW )=31.944 E(ELEC)=103.716 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=1.968 | | 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 786077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20833.091 E(kin)=446.607 temperature=25.335 | | Etotal =-21279.698 grad(E)=7.467 E(BOND)=782.507 E(ANGL)=319.624 | | E(DIHE)=2820.341 E(IMPR)=83.124 E(VDW )=1906.831 E(ELEC)=-27282.205 | | E(HARM)=0.000 E(CDIH)=7.686 E(NCS )=0.000 E(NOE )=82.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20815.347 E(kin)=446.631 temperature=25.336 | | Etotal =-21261.978 grad(E)=7.718 E(BOND)=786.696 E(ANGL)=327.385 | | E(DIHE)=2823.661 E(IMPR)=78.916 E(VDW )=1885.488 E(ELEC)=-27251.009 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=80.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.123 E(kin)=9.049 temperature=0.513 | | Etotal =14.175 grad(E)=0.262 E(BOND)=5.848 E(ANGL)=5.944 | | E(DIHE)=2.809 E(IMPR)=1.757 E(VDW )=29.283 E(ELEC)=38.026 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=0.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20712.645 E(kin)=472.642 temperature=26.811 | | Etotal =-21185.287 grad(E)=8.135 E(BOND)=793.313 E(ANGL)=337.851 | | E(DIHE)=2825.804 E(IMPR)=82.662 E(VDW )=1818.684 E(ELEC)=-27131.192 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=81.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.985 E(kin)=35.531 temperature=2.016 | | Etotal =114.585 grad(E)=0.682 E(BOND)=13.896 E(ANGL)=17.981 | | E(DIHE)=3.325 E(IMPR)=5.307 E(VDW )=73.497 E(ELEC)=143.029 | | E(HARM)=0.000 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=1.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20834.188 E(kin)=449.003 temperature=25.470 | | Etotal =-21283.191 grad(E)=7.472 E(BOND)=775.396 E(ANGL)=321.024 | | E(DIHE)=2818.544 E(IMPR)=80.762 E(VDW )=1829.015 E(ELEC)=-27196.117 | | E(HARM)=0.000 E(CDIH)=8.142 E(NCS )=0.000 E(NOE )=80.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20835.910 E(kin)=440.965 temperature=25.015 | | Etotal =-21276.875 grad(E)=7.635 E(BOND)=786.656 E(ANGL)=327.232 | | E(DIHE)=2820.248 E(IMPR)=79.446 E(VDW )=1879.471 E(ELEC)=-27257.918 | | E(HARM)=0.000 E(CDIH)=7.210 E(NCS )=0.000 E(NOE )=80.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.814 E(kin)=6.045 temperature=0.343 | | Etotal =6.574 grad(E)=0.174 E(BOND)=6.057 E(ANGL)=5.113 | | E(DIHE)=1.162 E(IMPR)=1.420 E(VDW )=19.769 E(ELEC)=28.199 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=1.205 | | 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)=-20753.733 E(kin)=462.083 temperature=26.212 | | Etotal =-21215.816 grad(E)=7.969 E(BOND)=791.094 E(ANGL)=334.311 | | E(DIHE)=2823.952 E(IMPR)=81.590 E(VDW )=1838.946 E(ELEC)=-27173.434 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=81.159 | | 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)=132.615 E(kin)=32.815 temperature=1.861 | | Etotal =103.110 grad(E)=0.613 E(BOND)=12.281 E(ANGL)=15.790 | | E(DIHE)=3.832 E(IMPR)=4.664 E(VDW )=67.473 E(ELEC)=132.182 | | E(HARM)=0.000 E(CDIH)=0.851 E(NCS )=0.000 E(NOE )=1.537 | | 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 786658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20798.261 E(kin)=426.953 temperature=24.220 | | Etotal =-21225.214 grad(E)=8.037 E(BOND)=792.582 E(ANGL)=338.042 | | E(DIHE)=2824.540 E(IMPR)=82.455 E(VDW )=1774.883 E(ELEC)=-27126.653 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=83.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20822.867 E(kin)=436.016 temperature=24.734 | | Etotal =-21258.883 grad(E)=7.696 E(BOND)=779.809 E(ANGL)=323.664 | | E(DIHE)=2823.040 E(IMPR)=78.610 E(VDW )=1790.965 E(ELEC)=-27142.516 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=80.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.886 E(kin)=4.140 temperature=0.235 | | Etotal =13.947 grad(E)=0.112 E(BOND)=5.568 E(ANGL)=4.671 | | E(DIHE)=2.068 E(IMPR)=1.929 E(VDW )=19.603 E(ELEC)=27.708 | | E(HARM)=0.000 E(CDIH)=0.634 E(NCS )=0.000 E(NOE )=1.738 | | 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)=-20771.016 E(kin)=455.566 temperature=25.843 | | Etotal =-21226.583 grad(E)=7.900 E(BOND)=788.273 E(ANGL)=331.649 | | E(DIHE)=2823.724 E(IMPR)=80.845 E(VDW )=1826.951 E(ELEC)=-27165.705 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=81.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.810 E(kin)=30.648 temperature=1.739 | | Etotal =91.489 grad(E)=0.547 E(BOND)=12.031 E(ANGL)=14.619 | | E(DIHE)=3.498 E(IMPR)=4.348 E(VDW )=62.786 E(ELEC)=116.083 | | E(HARM)=0.000 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=1.602 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90280 -37.28647 6.75401 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21225.214 grad(E)=8.037 E(BOND)=792.582 E(ANGL)=338.042 | | E(DIHE)=2824.540 E(IMPR)=82.455 E(VDW )=1774.883 E(ELEC)=-27126.653 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=83.243 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21233.132 grad(E)=7.799 E(BOND)=788.867 E(ANGL)=334.606 | | E(DIHE)=2824.522 E(IMPR)=81.675 E(VDW )=1774.800 E(ELEC)=-27126.527 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=83.231 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21293.630 grad(E)=5.797 E(BOND)=759.490 E(ANGL)=308.679 | | E(DIHE)=2824.405 E(IMPR)=76.194 E(VDW )=1774.126 E(ELEC)=-27125.393 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=83.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21360.298 grad(E)=4.414 E(BOND)=717.173 E(ANGL)=283.438 | | E(DIHE)=2824.433 E(IMPR)=74.996 E(VDW )=1773.026 E(ELEC)=-27122.407 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=82.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21384.686 grad(E)=6.389 E(BOND)=693.595 E(ANGL)=274.242 | | E(DIHE)=2824.137 E(IMPR)=84.938 E(VDW )=1771.261 E(ELEC)=-27121.698 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=82.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21389.367 grad(E)=4.383 E(BOND)=698.314 E(ANGL)=276.264 | | E(DIHE)=2824.194 E(IMPR)=73.164 E(VDW )=1771.719 E(ELEC)=-27121.900 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=82.633 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21423.980 grad(E)=2.409 E(BOND)=684.561 E(ANGL)=266.384 | | E(DIHE)=2824.114 E(IMPR)=66.079 E(VDW )=1769.240 E(ELEC)=-27122.933 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=82.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21425.530 grad(E)=2.812 E(BOND)=684.019 E(ANGL)=265.166 | | E(DIHE)=2824.123 E(IMPR)=67.184 E(VDW )=1768.664 E(ELEC)=-27123.206 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=82.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21439.779 grad(E)=2.797 E(BOND)=681.274 E(ANGL)=262.454 | | E(DIHE)=2824.257 E(IMPR)=64.314 E(VDW )=1766.017 E(ELEC)=-27126.371 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=82.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21439.805 grad(E)=2.680 E(BOND)=681.289 E(ANGL)=262.496 | | E(DIHE)=2824.249 E(IMPR)=63.996 E(VDW )=1766.122 E(ELEC)=-27126.241 | | E(HARM)=0.000 E(CDIH)=6.215 E(NCS )=0.000 E(NOE )=82.069 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21452.483 grad(E)=3.020 E(BOND)=678.783 E(ANGL)=259.554 | | E(DIHE)=2824.098 E(IMPR)=65.261 E(VDW )=1762.807 E(ELEC)=-27131.146 | | E(HARM)=0.000 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=81.952 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21452.489 grad(E)=2.954 E(BOND)=678.786 E(ANGL)=259.589 | | E(DIHE)=2824.100 E(IMPR)=65.036 E(VDW )=1762.876 E(ELEC)=-27131.039 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=81.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21469.717 grad(E)=1.828 E(BOND)=677.761 E(ANGL)=256.517 | | E(DIHE)=2823.582 E(IMPR)=61.719 E(VDW )=1759.550 E(ELEC)=-27136.867 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=81.835 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21472.253 grad(E)=2.324 E(BOND)=679.336 E(ANGL)=256.086 | | E(DIHE)=2823.338 E(IMPR)=63.260 E(VDW )=1757.859 E(ELEC)=-27140.107 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=81.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21485.631 grad(E)=2.370 E(BOND)=678.112 E(ANGL)=253.020 | | E(DIHE)=2823.004 E(IMPR)=63.789 E(VDW )=1754.850 E(ELEC)=-27146.054 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=81.636 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21485.748 grad(E)=2.603 E(BOND)=678.286 E(ANGL)=252.888 | | E(DIHE)=2822.975 E(IMPR)=64.572 E(VDW )=1754.569 E(ELEC)=-27146.662 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=81.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21500.994 grad(E)=2.279 E(BOND)=679.378 E(ANGL)=250.228 | | E(DIHE)=2822.709 E(IMPR)=62.939 E(VDW )=1751.643 E(ELEC)=-27155.389 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=81.519 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21501.254 grad(E)=2.590 E(BOND)=680.021 E(ANGL)=250.133 | | E(DIHE)=2822.679 E(IMPR)=63.832 E(VDW )=1751.269 E(ELEC)=-27156.681 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=81.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21520.003 grad(E)=2.025 E(BOND)=681.169 E(ANGL)=247.960 | | E(DIHE)=2822.257 E(IMPR)=62.642 E(VDW )=1748.628 E(ELEC)=-27170.416 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=81.579 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21520.966 grad(E)=2.493 E(BOND)=682.693 E(ANGL)=248.301 | | E(DIHE)=2822.166 E(IMPR)=64.217 E(VDW )=1748.077 E(ELEC)=-27174.297 | | E(HARM)=0.000 E(CDIH)=6.265 E(NCS )=0.000 E(NOE )=81.613 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21527.890 grad(E)=4.611 E(BOND)=685.870 E(ANGL)=249.209 | | E(DIHE)=2821.796 E(IMPR)=71.426 E(VDW )=1746.773 E(ELEC)=-27191.152 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=81.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21532.230 grad(E)=2.682 E(BOND)=683.194 E(ANGL)=248.199 | | E(DIHE)=2821.916 E(IMPR)=64.062 E(VDW )=1747.067 E(ELEC)=-27184.710 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=81.745 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21543.163 grad(E)=1.850 E(BOND)=684.663 E(ANGL)=248.235 | | E(DIHE)=2821.759 E(IMPR)=61.751 E(VDW )=1746.747 E(ELEC)=-27194.286 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=81.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21543.173 grad(E)=1.796 E(BOND)=684.535 E(ANGL)=248.194 | | E(DIHE)=2821.762 E(IMPR)=61.637 E(VDW )=1746.746 E(ELEC)=-27194.015 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=81.833 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21549.844 grad(E)=1.368 E(BOND)=683.325 E(ANGL)=247.067 | | E(DIHE)=2821.713 E(IMPR)=60.596 E(VDW )=1746.920 E(ELEC)=-27197.123 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=81.739 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21550.832 grad(E)=1.883 E(BOND)=683.378 E(ANGL)=246.882 | | E(DIHE)=2821.702 E(IMPR)=61.488 E(VDW )=1747.084 E(ELEC)=-27198.862 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=81.689 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.454 grad(E)=2.601 E(BOND)=682.120 E(ANGL)=245.701 | | E(DIHE)=2821.572 E(IMPR)=63.262 E(VDW )=1747.671 E(ELEC)=-27203.965 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=81.417 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21556.883 grad(E)=2.015 E(BOND)=682.127 E(ANGL)=245.788 | | E(DIHE)=2821.595 E(IMPR)=61.743 E(VDW )=1747.514 E(ELEC)=-27202.894 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=81.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21565.549 grad(E)=1.325 E(BOND)=680.315 E(ANGL)=244.863 | | E(DIHE)=2821.416 E(IMPR)=60.388 E(VDW )=1748.064 E(ELEC)=-27207.796 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=81.211 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21567.541 grad(E)=1.757 E(BOND)=680.173 E(ANGL)=245.100 | | E(DIHE)=2821.315 E(IMPR)=61.522 E(VDW )=1748.669 E(ELEC)=-27211.523 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=81.027 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21577.274 grad(E)=1.187 E(BOND)=678.247 E(ANGL)=244.294 | | E(DIHE)=2821.428 E(IMPR)=60.521 E(VDW )=1750.068 E(ELEC)=-27218.899 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=80.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21577.683 grad(E)=1.418 E(BOND)=678.497 E(ANGL)=244.498 | | E(DIHE)=2821.468 E(IMPR)=61.046 E(VDW )=1750.505 E(ELEC)=-27220.751 | | E(HARM)=0.000 E(CDIH)=6.432 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-21583.244 grad(E)=1.908 E(BOND)=677.398 E(ANGL)=243.263 | | E(DIHE)=2821.538 E(IMPR)=61.212 E(VDW )=1751.840 E(ELEC)=-27224.856 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=80.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21583.386 grad(E)=1.636 E(BOND)=677.273 E(ANGL)=243.264 | | E(DIHE)=2821.525 E(IMPR)=60.767 E(VDW )=1751.635 E(ELEC)=-27224.297 | | E(HARM)=0.000 E(CDIH)=6.036 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.844 grad(E)=2.584 E(BOND)=677.150 E(ANGL)=242.650 | | E(DIHE)=2821.414 E(IMPR)=62.555 E(VDW )=1752.694 E(ELEC)=-27228.424 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=80.247 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21587.021 grad(E)=1.536 E(BOND)=676.947 E(ANGL)=242.682 | | E(DIHE)=2821.448 E(IMPR)=60.331 E(VDW )=1752.276 E(ELEC)=-27226.931 | | E(HARM)=0.000 E(CDIH)=5.924 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.199 grad(E)=1.131 E(BOND)=676.514 E(ANGL)=241.973 | | E(DIHE)=2821.228 E(IMPR)=59.649 E(VDW )=1752.677 E(ELEC)=-27230.465 | | E(HARM)=0.000 E(CDIH)=5.987 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= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21595.375 grad(E)=1.612 E(BOND)=677.587 E(ANGL)=242.048 | | E(DIHE)=2820.914 E(IMPR)=60.376 E(VDW )=1753.535 E(ELEC)=-27236.117 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=80.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21596.132 grad(E)=3.565 E(BOND)=680.476 E(ANGL)=242.855 | | E(DIHE)=2820.620 E(IMPR)=66.675 E(VDW )=1755.687 E(ELEC)=-27248.447 | | E(HARM)=0.000 E(CDIH)=5.970 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= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-21599.751 grad(E)=1.704 E(BOND)=678.568 E(ANGL)=242.061 | | E(DIHE)=2820.746 E(IMPR)=60.779 E(VDW )=1754.570 E(ELEC)=-27242.588 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=80.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21605.213 grad(E)=1.131 E(BOND)=679.719 E(ANGL)=241.642 | | E(DIHE)=2820.712 E(IMPR)=60.387 E(VDW )=1755.922 E(ELEC)=-27249.487 | | E(HARM)=0.000 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=79.977 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21605.572 grad(E)=1.395 E(BOND)=680.509 E(ANGL)=241.759 | | E(DIHE)=2820.708 E(IMPR)=60.958 E(VDW )=1756.415 E(ELEC)=-27251.758 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=79.947 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.614 grad(E)=1.031 E(BOND)=680.857 E(ANGL)=240.760 | | E(DIHE)=2820.591 E(IMPR)=60.421 E(VDW )=1757.780 E(ELEC)=-27256.841 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=79.793 | | 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= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21611.090 grad(E)=1.339 E(BOND)=681.408 E(ANGL)=240.607 | | E(DIHE)=2820.550 E(IMPR)=61.067 E(VDW )=1758.400 E(ELEC)=-27258.945 | | E(HARM)=0.000 E(CDIH)=6.090 E(NCS )=0.000 E(NOE )=79.733 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21616.052 grad(E)=1.472 E(BOND)=681.532 E(ANGL)=239.630 | | E(DIHE)=2820.418 E(IMPR)=60.531 E(VDW )=1760.761 E(ELEC)=-27264.757 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=79.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21616.055 grad(E)=1.440 E(BOND)=681.496 E(ANGL)=239.632 | | E(DIHE)=2820.421 E(IMPR)=60.490 E(VDW )=1760.706 E(ELEC)=-27264.630 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=79.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21617.984 grad(E)=2.223 E(BOND)=682.520 E(ANGL)=239.880 | | E(DIHE)=2820.096 E(IMPR)=61.864 E(VDW )=1763.600 E(ELEC)=-27271.380 | | E(HARM)=0.000 E(CDIH)=6.190 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21619.136 grad(E)=1.266 E(BOND)=681.825 E(ANGL)=239.604 | | E(DIHE)=2820.211 E(IMPR)=60.008 E(VDW )=1762.464 E(ELEC)=-27268.826 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=79.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.587 grad(E)=0.883 E(BOND)=681.939 E(ANGL)=239.788 | | E(DIHE)=2820.021 E(IMPR)=59.511 E(VDW )=1763.965 E(ELEC)=-27273.010 | | E(HARM)=0.000 E(CDIH)=5.971 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21623.479 grad(E)=1.225 E(BOND)=682.648 E(ANGL)=240.358 | | E(DIHE)=2819.877 E(IMPR)=59.918 E(VDW )=1765.270 E(ELEC)=-27276.470 | | E(HARM)=0.000 E(CDIH)=5.775 E(NCS )=0.000 E(NOE )=79.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21626.775 grad(E)=1.799 E(BOND)=682.440 E(ANGL)=240.079 | | E(DIHE)=2819.716 E(IMPR)=60.874 E(VDW )=1768.072 E(ELEC)=-27282.861 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=79.047 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21626.901 grad(E)=1.497 E(BOND)=682.359 E(ANGL)=240.044 | | E(DIHE)=2819.738 E(IMPR)=60.287 E(VDW )=1767.605 E(ELEC)=-27281.836 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=79.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.615 grad(E)=1.169 E(BOND)=681.600 E(ANGL)=239.244 | | E(DIHE)=2819.584 E(IMPR)=59.999 E(VDW )=1770.007 E(ELEC)=-27286.221 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=79.035 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-21630.643 grad(E)=1.271 E(BOND)=681.601 E(ANGL)=239.218 | | E(DIHE)=2819.572 E(IMPR)=60.155 E(VDW )=1770.242 E(ELEC)=-27286.632 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=79.034 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21633.778 grad(E)=1.011 E(BOND)=680.484 E(ANGL)=238.603 | | E(DIHE)=2819.294 E(IMPR)=59.733 E(VDW )=1772.237 E(ELEC)=-27289.418 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=79.063 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-21633.865 grad(E)=1.183 E(BOND)=680.375 E(ANGL)=238.556 | | E(DIHE)=2819.242 E(IMPR)=59.971 E(VDW )=1772.641 E(ELEC)=-27289.961 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=79.069 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.384 grad(E)=1.112 E(BOND)=679.599 E(ANGL)=238.696 | | E(DIHE)=2818.913 E(IMPR)=59.726 E(VDW )=1774.805 E(ELEC)=-27293.347 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=79.114 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21636.408 grad(E)=1.008 E(BOND)=679.615 E(ANGL)=238.649 | | E(DIHE)=2818.941 E(IMPR)=59.599 E(VDW )=1774.608 E(ELEC)=-27293.047 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=79.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21638.840 grad(E)=0.692 E(BOND)=679.647 E(ANGL)=239.083 | | E(DIHE)=2818.805 E(IMPR)=58.806 E(VDW )=1776.126 E(ELEC)=-27296.438 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=79.122 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21639.109 grad(E)=0.897 E(BOND)=679.903 E(ANGL)=239.435 | | E(DIHE)=2818.748 E(IMPR)=58.863 E(VDW )=1776.847 E(ELEC)=-27298.001 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=79.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21641.837 grad(E)=0.890 E(BOND)=680.510 E(ANGL)=239.441 | | E(DIHE)=2818.609 E(IMPR)=58.549 E(VDW )=1778.657 E(ELEC)=-27302.750 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=79.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21642.060 grad(E)=1.180 E(BOND)=680.992 E(ANGL)=239.607 | | E(DIHE)=2818.563 E(IMPR)=58.783 E(VDW )=1779.368 E(ELEC)=-27304.549 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=79.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.629 grad(E)=1.644 E(BOND)=682.279 E(ANGL)=239.478 | | E(DIHE)=2818.306 E(IMPR)=59.609 E(VDW )=1782.021 E(ELEC)=-27310.468 | | E(HARM)=0.000 E(CDIH)=6.004 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21644.070 grad(E)=1.054 E(BOND)=681.735 E(ANGL)=239.422 | | E(DIHE)=2818.384 E(IMPR)=58.667 E(VDW )=1781.154 E(ELEC)=-27308.582 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=79.134 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21646.410 grad(E)=0.687 E(BOND)=681.699 E(ANGL)=238.903 | | E(DIHE)=2818.171 E(IMPR)=58.564 E(VDW )=1782.537 E(ELEC)=-27311.353 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=79.159 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-21647.044 grad(E)=0.901 E(BOND)=682.142 E(ANGL)=238.764 | | E(DIHE)=2817.999 E(IMPR)=58.976 E(VDW )=1783.771 E(ELEC)=-27313.727 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=79.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21648.862 grad(E)=1.348 E(BOND)=682.385 E(ANGL)=238.562 | | E(DIHE)=2817.953 E(IMPR)=59.493 E(VDW )=1785.692 E(ELEC)=-27318.156 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=79.206 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21648.913 grad(E)=1.150 E(BOND)=682.287 E(ANGL)=238.551 | | E(DIHE)=2817.958 E(IMPR)=59.230 E(VDW )=1785.414 E(ELEC)=-27317.531 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=79.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.838 grad(E)=0.863 E(BOND)=682.825 E(ANGL)=238.737 | | E(DIHE)=2817.944 E(IMPR)=58.964 E(VDW )=1787.093 E(ELEC)=-27321.787 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=79.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21650.840 grad(E)=0.889 E(BOND)=682.853 E(ANGL)=238.751 | | E(DIHE)=2817.944 E(IMPR)=58.989 E(VDW )=1787.146 E(ELEC)=-27321.917 | | E(HARM)=0.000 E(CDIH)=6.195 E(NCS )=0.000 E(NOE )=79.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.655 grad(E)=0.628 E(BOND)=682.861 E(ANGL)=238.894 | | E(DIHE)=2817.775 E(IMPR)=58.789 E(VDW )=1788.326 E(ELEC)=-27324.623 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=79.165 | | 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= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-21653.572 grad(E)=0.855 E(BOND)=683.398 E(ANGL)=239.441 | | E(DIHE)=2817.555 E(IMPR)=59.106 E(VDW )=1790.009 E(ELEC)=-27328.339 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=79.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0004 ----------------------- | Etotal =-21655.961 grad(E)=0.922 E(BOND)=682.462 E(ANGL)=239.172 | | E(DIHE)=2817.355 E(IMPR)=59.378 E(VDW )=1793.107 E(ELEC)=-27332.447 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=79.090 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21655.968 grad(E)=0.872 E(BOND)=682.474 E(ANGL)=239.161 | | E(DIHE)=2817.364 E(IMPR)=59.300 E(VDW )=1792.939 E(ELEC)=-27332.231 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=79.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-21657.866 grad(E)=1.174 E(BOND)=681.491 E(ANGL)=238.276 | | E(DIHE)=2817.270 E(IMPR)=59.807 E(VDW )=1796.137 E(ELEC)=-27335.935 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=79.122 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21657.952 grad(E)=0.960 E(BOND)=681.558 E(ANGL)=238.362 | | E(DIHE)=2817.284 E(IMPR)=59.496 E(VDW )=1795.574 E(ELEC)=-27335.298 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=79.116 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21659.377 grad(E)=1.166 E(BOND)=681.584 E(ANGL)=238.115 | | E(DIHE)=2817.242 E(IMPR)=59.794 E(VDW )=1798.309 E(ELEC)=-27339.627 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=79.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-21659.500 grad(E)=0.885 E(BOND)=681.497 E(ANGL)=238.118 | | E(DIHE)=2817.250 E(IMPR)=59.442 E(VDW )=1797.698 E(ELEC)=-27338.678 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=79.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.079 grad(E)=0.705 E(BOND)=681.807 E(ANGL)=238.377 | | E(DIHE)=2817.245 E(IMPR)=59.203 E(VDW )=1799.584 E(ELEC)=-27342.559 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=79.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21661.147 grad(E)=0.855 E(BOND)=681.966 E(ANGL)=238.502 | | E(DIHE)=2817.245 E(IMPR)=59.320 E(VDW )=1800.074 E(ELEC)=-27343.547 | | E(HARM)=0.000 E(CDIH)=6.039 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21662.246 grad(E)=1.060 E(BOND)=682.186 E(ANGL)=239.117 | | E(DIHE)=2817.165 E(IMPR)=59.409 E(VDW )=1802.604 E(ELEC)=-27348.148 | | E(HARM)=0.000 E(CDIH)=6.053 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21662.344 grad(E)=0.802 E(BOND)=682.082 E(ANGL)=238.941 | | E(DIHE)=2817.181 E(IMPR)=59.153 E(VDW )=1802.036 E(ELEC)=-27347.127 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=79.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.744 grad(E)=0.604 E(BOND)=681.809 E(ANGL)=238.990 | | E(DIHE)=2817.072 E(IMPR)=58.871 E(VDW )=1803.925 E(ELEC)=-27349.883 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=79.432 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21663.912 grad(E)=0.808 E(BOND)=681.829 E(ANGL)=239.102 | | E(DIHE)=2817.023 E(IMPR)=58.978 E(VDW )=1804.855 E(ELEC)=-27351.220 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=79.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21665.023 grad(E)=1.163 E(BOND)=681.892 E(ANGL)=238.643 | | E(DIHE)=2816.899 E(IMPR)=59.197 E(VDW )=1807.861 E(ELEC)=-27355.168 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=79.605 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21665.126 grad(E)=0.882 E(BOND)=681.821 E(ANGL)=238.707 | | E(DIHE)=2816.926 E(IMPR)=58.902 E(VDW )=1807.175 E(ELEC)=-27354.277 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=79.575 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.713 grad(E)=0.581 E(BOND)=682.243 E(ANGL)=238.213 | | E(DIHE)=2816.877 E(IMPR)=58.576 E(VDW )=1809.474 E(ELEC)=-27357.767 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=79.653 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21666.878 grad(E)=0.742 E(BOND)=682.579 E(ANGL)=238.095 | | E(DIHE)=2816.859 E(IMPR)=58.686 E(VDW )=1810.507 E(ELEC)=-27359.307 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=79.690 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21668.478 grad(E)=0.531 E(BOND)=683.445 E(ANGL)=237.938 | | E(DIHE)=2816.952 E(IMPR)=58.473 E(VDW )=1812.907 E(ELEC)=-27363.904 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=79.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21668.629 grad(E)=0.686 E(BOND)=683.956 E(ANGL)=237.974 | | E(DIHE)=2816.995 E(IMPR)=58.616 E(VDW )=1813.919 E(ELEC)=-27365.808 | | E(HARM)=0.000 E(CDIH)=5.977 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= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-21670.153 grad(E)=0.756 E(BOND)=684.551 E(ANGL)=238.019 | | E(DIHE)=2817.023 E(IMPR)=58.526 E(VDW )=1816.993 E(ELEC)=-27371.011 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=79.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21670.154 grad(E)=0.772 E(BOND)=684.574 E(ANGL)=238.026 | | E(DIHE)=2817.024 E(IMPR)=58.538 E(VDW )=1817.059 E(ELEC)=-27371.121 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=79.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21670.866 grad(E)=1.314 E(BOND)=684.713 E(ANGL)=237.848 | | E(DIHE)=2817.131 E(IMPR)=59.178 E(VDW )=1820.077 E(ELEC)=-27375.553 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=79.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21671.149 grad(E)=0.813 E(BOND)=684.582 E(ANGL)=237.857 | | E(DIHE)=2817.092 E(IMPR)=58.577 E(VDW )=1819.018 E(ELEC)=-27374.015 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=79.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.520 grad(E)=0.532 E(BOND)=684.338 E(ANGL)=237.614 | | E(DIHE)=2817.141 E(IMPR)=58.388 E(VDW )=1820.872 E(ELEC)=-27376.599 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=79.757 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21672.749 grad(E)=0.697 E(BOND)=684.378 E(ANGL)=237.601 | | E(DIHE)=2817.177 E(IMPR)=58.514 E(VDW )=1822.019 E(ELEC)=-27378.166 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=79.760 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21673.995 grad(E)=0.883 E(BOND)=684.395 E(ANGL)=237.478 | | E(DIHE)=2817.181 E(IMPR)=58.776 E(VDW )=1824.353 E(ELEC)=-27381.882 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=79.737 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-21674.000 grad(E)=0.941 E(BOND)=684.414 E(ANGL)=237.482 | | E(DIHE)=2817.182 E(IMPR)=58.839 E(VDW )=1824.512 E(ELEC)=-27382.131 | | E(HARM)=0.000 E(CDIH)=5.966 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.264 grad(E)=0.673 E(BOND)=684.883 E(ANGL)=237.749 | | E(DIHE)=2817.176 E(IMPR)=58.708 E(VDW )=1826.989 E(ELEC)=-27386.435 | | E(HARM)=0.000 E(CDIH)=5.957 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21675.264 grad(E)=0.680 E(BOND)=684.891 E(ANGL)=237.753 | | E(DIHE)=2817.176 E(IMPR)=58.714 E(VDW )=1827.013 E(ELEC)=-27386.476 | | E(HARM)=0.000 E(CDIH)=5.957 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21676.265 grad(E)=0.491 E(BOND)=684.859 E(ANGL)=237.936 | | E(DIHE)=2817.116 E(IMPR)=58.544 E(VDW )=1828.290 E(ELEC)=-27388.649 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=79.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-21676.657 grad(E)=0.706 E(BOND)=685.051 E(ANGL)=238.282 | | E(DIHE)=2817.055 E(IMPR)=58.683 E(VDW )=1829.750 E(ELEC)=-27391.095 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=79.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21677.484 grad(E)=1.037 E(BOND)=685.069 E(ANGL)=238.294 | | E(DIHE)=2816.925 E(IMPR)=58.891 E(VDW )=1832.597 E(ELEC)=-27394.899 | | E(HARM)=0.000 E(CDIH)=6.004 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21677.647 grad(E)=0.710 E(BOND)=684.984 E(ANGL)=238.240 | | E(DIHE)=2816.960 E(IMPR)=58.575 E(VDW )=1831.768 E(ELEC)=-27393.803 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=79.649 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21678.745 grad(E)=0.623 E(BOND)=684.816 E(ANGL)=238.043 | | E(DIHE)=2816.859 E(IMPR)=58.478 E(VDW )=1833.803 E(ELEC)=-27396.383 | | E(HARM)=0.000 E(CDIH)=6.042 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21678.758 grad(E)=0.694 E(BOND)=684.822 E(ANGL)=238.039 | | E(DIHE)=2816.848 E(IMPR)=58.535 E(VDW )=1834.053 E(ELEC)=-27396.696 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=79.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21679.852 grad(E)=0.670 E(BOND)=685.022 E(ANGL)=238.101 | | E(DIHE)=2816.818 E(IMPR)=58.447 E(VDW )=1836.256 E(ELEC)=-27400.109 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=79.537 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21679.853 grad(E)=0.696 E(BOND)=685.041 E(ANGL)=238.110 | | E(DIHE)=2816.817 E(IMPR)=58.467 E(VDW )=1836.348 E(ELEC)=-27400.249 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=79.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21680.778 grad(E)=0.817 E(BOND)=685.761 E(ANGL)=238.562 | | E(DIHE)=2816.771 E(IMPR)=58.599 E(VDW )=1838.679 E(ELEC)=-27404.642 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=79.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21680.801 grad(E)=0.700 E(BOND)=685.636 E(ANGL)=238.483 | | E(DIHE)=2816.776 E(IMPR)=58.485 E(VDW )=1838.362 E(ELEC)=-27404.050 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=79.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21681.984 grad(E)=0.530 E(BOND)=686.338 E(ANGL)=238.736 | | E(DIHE)=2816.755 E(IMPR)=58.283 E(VDW )=1840.435 E(ELEC)=-27407.924 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=79.467 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21682.061 grad(E)=0.664 E(BOND)=686.659 E(ANGL)=238.880 | | E(DIHE)=2816.751 E(IMPR)=58.360 E(VDW )=1841.124 E(ELEC)=-27409.195 | | E(HARM)=0.000 E(CDIH)=5.903 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21682.884 grad(E)=1.046 E(BOND)=686.845 E(ANGL)=238.691 | | E(DIHE)=2816.710 E(IMPR)=58.658 E(VDW )=1843.489 E(ELEC)=-27412.611 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=79.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-21682.951 grad(E)=0.809 E(BOND)=686.763 E(ANGL)=238.701 | | E(DIHE)=2816.718 E(IMPR)=58.431 E(VDW )=1842.976 E(ELEC)=-27411.879 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=79.401 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21683.980 grad(E)=0.528 E(BOND)=686.694 E(ANGL)=238.506 | | E(DIHE)=2816.672 E(IMPR)=58.181 E(VDW )=1844.779 E(ELEC)=-27414.146 | | E(HARM)=0.000 E(CDIH)=6.009 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21684.005 grad(E)=0.607 E(BOND)=686.723 E(ANGL)=238.497 | | E(DIHE)=2816.664 E(IMPR)=58.221 E(VDW )=1845.112 E(ELEC)=-27414.559 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=79.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21684.911 grad(E)=0.433 E(BOND)=686.576 E(ANGL)=238.455 | | E(DIHE)=2816.640 E(IMPR)=58.125 E(VDW )=1846.283 E(ELEC)=-27416.260 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=79.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21685.275 grad(E)=0.613 E(BOND)=686.628 E(ANGL)=238.529 | | E(DIHE)=2816.618 E(IMPR)=58.306 E(VDW )=1847.649 E(ELEC)=-27418.209 | | E(HARM)=0.000 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=79.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-21686.448 grad(E)=0.715 E(BOND)=687.218 E(ANGL)=239.076 | | E(DIHE)=2816.491 E(IMPR)=58.351 E(VDW )=1850.212 E(ELEC)=-27422.891 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=79.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21686.455 grad(E)=0.663 E(BOND)=687.150 E(ANGL)=239.019 | | E(DIHE)=2816.499 E(IMPR)=58.305 E(VDW )=1850.026 E(ELEC)=-27422.557 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=79.135 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21687.151 grad(E)=1.073 E(BOND)=687.450 E(ANGL)=239.278 | | E(DIHE)=2816.339 E(IMPR)=58.716 E(VDW )=1852.377 E(ELEC)=-27426.472 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=79.155 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21687.291 grad(E)=0.737 E(BOND)=687.303 E(ANGL)=239.164 | | E(DIHE)=2816.384 E(IMPR)=58.366 E(VDW )=1851.687 E(ELEC)=-27425.337 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=79.148 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21688.308 grad(E)=0.487 E(BOND)=687.131 E(ANGL)=239.024 | | E(DIHE)=2816.231 E(IMPR)=58.215 E(VDW )=1853.385 E(ELEC)=-27427.540 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=79.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21688.358 grad(E)=0.586 E(BOND)=687.144 E(ANGL)=239.024 | | E(DIHE)=2816.190 E(IMPR)=58.291 E(VDW )=1853.857 E(ELEC)=-27428.142 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=79.209 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21689.226 grad(E)=0.499 E(BOND)=686.641 E(ANGL)=238.681 | | E(DIHE)=2816.085 E(IMPR)=58.283 E(VDW )=1855.192 E(ELEC)=-27429.416 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=79.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21689.303 grad(E)=0.658 E(BOND)=686.517 E(ANGL)=238.590 | | E(DIHE)=2816.044 E(IMPR)=58.413 E(VDW )=1855.734 E(ELEC)=-27429.924 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=79.284 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21689.754 grad(E)=0.980 E(BOND)=686.408 E(ANGL)=238.491 | | E(DIHE)=2815.987 E(IMPR)=58.567 E(VDW )=1857.656 E(ELEC)=-27432.255 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=79.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21689.924 grad(E)=0.602 E(BOND)=686.392 E(ANGL)=238.493 | | E(DIHE)=2816.005 E(IMPR)=58.285 E(VDW )=1856.991 E(ELEC)=-27431.457 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=79.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21690.659 grad(E)=0.443 E(BOND)=686.569 E(ANGL)=238.534 | | E(DIHE)=2816.007 E(IMPR)=58.046 E(VDW )=1858.057 E(ELEC)=-27433.319 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=79.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21690.812 grad(E)=0.623 E(BOND)=686.791 E(ANGL)=238.628 | | E(DIHE)=2816.010 E(IMPR)=58.065 E(VDW )=1858.822 E(ELEC)=-27434.639 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=79.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21691.500 grad(E)=0.754 E(BOND)=687.448 E(ANGL)=238.683 | | E(DIHE)=2816.020 E(IMPR)=57.970 E(VDW )=1860.776 E(ELEC)=-27438.090 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=79.611 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21691.537 grad(E)=0.606 E(BOND)=687.298 E(ANGL)=238.653 | | E(DIHE)=2816.018 E(IMPR)=57.880 E(VDW )=1860.415 E(ELEC)=-27437.459 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=79.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21692.441 grad(E)=0.414 E(BOND)=687.579 E(ANGL)=238.389 | | E(DIHE)=2816.045 E(IMPR)=57.655 E(VDW )=1861.944 E(ELEC)=-27439.794 | | E(HARM)=0.000 E(CDIH)=6.090 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21692.539 grad(E)=0.535 E(BOND)=687.804 E(ANGL)=238.329 | | E(DIHE)=2816.060 E(IMPR)=57.688 E(VDW )=1862.649 E(ELEC)=-27440.854 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=79.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21693.461 grad(E)=0.482 E(BOND)=687.764 E(ANGL)=237.936 | | E(DIHE)=2816.095 E(IMPR)=57.637 E(VDW )=1864.353 E(ELEC)=-27442.970 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=79.680 | | 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= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21693.493 grad(E)=0.577 E(BOND)=687.809 E(ANGL)=237.883 | | E(DIHE)=2816.105 E(IMPR)=57.702 E(VDW )=1864.738 E(ELEC)=-27443.441 | | E(HARM)=0.000 E(CDIH)=6.032 E(NCS )=0.000 E(NOE )=79.680 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21694.001 grad(E)=0.955 E(BOND)=688.243 E(ANGL)=237.588 | | E(DIHE)=2816.083 E(IMPR)=58.412 E(VDW )=1866.881 E(ELEC)=-27446.845 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=79.644 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21694.143 grad(E)=0.626 E(BOND)=688.050 E(ANGL)=237.646 | | E(DIHE)=2816.089 E(IMPR)=57.985 E(VDW )=1866.194 E(ELEC)=-27445.765 | | E(HARM)=0.000 E(CDIH)=6.004 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21694.840 grad(E)=0.516 E(BOND)=688.442 E(ANGL)=237.750 | | E(DIHE)=2815.992 E(IMPR)=58.149 E(VDW )=1867.671 E(ELEC)=-27448.474 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=79.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21694.844 grad(E)=0.554 E(BOND)=688.484 E(ANGL)=237.765 | | E(DIHE)=2815.984 E(IMPR)=58.192 E(VDW )=1867.788 E(ELEC)=-27448.687 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=79.624 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.589 grad(E)=0.411 E(BOND)=688.616 E(ANGL)=237.931 | | E(DIHE)=2815.928 E(IMPR)=58.088 E(VDW )=1869.021 E(ELEC)=-27450.795 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=79.608 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-21695.694 grad(E)=0.557 E(BOND)=688.772 E(ANGL)=238.074 | | E(DIHE)=2815.900 E(IMPR)=58.176 E(VDW )=1869.695 E(ELEC)=-27451.934 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=79.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21696.056 grad(E)=1.044 E(BOND)=688.485 E(ANGL)=237.878 | | E(DIHE)=2815.847 E(IMPR)=58.574 E(VDW )=1871.713 E(ELEC)=-27454.186 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=79.581 | | 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= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21696.234 grad(E)=0.634 E(BOND)=688.538 E(ANGL)=237.915 | | E(DIHE)=2815.865 E(IMPR)=58.215 E(VDW )=1870.973 E(ELEC)=-27453.367 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=79.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21696.923 grad(E)=0.391 E(BOND)=688.206 E(ANGL)=237.618 | | E(DIHE)=2815.822 E(IMPR)=58.112 E(VDW )=1872.206 E(ELEC)=-27454.528 | | E(HARM)=0.000 E(CDIH)=6.065 E(NCS )=0.000 E(NOE )=79.576 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-21696.980 grad(E)=0.482 E(BOND)=688.136 E(ANGL)=237.540 | | E(DIHE)=2815.807 E(IMPR)=58.175 E(VDW )=1872.683 E(ELEC)=-27454.970 | | E(HARM)=0.000 E(CDIH)=6.076 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21697.621 grad(E)=0.359 E(BOND)=688.019 E(ANGL)=237.398 | | E(DIHE)=2815.776 E(IMPR)=58.105 E(VDW )=1873.625 E(ELEC)=-27456.218 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=79.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-21697.833 grad(E)=0.527 E(BOND)=688.051 E(ANGL)=237.355 | | E(DIHE)=2815.748 E(IMPR)=58.188 E(VDW )=1874.571 E(ELEC)=-27457.451 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=79.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21698.274 grad(E)=0.847 E(BOND)=688.280 E(ANGL)=237.785 | | E(DIHE)=2815.737 E(IMPR)=58.511 E(VDW )=1876.406 E(ELEC)=-27460.663 | | E(HARM)=0.000 E(CDIH)=6.100 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21698.408 grad(E)=0.546 E(BOND)=688.154 E(ANGL)=237.609 | | E(DIHE)=2815.739 E(IMPR)=58.225 E(VDW )=1875.803 E(ELEC)=-27459.619 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=79.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21699.051 grad(E)=0.441 E(BOND)=688.219 E(ANGL)=237.934 | | E(DIHE)=2815.740 E(IMPR)=58.227 E(VDW )=1877.039 E(ELEC)=-27461.812 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=79.575 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21699.060 grad(E)=0.494 E(BOND)=688.249 E(ANGL)=237.990 | | E(DIHE)=2815.740 E(IMPR)=58.266 E(VDW )=1877.205 E(ELEC)=-27462.104 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=79.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21699.600 grad(E)=0.542 E(BOND)=688.144 E(ANGL)=237.965 | | E(DIHE)=2815.689 E(IMPR)=58.290 E(VDW )=1878.345 E(ELEC)=-27463.581 | | E(HARM)=0.000 E(CDIH)=5.972 E(NCS )=0.000 E(NOE )=79.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-21699.600 grad(E)=0.553 E(BOND)=688.144 E(ANGL)=237.966 | | E(DIHE)=2815.688 E(IMPR)=58.297 E(VDW )=1878.370 E(ELEC)=-27463.613 | | E(HARM)=0.000 E(CDIH)=5.971 E(NCS )=0.000 E(NOE )=79.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21700.103 grad(E)=0.530 E(BOND)=688.109 E(ANGL)=237.742 | | E(DIHE)=2815.649 E(IMPR)=58.250 E(VDW )=1879.524 E(ELEC)=-27464.928 | | E(HARM)=0.000 E(CDIH)=5.980 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21700.105 grad(E)=0.495 E(BOND)=688.105 E(ANGL)=237.751 | | E(DIHE)=2815.651 E(IMPR)=58.231 E(VDW )=1879.450 E(ELEC)=-27464.845 | | E(HARM)=0.000 E(CDIH)=5.979 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21700.646 grad(E)=0.382 E(BOND)=688.236 E(ANGL)=237.482 | | E(DIHE)=2815.630 E(IMPR)=58.196 E(VDW )=1880.286 E(ELEC)=-27466.047 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=79.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21700.721 grad(E)=0.521 E(BOND)=688.365 E(ANGL)=237.373 | | E(DIHE)=2815.620 E(IMPR)=58.286 E(VDW )=1880.739 E(ELEC)=-27466.689 | | E(HARM)=0.000 E(CDIH)=6.026 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21701.048 grad(E)=0.790 E(BOND)=688.940 E(ANGL)=237.279 | | E(DIHE)=2815.585 E(IMPR)=58.626 E(VDW )=1882.025 E(ELEC)=-27469.057 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=79.540 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-21701.140 grad(E)=0.516 E(BOND)=688.725 E(ANGL)=237.286 | | E(DIHE)=2815.596 E(IMPR)=58.384 E(VDW )=1881.612 E(ELEC)=-27468.305 | | E(HARM)=0.000 E(CDIH)=6.017 E(NCS )=0.000 E(NOE )=79.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21701.707 grad(E)=0.338 E(BOND)=689.117 E(ANGL)=237.377 | | E(DIHE)=2815.600 E(IMPR)=58.374 E(VDW )=1882.409 E(ELEC)=-27470.069 | | E(HARM)=0.000 E(CDIH)=5.956 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21701.786 grad(E)=0.441 E(BOND)=689.399 E(ANGL)=237.470 | | E(DIHE)=2815.605 E(IMPR)=58.468 E(VDW )=1882.846 E(ELEC)=-27471.021 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=79.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21702.397 grad(E)=0.357 E(BOND)=689.451 E(ANGL)=237.425 | | E(DIHE)=2815.622 E(IMPR)=58.323 E(VDW )=1883.736 E(ELEC)=-27472.385 | | E(HARM)=0.000 E(CDIH)=5.926 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-21702.466 grad(E)=0.480 E(BOND)=689.552 E(ANGL)=237.451 | | E(DIHE)=2815.632 E(IMPR)=58.334 E(VDW )=1884.160 E(ELEC)=-27473.022 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=79.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21702.765 grad(E)=0.858 E(BOND)=689.376 E(ANGL)=237.287 | | E(DIHE)=2815.675 E(IMPR)=58.470 E(VDW )=1885.448 E(ELEC)=-27474.498 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=79.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-21702.902 grad(E)=0.525 E(BOND)=689.395 E(ANGL)=237.318 | | E(DIHE)=2815.658 E(IMPR)=58.257 E(VDW )=1884.982 E(ELEC)=-27473.970 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=79.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.425 grad(E)=0.376 E(BOND)=689.212 E(ANGL)=237.250 | | E(DIHE)=2815.641 E(IMPR)=58.137 E(VDW )=1885.785 E(ELEC)=-27474.924 | | E(HARM)=0.000 E(CDIH)=5.983 E(NCS )=0.000 E(NOE )=79.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21703.447 grad(E)=0.451 E(BOND)=689.196 E(ANGL)=237.251 | | E(DIHE)=2815.637 E(IMPR)=58.162 E(VDW )=1885.989 E(ELEC)=-27475.163 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=79.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21703.933 grad(E)=0.382 E(BOND)=689.190 E(ANGL)=237.363 | | E(DIHE)=2815.607 E(IMPR)=58.017 E(VDW )=1886.750 E(ELEC)=-27476.311 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=79.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-21703.957 grad(E)=0.472 E(BOND)=689.217 E(ANGL)=237.413 | | E(DIHE)=2815.599 E(IMPR)=58.036 E(VDW )=1886.968 E(ELEC)=-27476.635 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=79.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-21704.312 grad(E)=0.674 E(BOND)=689.341 E(ANGL)=237.491 | | E(DIHE)=2815.619 E(IMPR)=58.113 E(VDW )=1887.887 E(ELEC)=-27478.156 | | E(HARM)=0.000 E(CDIH)=5.956 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-21704.348 grad(E)=0.505 E(BOND)=689.290 E(ANGL)=237.458 | | E(DIHE)=2815.614 E(IMPR)=58.017 E(VDW )=1887.670 E(ELEC)=-27477.801 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=79.447 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21704.808 grad(E)=0.373 E(BOND)=689.261 E(ANGL)=237.394 | | E(DIHE)=2815.642 E(IMPR)=57.967 E(VDW )=1888.332 E(ELEC)=-27478.762 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=79.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-21704.823 grad(E)=0.439 E(BOND)=689.275 E(ANGL)=237.393 | | E(DIHE)=2815.649 E(IMPR)=58.003 E(VDW )=1888.476 E(ELEC)=-27478.968 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=79.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21705.250 grad(E)=0.383 E(BOND)=688.963 E(ANGL)=237.271 | | E(DIHE)=2815.655 E(IMPR)=58.018 E(VDW )=1889.003 E(ELEC)=-27479.436 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=79.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21705.267 grad(E)=0.463 E(BOND)=688.909 E(ANGL)=237.255 | | E(DIHE)=2815.657 E(IMPR)=58.069 E(VDW )=1889.132 E(ELEC)=-27479.548 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=79.348 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21705.702 grad(E)=0.411 E(BOND)=688.635 E(ANGL)=237.203 | | E(DIHE)=2815.666 E(IMPR)=58.072 E(VDW )=1889.717 E(ELEC)=-27480.161 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=79.324 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21705.702 grad(E)=0.404 E(BOND)=688.638 E(ANGL)=237.203 | | E(DIHE)=2815.665 E(IMPR)=58.068 E(VDW )=1889.706 E(ELEC)=-27480.150 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=79.325 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21706.161 grad(E)=0.297 E(BOND)=688.726 E(ANGL)=237.139 | | E(DIHE)=2815.719 E(IMPR)=58.050 E(VDW )=1890.090 E(ELEC)=-27481.044 | | E(HARM)=0.000 E(CDIH)=5.841 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= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-21706.250 grad(E)=0.412 E(BOND)=688.863 E(ANGL)=237.144 | | E(DIHE)=2815.757 E(IMPR)=58.120 E(VDW )=1890.355 E(ELEC)=-27481.649 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=79.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-21706.537 grad(E)=0.750 E(BOND)=689.327 E(ANGL)=237.099 | | E(DIHE)=2815.876 E(IMPR)=58.275 E(VDW )=1890.927 E(ELEC)=-27483.253 | | E(HARM)=0.000 E(CDIH)=5.921 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21706.621 grad(E)=0.491 E(BOND)=689.142 E(ANGL)=237.090 | | E(DIHE)=2815.836 E(IMPR)=58.113 E(VDW )=1890.739 E(ELEC)=-27482.736 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=79.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21707.022 grad(E)=0.373 E(BOND)=689.362 E(ANGL)=237.118 | | E(DIHE)=2815.880 E(IMPR)=57.981 E(VDW )=1891.049 E(ELEC)=-27483.627 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=79.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21707.024 grad(E)=0.402 E(BOND)=689.389 E(ANGL)=237.125 | | E(DIHE)=2815.884 E(IMPR)=57.988 E(VDW )=1891.076 E(ELEC)=-27483.703 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=79.284 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21707.400 grad(E)=0.312 E(BOND)=689.295 E(ANGL)=237.069 | | E(DIHE)=2815.867 E(IMPR)=57.950 E(VDW )=1891.255 E(ELEC)=-27484.023 | | E(HARM)=0.000 E(CDIH)=5.896 E(NCS )=0.000 E(NOE )=79.291 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21707.471 grad(E)=0.443 E(BOND)=689.285 E(ANGL)=237.063 | | E(DIHE)=2815.857 E(IMPR)=58.009 E(VDW )=1891.376 E(ELEC)=-27484.231 | | E(HARM)=0.000 E(CDIH)=5.874 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21707.729 grad(E)=0.680 E(BOND)=689.214 E(ANGL)=236.986 | | E(DIHE)=2815.865 E(IMPR)=58.216 E(VDW )=1891.597 E(ELEC)=-27484.788 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=79.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-21707.785 grad(E)=0.460 E(BOND)=689.214 E(ANGL)=236.994 | | E(DIHE)=2815.862 E(IMPR)=58.063 E(VDW )=1891.530 E(ELEC)=-27484.624 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=79.325 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.197 grad(E)=0.302 E(BOND)=689.236 E(ANGL)=236.997 | | E(DIHE)=2815.884 E(IMPR)=57.971 E(VDW )=1891.679 E(ELEC)=-27485.190 | | E(HARM)=0.000 E(CDIH)=5.863 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21708.243 grad(E)=0.383 E(BOND)=689.288 E(ANGL)=237.026 | | E(DIHE)=2815.895 E(IMPR)=57.994 E(VDW )=1891.750 E(ELEC)=-27485.448 | | E(HARM)=0.000 E(CDIH)=5.870 E(NCS )=0.000 E(NOE )=79.382 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21708.651 grad(E)=0.319 E(BOND)=689.472 E(ANGL)=237.205 | | E(DIHE)=2815.885 E(IMPR)=57.962 E(VDW )=1891.842 E(ELEC)=-27486.281 | | E(HARM)=0.000 E(CDIH)=5.858 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21708.685 grad(E)=0.416 E(BOND)=689.580 E(ANGL)=237.298 | | E(DIHE)=2815.883 E(IMPR)=58.006 E(VDW )=1891.880 E(ELEC)=-27486.602 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=79.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21708.974 grad(E)=0.564 E(BOND)=689.588 E(ANGL)=237.610 | | E(DIHE)=2815.902 E(IMPR)=58.030 E(VDW )=1891.921 E(ELEC)=-27487.272 | | E(HARM)=0.000 E(CDIH)=5.808 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21709.013 grad(E)=0.405 E(BOND)=689.563 E(ANGL)=237.514 | | E(DIHE)=2815.896 E(IMPR)=57.952 E(VDW )=1891.909 E(ELEC)=-27487.101 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=79.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21709.387 grad(E)=0.328 E(BOND)=689.210 E(ANGL)=237.453 | | E(DIHE)=2815.940 E(IMPR)=57.885 E(VDW )=1891.910 E(ELEC)=-27487.052 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=79.450 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21709.406 grad(E)=0.403 E(BOND)=689.136 E(ANGL)=237.452 | | E(DIHE)=2815.953 E(IMPR)=57.908 E(VDW )=1891.911 E(ELEC)=-27487.038 | | E(HARM)=0.000 E(CDIH)=5.817 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21709.720 grad(E)=0.532 E(BOND)=688.804 E(ANGL)=237.252 | | E(DIHE)=2815.963 E(IMPR)=57.971 E(VDW )=1891.947 E(ELEC)=-27486.982 | | E(HARM)=0.000 E(CDIH)=5.836 E(NCS )=0.000 E(NOE )=79.488 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21709.733 grad(E)=0.439 E(BOND)=688.846 E(ANGL)=237.276 | | E(DIHE)=2815.961 E(IMPR)=57.921 E(VDW )=1891.941 E(ELEC)=-27486.992 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=79.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21710.087 grad(E)=0.354 E(BOND)=688.865 E(ANGL)=237.111 | | E(DIHE)=2815.978 E(IMPR)=57.951 E(VDW )=1891.952 E(ELEC)=-27487.275 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21710.089 grad(E)=0.383 E(BOND)=688.874 E(ANGL)=237.101 | | E(DIHE)=2815.980 E(IMPR)=57.969 E(VDW )=1891.954 E(ELEC)=-27487.300 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.930 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.930 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.930 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.930 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.821 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.947 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.930 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 3 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 3 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (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 1 ========== set-i-atoms 17 GLN HA set-j-atoms 17 GLN HB2 R= 2.959 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.159 E(NOE)= 1.265 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.930 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.130 E(NOE)= 0.850 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.952 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.152 E(NOE)= 1.155 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.996 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.136 E(NOE)= 0.919 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.940 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.140 E(NOE)= 0.981 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.948 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.238 E(NOE)= 2.821 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.966 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.277 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.512 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.152 E(NOE)= 1.162 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.947 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.586 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.136 E(NOE)= 0.923 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.635 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.115 E(NOE)= 0.664 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.519 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.129 E(NOE)= 0.832 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.455 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.155 E(NOE)= 1.197 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.860 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.160 E(NOE)= 1.277 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.434 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.164 E(NOE)= 1.342 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.693 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.143 E(NOE)= 1.025 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.875 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.357 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.187 E(NOE)= 1.746 ========== 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 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.882 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.172 E(NOE)= 1.475 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.690 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.120 E(NOE)= 0.717 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.803 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.502 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.142 E(NOE)= 1.013 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.560 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.140 E(NOE)= 0.983 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.476 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.176 E(NOE)= 1.555 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.459 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.159 E(NOE)= 1.261 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.493 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.193 E(NOE)= 1.859 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.564 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.621 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.141 E(NOE)= 1.000 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.332 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.423 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.183 E(NOE)= 1.677 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.361 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.191 E(NOE)= 1.823 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.540 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.120 E(NOE)= 0.718 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.868 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.572 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.175 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.135 E(NOE)= 0.917 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.522 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.172 E(NOE)= 1.482 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.792 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.692 E(NOE)= 23.930 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.234 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.134 E(NOE)= 0.903 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 41 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 41 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 41.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.329130E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 ======================================== 110 ALA N 110 ALA CA 110 ALA C 111 LYS N Dihedral= 106.271 Energy= 0.010 C= 1.000 Equil= 132.000 Delta= 5.729 Range= 20.000 Exponent= 2 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 1 RMS deviation= 0.719 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.718632 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 97 N | 97 CA ) 1.390 1.458 -0.068 1.140 250.000 ( 99 CA | 99 C ) 1.474 1.525 -0.051 0.639 250.000 ( 111 N | 111 CA ) 1.398 1.458 -0.060 0.887 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187395E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 N | 10 CA | 10 C ) 105.961 111.140 -5.179 2.043 250.000 ( 17 CA | 17 CB | 17 HB2 ) 104.130 109.283 -5.153 0.404 50.000 ( 25 HN | 25 N | 25 CA ) 112.698 119.237 -6.539 0.651 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.266 109.283 -5.017 0.383 50.000 ( 31 HN | 31 N | 31 CA ) 112.930 119.237 -6.307 0.606 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.461 109.283 -5.822 0.516 50.000 ( 30 C | 31 N | 31 HN ) 124.811 119.249 5.562 0.471 50.000 ( 35 HB2 | 35 CB | 35 CG ) 114.445 108.588 5.858 0.523 50.000 ( 38 HN | 38 N | 38 CA ) 114.085 119.237 -5.152 0.404 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.532 108.724 -6.191 0.584 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.072 108.693 5.379 0.441 50.000 ( 40 N | 40 CA | 40 HA ) 102.780 108.051 -5.270 0.423 50.000 ( 46 CA | 46 CB | 46 HB ) 101.167 108.278 -7.110 0.770 50.000 ( 80 HN | 80 N | 80 CA ) 114.077 119.237 -5.159 0.405 50.000 ( 94 CA | 94 CB | 94 HB ) 103.132 108.278 -5.145 0.403 50.000 ( 97 HN | 97 N | 97 CA ) 113.307 119.237 -5.930 0.536 50.000 ( 98 N | 98 CA | 98 HA ) 102.962 108.051 -5.088 0.394 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 115.533 109.469 6.064 0.560 50.000 ( 100 N | 100 CA | 100 HA ) 100.700 108.051 -7.351 0.823 50.000 ( 105 CA | 105 CB | 105 HB2 ) 101.741 109.283 -7.542 0.866 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.937 109.283 -6.346 0.613 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 119.575 125.190 -5.614 0.480 50.000 ( 123 HN | 123 N | 123 CA ) 114.089 119.237 -5.148 0.404 50.000 ( 123 CB | 123 CG | 123 HG ) 100.638 109.249 -8.611 1.129 50.000 ( 123 HG | 123 CG | 123 CD1 ) 114.249 108.128 6.121 0.571 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.056 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05627 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 9 CA | 9 C | 10 N | 10 CA ) 174.277 180.000 5.723 0.998 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -172.266 180.000 -7.734 1.822 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -173.450 180.000 -6.550 1.307 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 174.333 180.000 5.667 0.978 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) -174.864 180.000 -5.136 0.804 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) -174.994 180.000 -5.006 0.763 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.867 180.000 5.133 0.803 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.249 180.000 -6.751 1.388 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 174.269 180.000 5.731 1.001 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.454 180.000 5.546 0.937 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) -173.737 180.000 -6.263 1.195 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -171.114 180.000 -8.886 2.405 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.448 180.000 5.552 0.939 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 173.394 180.000 6.606 1.329 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 173.669 180.000 6.331 1.221 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.196 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.19566 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 2.00000 (real) X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3954 atoms have been selected out of 5914 SELRPN: 3954 atoms have been selected out of 5914 SELRPN: 3954 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5914 SELRPN: 1960 atoms have been selected out of 5914 SELRPN: 1960 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 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 5914 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11862 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21874.453 grad(E)=2.550 E(BOND)=688.874 E(ANGL)=128.459 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1891.954 E(ELEC)=-27487.300 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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 788108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.4137 ----------------------- | Etotal =938.607 grad(E)=104.880 E(BOND)=9090.457 E(ANGL)=14531.184 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=2515.651 E(ELEC)=-28102.244 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-21874.561 grad(E)=2.554 E(BOND)=689.638 E(ANGL)=128.965 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1891.929 E(ELEC)=-27488.653 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 0.0003 ----------------------- | Etotal =-21874.739 grad(E)=2.551 E(BOND)=689.627 E(ANGL)=128.798 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1891.861 E(ELEC)=-27488.584 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 5 ------ stepsize= 0.0008 ----------------------- | Etotal =-21874.936 grad(E)=2.559 E(BOND)=689.760 E(ANGL)=128.439 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1891.704 E(ELEC)=-27488.397 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-21875.503 grad(E)=2.552 E(BOND)=689.629 E(ANGL)=128.248 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1891.286 E(ELEC)=-27488.226 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-21875.710 grad(E)=2.555 E(BOND)=689.739 E(ANGL)=128.094 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1890.922 E(ELEC)=-27488.025 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 8 ------ stepsize= 0.0015 ----------------------- | Etotal =-21875.439 grad(E)=2.622 E(BOND)=691.923 E(ANGL)=131.568 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1890.519 E(ELEC)=-27493.008 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-21875.906 grad(E)=2.556 E(BOND)=690.501 E(ANGL)=129.267 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1890.750 E(ELEC)=-27489.983 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21876.131 grad(E)=2.550 E(BOND)=688.899 E(ANGL)=128.644 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1890.383 E(ELEC)=-27487.616 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21876.136 grad(E)=2.550 E(BOND)=688.646 E(ANGL)=128.547 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1890.322 E(ELEC)=-27487.211 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21876.266 grad(E)=2.550 E(BOND)=688.501 E(ANGL)=128.470 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1890.079 E(ELEC)=-27486.875 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 13 ------ stepsize= 0.0049 ----------------------- | Etotal =-21876.803 grad(E)=2.570 E(BOND)=687.553 E(ANGL)=127.926 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1888.062 E(ELEC)=-27483.904 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-21877.075 grad(E)=2.580 E(BOND)=689.861 E(ANGL)=129.774 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1886.081 E(ELEC)=-27486.351 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 15 ------ stepsize= -0.0002 ----------------------- | Etotal =-21877.222 grad(E)=2.557 E(BOND)=688.940 E(ANGL)=128.942 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1886.791 E(ELEC)=-27485.454 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21877.427 grad(E)=2.550 E(BOND)=688.691 E(ANGL)=128.643 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1886.301 E(ELEC)=-27484.623 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21877.433 grad(E)=2.550 E(BOND)=688.669 E(ANGL)=128.593 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1886.211 E(ELEC)=-27484.465 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21877.518 grad(E)=2.550 E(BOND)=688.860 E(ANGL)=128.555 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1886.095 E(ELEC)=-27484.587 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 19 ------ stepsize= 0.0019 ----------------------- | Etotal =-21877.662 grad(E)=2.559 E(BOND)=689.708 E(ANGL)=128.458 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1885.662 E(ELEC)=-27485.049 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-21878.024 grad(E)=2.556 E(BOND)=690.094 E(ANGL)=128.164 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1885.036 E(ELEC)=-27484.877 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-21878.205 grad(E)=2.569 E(BOND)=690.720 E(ANGL)=127.914 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1884.223 E(ELEC)=-27484.621 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-21878.569 grad(E)=2.555 E(BOND)=691.717 E(ANGL)=128.535 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1882.637 E(ELEC)=-27485.017 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-21878.614 grad(E)=2.551 E(BOND)=691.407 E(ANGL)=128.331 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1883.016 E(ELEC)=-27484.926 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-21878.713 grad(E)=2.550 E(BOND)=690.238 E(ANGL)=128.471 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1882.824 E(ELEC)=-27483.804 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 25 ------ stepsize= 0.0012 ----------------------- | Etotal =-21878.832 grad(E)=2.552 E(BOND)=687.083 E(ANGL)=128.889 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1882.290 E(ELEC)=-27480.653 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 26 ------ stepsize= 0.0012 ----------------------- | Etotal =-21878.888 grad(E)=2.573 E(BOND)=683.457 E(ANGL)=128.099 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1881.713 E(ELEC)=-27475.716 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 27 ------ stepsize= -0.0005 ----------------------- | Etotal =-21878.957 grad(E)=2.555 E(BOND)=684.973 E(ANGL)=128.373 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1881.955 E(ELEC)=-27477.818 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-21879.171 grad(E)=2.552 E(BOND)=685.059 E(ANGL)=128.523 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1881.697 E(ELEC)=-27478.009 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0009 ----------------------- | Etotal =-21879.383 grad(E)=2.557 E(BOND)=685.442 E(ANGL)=128.942 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1881.115 E(ELEC)=-27478.442 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 30 ------ stepsize= 0.0010 ----------------------- | Etotal =-21879.813 grad(E)=2.550 E(BOND)=688.882 E(ANGL)=128.797 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1880.332 E(ELEC)=-27481.383 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21879.813 grad(E)=2.550 E(BOND)=688.917 E(ANGL)=128.796 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1880.325 E(ELEC)=-27481.411 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 32 ------ stepsize= 0.0010 ----------------------- | Etotal =-21879.795 grad(E)=2.568 E(BOND)=688.833 E(ANGL)=127.862 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1880.138 E(ELEC)=-27480.188 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-21879.877 grad(E)=2.551 E(BOND)=688.864 E(ANGL)=128.303 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1880.236 E(ELEC)=-27480.839 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-21879.995 grad(E)=2.551 E(BOND)=689.200 E(ANGL)=128.243 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1880.101 E(ELEC)=-27481.098 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 35 ------ stepsize= 0.0026 ----------------------- | Etotal =-21880.384 grad(E)=2.560 E(BOND)=691.820 E(ANGL)=127.936 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1879.206 E(ELEC)=-27482.906 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 36 ------ stepsize= 0.0009 ----------------------- | Etotal =-21880.767 grad(E)=2.556 E(BOND)=691.797 E(ANGL)=128.402 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1878.019 E(ELEC)=-27482.543 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-21880.792 grad(E)=2.553 E(BOND)=691.734 E(ANGL)=128.290 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1878.245 E(ELEC)=-27482.619 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-21880.927 grad(E)=2.556 E(BOND)=688.734 E(ANGL)=128.418 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1877.757 E(ELEC)=-27479.396 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-21880.930 grad(E)=2.553 E(BOND)=689.140 E(ANGL)=128.389 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1877.824 E(ELEC)=-27479.842 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21881.068 grad(E)=2.551 E(BOND)=686.468 E(ANGL)=128.678 | | E(DIHE)=2815.980 E(IMPR)=2.247 E(VDW )=1877.445 E(ELEC)=-27477.219 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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 | ------------------------------------------------------------------------------- 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 5914 X-PLOR> vector do (refx=x) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17742 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14992 exclusions, 5043 interactions(1-4) and 9949 GB exclusions NBONDS: found 787926 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 =-24133.852 grad(E)=2.333 E(BOND)=686.468 E(ANGL)=128.678 | | E(DIHE)=563.196 E(IMPR)=2.247 E(VDW )=1877.445 E(ELEC)=-27477.219 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=79.512 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24142.999 grad(E)=1.977 E(BOND)=683.014 E(ANGL)=129.267 | | E(DIHE)=563.419 E(IMPR)=2.337 E(VDW )=1875.711 E(ELEC)=-27480.856 | | E(HARM)=0.010 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=79.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24163.502 grad(E)=2.352 E(BOND)=680.896 E(ANGL)=137.828 | | E(DIHE)=564.657 E(IMPR)=2.946 E(VDW )=1867.635 E(ELEC)=-27498.555 | | E(HARM)=0.340 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=78.507 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24193.558 grad(E)=1.789 E(BOND)=676.153 E(ANGL)=153.674 | | E(DIHE)=565.135 E(IMPR)=4.769 E(VDW )=1857.763 E(ELEC)=-27527.810 | | E(HARM)=1.504 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=72.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24193.570 grad(E)=1.829 E(BOND)=676.477 E(ANGL)=154.122 | | E(DIHE)=565.147 E(IMPR)=4.817 E(VDW )=1857.575 E(ELEC)=-27528.414 | | E(HARM)=1.539 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=72.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24218.357 grad(E)=1.488 E(BOND)=673.563 E(ANGL)=159.102 | | E(DIHE)=566.148 E(IMPR)=7.081 E(VDW )=1845.996 E(ELEC)=-27543.874 | | E(HARM)=2.872 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=67.785 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-24223.068 grad(E)=2.110 E(BOND)=678.133 E(ANGL)=165.235 | | E(DIHE)=566.898 E(IMPR)=8.997 E(VDW )=1838.943 E(ELEC)=-27554.110 | | E(HARM)=4.146 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=65.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24235.911 grad(E)=2.514 E(BOND)=685.353 E(ANGL)=176.728 | | E(DIHE)=568.281 E(IMPR)=15.026 E(VDW )=1819.276 E(ELEC)=-27576.759 | | E(HARM)=8.474 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=61.859 | | 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= -0.0003 ----------------------- | Etotal =-24242.005 grad(E)=1.466 E(BOND)=675.501 E(ANGL)=170.945 | | E(DIHE)=567.745 E(IMPR)=12.617 E(VDW )=1825.945 E(ELEC)=-27568.641 | | E(HARM)=6.657 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=62.994 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24254.881 grad(E)=1.125 E(BOND)=673.043 E(ANGL)=169.491 | | E(DIHE)=567.896 E(IMPR)=14.309 E(VDW )=1821.839 E(ELEC)=-27574.111 | | E(HARM)=7.830 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=62.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24257.524 grad(E)=1.569 E(BOND)=675.106 E(ANGL)=169.849 | | E(DIHE)=568.021 E(IMPR)=15.612 E(VDW )=1819.146 E(ELEC)=-27577.946 | | E(HARM)=8.805 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=61.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24267.126 grad(E)=1.775 E(BOND)=673.960 E(ANGL)=170.952 | | E(DIHE)=568.601 E(IMPR)=19.041 E(VDW )=1815.914 E(ELEC)=-27590.353 | | E(HARM)=11.631 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=60.586 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24268.727 grad(E)=1.229 E(BOND)=671.361 E(ANGL)=169.778 | | E(DIHE)=568.429 E(IMPR)=18.039 E(VDW )=1816.700 E(ELEC)=-27586.935 | | E(HARM)=10.763 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=60.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24278.353 grad(E)=0.954 E(BOND)=669.204 E(ANGL)=169.597 | | E(DIHE)=568.460 E(IMPR)=19.503 E(VDW )=1816.641 E(ELEC)=-27596.521 | | E(HARM)=12.152 E(CDIH)=1.910 E(NCS )=0.000 E(NOE )=60.701 | | 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= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-24280.340 grad(E)=1.348 E(BOND)=670.633 E(ANGL)=170.564 | | E(DIHE)=568.501 E(IMPR)=20.608 E(VDW )=1816.751 E(ELEC)=-27603.305 | | E(HARM)=13.268 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=60.624 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24288.616 grad(E)=1.478 E(BOND)=669.266 E(ANGL)=170.798 | | E(DIHE)=568.740 E(IMPR)=23.144 E(VDW )=1818.145 E(ELEC)=-27619.190 | | E(HARM)=16.364 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=61.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24289.354 grad(E)=1.115 E(BOND)=667.838 E(ANGL)=170.207 | | E(DIHE)=568.680 E(IMPR)=22.550 E(VDW )=1817.759 E(ELEC)=-27615.647 | | E(HARM)=15.608 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=61.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24297.282 grad(E)=0.897 E(BOND)=667.418 E(ANGL)=169.276 | | E(DIHE)=568.816 E(IMPR)=23.737 E(VDW )=1817.624 E(ELEC)=-27624.718 | | E(HARM)=17.432 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=61.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-24297.975 grad(E)=1.142 E(BOND)=668.681 E(ANGL)=169.463 | | E(DIHE)=568.875 E(IMPR)=24.225 E(VDW )=1817.634 E(ELEC)=-27628.250 | | E(HARM)=18.211 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=61.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24304.519 grad(E)=1.340 E(BOND)=671.797 E(ANGL)=171.471 | | E(DIHE)=569.203 E(IMPR)=26.060 E(VDW )=1815.170 E(ELEC)=-27642.171 | | E(HARM)=21.284 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=60.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24304.922 grad(E)=1.060 E(BOND)=670.015 E(ANGL)=170.768 | | E(DIHE)=569.134 E(IMPR)=25.689 E(VDW )=1815.612 E(ELEC)=-27639.468 | | E(HARM)=20.647 E(CDIH)=2.223 E(NCS )=0.000 E(NOE )=60.458 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24312.652 grad(E)=0.817 E(BOND)=667.827 E(ANGL)=172.632 | | E(DIHE)=569.427 E(IMPR)=26.809 E(VDW )=1812.154 E(ELEC)=-27646.809 | | E(HARM)=22.953 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=60.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24313.476 grad(E)=1.082 E(BOND)=668.368 E(ANGL)=174.121 | | E(DIHE)=569.567 E(IMPR)=27.346 E(VDW )=1810.680 E(ELEC)=-27650.122 | | E(HARM)=24.087 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=60.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24319.538 grad(E)=1.393 E(BOND)=667.138 E(ANGL)=177.473 | | E(DIHE)=570.069 E(IMPR)=28.548 E(VDW )=1805.306 E(ELEC)=-27658.045 | | E(HARM)=27.714 E(CDIH)=1.876 E(NCS )=0.000 E(NOE )=60.383 | | 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= 25 ------ stepsize= -0.0002 ----------------------- | Etotal =-24320.093 grad(E)=1.063 E(BOND)=666.163 E(ANGL)=176.357 | | E(DIHE)=569.950 E(IMPR)=28.261 E(VDW )=1806.458 E(ELEC)=-27656.265 | | E(HARM)=26.844 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=60.324 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24326.353 grad(E)=0.985 E(BOND)=664.373 E(ANGL)=178.379 | | E(DIHE)=570.549 E(IMPR)=29.090 E(VDW )=1802.479 E(ELEC)=-27663.278 | | E(HARM)=29.720 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=60.527 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24326.359 grad(E)=0.955 E(BOND)=664.297 E(ANGL)=178.277 | | E(DIHE)=570.531 E(IMPR)=29.064 E(VDW )=1802.593 E(ELEC)=-27663.067 | | E(HARM)=29.628 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=60.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24331.842 grad(E)=0.786 E(BOND)=662.926 E(ANGL)=181.399 | | E(DIHE)=571.109 E(IMPR)=29.856 E(VDW )=1800.520 E(ELEC)=-27671.531 | | E(HARM)=32.152 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=60.284 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24331.873 grad(E)=0.842 E(BOND)=663.072 E(ANGL)=181.732 | | E(DIHE)=571.157 E(IMPR)=29.924 E(VDW )=1800.364 E(ELEC)=-27672.208 | | E(HARM)=32.365 E(CDIH)=1.454 E(NCS )=0.000 E(NOE )=60.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24335.962 grad(E)=0.863 E(BOND)=663.118 E(ANGL)=183.647 | | E(DIHE)=571.605 E(IMPR)=30.548 E(VDW )=1799.431 E(ELEC)=-27680.505 | | E(HARM)=34.472 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=59.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24335.965 grad(E)=0.838 E(BOND)=663.029 E(ANGL)=183.565 | | E(DIHE)=571.591 E(IMPR)=30.528 E(VDW )=1799.457 E(ELEC)=-27680.256 | | E(HARM)=34.406 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=59.906 | | 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= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24339.964 grad(E)=0.744 E(BOND)=664.056 E(ANGL)=183.165 | | E(DIHE)=572.072 E(IMPR)=30.925 E(VDW )=1798.737 E(ELEC)=-27686.999 | | E(HARM)=36.273 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=59.522 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24339.965 grad(E)=0.741 E(BOND)=664.043 E(ANGL)=183.163 | | E(DIHE)=572.070 E(IMPR)=30.923 E(VDW )=1798.739 E(ELEC)=-27686.973 | | E(HARM)=36.265 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=59.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24343.390 grad(E)=0.750 E(BOND)=664.591 E(ANGL)=183.610 | | E(DIHE)=572.400 E(IMPR)=31.194 E(VDW )=1798.298 E(ELEC)=-27692.030 | | E(HARM)=37.691 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=59.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24343.413 grad(E)=0.808 E(BOND)=664.815 E(ANGL)=183.709 | | E(DIHE)=572.430 E(IMPR)=31.220 E(VDW )=1798.265 E(ELEC)=-27692.475 | | E(HARM)=37.823 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=59.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24346.911 grad(E)=0.671 E(BOND)=663.400 E(ANGL)=185.429 | | E(DIHE)=572.733 E(IMPR)=31.750 E(VDW )=1797.458 E(ELEC)=-27697.539 | | E(HARM)=39.516 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=58.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24346.911 grad(E)=0.674 E(BOND)=663.404 E(ANGL)=185.440 | | E(DIHE)=572.735 E(IMPR)=31.752 E(VDW )=1797.455 E(ELEC)=-27697.561 | | E(HARM)=39.524 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=58.527 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24349.743 grad(E)=0.618 E(BOND)=662.023 E(ANGL)=185.948 | | E(DIHE)=573.018 E(IMPR)=32.166 E(VDW )=1796.410 E(ELEC)=-27699.791 | | E(HARM)=40.707 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=58.106 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24349.835 grad(E)=0.735 E(BOND)=662.062 E(ANGL)=186.157 | | E(DIHE)=573.080 E(IMPR)=32.261 E(VDW )=1796.197 E(ELEC)=-27700.272 | | E(HARM)=40.975 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=58.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24352.601 grad(E)=0.670 E(BOND)=661.294 E(ANGL)=186.561 | | E(DIHE)=573.441 E(IMPR)=32.754 E(VDW )=1794.544 E(ELEC)=-27703.102 | | E(HARM)=42.322 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=57.688 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24394.923 grad(E)=0.730 E(BOND)=661.294 E(ANGL)=186.561 | | E(DIHE)=573.441 E(IMPR)=32.754 E(VDW )=1794.544 E(ELEC)=-27703.102 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=57.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0011 ----------------------- | Etotal =-24391.005 grad(E)=2.027 E(BOND)=666.396 E(ANGL)=190.565 | | E(DIHE)=573.690 E(IMPR)=33.685 E(VDW )=1792.483 E(ELEC)=-27708.386 | | E(HARM)=0.080 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=58.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24396.676 grad(E)=0.581 E(BOND)=660.681 E(ANGL)=187.611 | | E(DIHE)=573.525 E(IMPR)=33.076 E(VDW )=1793.798 E(ELEC)=-27704.968 | | E(HARM)=0.010 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=57.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24398.384 grad(E)=0.412 E(BOND)=660.828 E(ANGL)=188.551 | | E(DIHE)=573.611 E(IMPR)=33.601 E(VDW )=1793.159 E(ELEC)=-27707.635 | | E(HARM)=0.034 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=57.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24399.057 grad(E)=0.567 E(BOND)=661.652 E(ANGL)=189.974 | | E(DIHE)=573.714 E(IMPR)=34.217 E(VDW )=1792.449 E(ELEC)=-27710.695 | | E(HARM)=0.087 E(CDIH)=1.824 E(NCS )=0.000 E(NOE )=57.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24401.560 grad(E)=0.648 E(BOND)=662.261 E(ANGL)=192.517 | | E(DIHE)=573.964 E(IMPR)=35.795 E(VDW )=1790.441 E(ELEC)=-27716.001 | | E(HARM)=0.262 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=57.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24401.583 grad(E)=0.715 E(BOND)=662.470 E(ANGL)=192.849 | | E(DIHE)=573.991 E(IMPR)=35.969 E(VDW )=1790.233 E(ELEC)=-27716.571 | | E(HARM)=0.288 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=57.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24404.574 grad(E)=0.545 E(BOND)=661.361 E(ANGL)=197.277 | | E(DIHE)=574.370 E(IMPR)=38.024 E(VDW )=1787.105 E(ELEC)=-27722.994 | | E(HARM)=0.664 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=57.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-24404.677 grad(E)=0.645 E(BOND)=661.409 E(ANGL)=198.410 | | E(DIHE)=574.457 E(IMPR)=38.495 E(VDW )=1786.432 E(ELEC)=-27724.431 | | E(HARM)=0.775 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=57.369 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24407.359 grad(E)=0.617 E(BOND)=660.561 E(ANGL)=203.090 | | E(DIHE)=574.739 E(IMPR)=40.464 E(VDW )=1783.754 E(ELEC)=-27730.458 | | E(HARM)=1.378 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=57.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24407.372 grad(E)=0.661 E(BOND)=660.609 E(ANGL)=203.481 | | E(DIHE)=574.761 E(IMPR)=40.615 E(VDW )=1783.559 E(ELEC)=-27730.914 | | E(HARM)=1.433 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=57.297 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24409.731 grad(E)=0.709 E(BOND)=659.964 E(ANGL)=206.348 | | E(DIHE)=575.216 E(IMPR)=42.648 E(VDW )=1781.579 E(ELEC)=-27736.436 | | E(HARM)=2.324 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=56.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24409.771 grad(E)=0.625 E(BOND)=659.856 E(ANGL)=205.965 | | E(DIHE)=575.163 E(IMPR)=42.412 E(VDW )=1781.794 E(ELEC)=-27735.806 | | E(HARM)=2.209 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=56.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24412.270 grad(E)=0.566 E(BOND)=659.805 E(ANGL)=207.771 | | E(DIHE)=575.445 E(IMPR)=43.715 E(VDW )=1780.811 E(ELEC)=-27741.040 | | E(HARM)=3.042 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=56.595 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24412.361 grad(E)=0.669 E(BOND)=660.045 E(ANGL)=208.294 | | E(DIHE)=575.511 E(IMPR)=44.019 E(VDW )=1780.603 E(ELEC)=-27742.237 | | E(HARM)=3.258 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=56.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24414.941 grad(E)=0.640 E(BOND)=660.354 E(ANGL)=209.682 | | E(DIHE)=575.841 E(IMPR)=45.281 E(VDW )=1780.389 E(ELEC)=-27749.204 | | E(HARM)=4.486 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=56.446 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24414.942 grad(E)=0.628 E(BOND)=660.319 E(ANGL)=209.646 | | E(DIHE)=575.835 E(IMPR)=45.257 E(VDW )=1780.391 E(ELEC)=-27749.075 | | E(HARM)=4.461 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=56.448 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24417.492 grad(E)=0.607 E(BOND)=661.250 E(ANGL)=209.831 | | E(DIHE)=576.200 E(IMPR)=46.000 E(VDW )=1780.584 E(ELEC)=-27755.232 | | E(HARM)=5.669 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=56.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24417.535 grad(E)=0.690 E(BOND)=661.601 E(ANGL)=209.925 | | E(DIHE)=576.255 E(IMPR)=46.114 E(VDW )=1780.624 E(ELEC)=-27756.151 | | E(HARM)=5.867 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=56.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24420.348 grad(E)=0.590 E(BOND)=662.531 E(ANGL)=209.787 | | E(DIHE)=576.689 E(IMPR)=46.569 E(VDW )=1781.132 E(ELEC)=-27762.503 | | E(HARM)=7.454 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=56.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24420.368 grad(E)=0.638 E(BOND)=662.746 E(ANGL)=209.820 | | E(DIHE)=576.729 E(IMPR)=46.614 E(VDW )=1781.186 E(ELEC)=-27763.081 | | E(HARM)=7.612 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=56.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24423.362 grad(E)=0.581 E(BOND)=661.599 E(ANGL)=210.265 | | E(DIHE)=577.100 E(IMPR)=46.743 E(VDW )=1781.142 E(ELEC)=-27767.521 | | E(HARM)=9.254 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=56.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24423.535 grad(E)=0.733 E(BOND)=661.699 E(ANGL)=210.545 | | E(DIHE)=577.216 E(IMPR)=46.791 E(VDW )=1781.150 E(ELEC)=-27768.876 | | E(HARM)=9.803 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=56.382 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24426.255 grad(E)=0.739 E(BOND)=661.243 E(ANGL)=211.816 | | E(DIHE)=577.870 E(IMPR)=46.889 E(VDW )=1780.111 E(ELEC)=-27774.609 | | E(HARM)=12.282 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=56.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24426.302 grad(E)=0.652 E(BOND)=661.086 E(ANGL)=211.598 | | E(DIHE)=577.792 E(IMPR)=46.873 E(VDW )=1780.221 E(ELEC)=-27773.945 | | E(HARM)=11.974 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=56.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24428.592 grad(E)=0.567 E(BOND)=660.555 E(ANGL)=212.581 | | E(DIHE)=578.246 E(IMPR)=46.978 E(VDW )=1778.673 E(ELEC)=-27777.433 | | E(HARM)=13.823 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=56.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24428.596 grad(E)=0.590 E(BOND)=660.592 E(ANGL)=212.645 | | E(DIHE)=578.267 E(IMPR)=46.984 E(VDW )=1778.606 E(ELEC)=-27777.590 | | E(HARM)=13.911 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=56.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24430.413 grad(E)=0.485 E(BOND)=659.359 E(ANGL)=214.189 | | E(DIHE)=578.619 E(IMPR)=47.153 E(VDW )=1776.713 E(ELEC)=-27780.100 | | E(HARM)=15.567 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=56.333 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-24430.417 grad(E)=0.462 E(BOND)=659.365 E(ANGL)=214.100 | | E(DIHE)=578.603 E(IMPR)=47.144 E(VDW )=1776.796 E(ELEC)=-27779.986 | | E(HARM)=15.489 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=56.327 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24431.473 grad(E)=0.457 E(BOND)=659.430 E(ANGL)=215.138 | | E(DIHE)=578.831 E(IMPR)=47.298 E(VDW )=1775.404 E(ELEC)=-27782.010 | | E(HARM)=16.402 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=56.295 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24431.475 grad(E)=0.438 E(BOND)=659.398 E(ANGL)=215.088 | | E(DIHE)=578.821 E(IMPR)=47.291 E(VDW )=1775.460 E(ELEC)=-27781.928 | | E(HARM)=16.364 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=56.296 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24432.621 grad(E)=0.339 E(BOND)=659.701 E(ANGL)=216.191 | | E(DIHE)=578.967 E(IMPR)=47.491 E(VDW )=1774.193 E(ELEC)=-27784.243 | | E(HARM)=17.100 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=56.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24432.668 grad(E)=0.409 E(BOND)=659.910 E(ANGL)=216.518 | | E(DIHE)=579.003 E(IMPR)=47.543 E(VDW )=1773.890 E(ELEC)=-27784.809 | | E(HARM)=17.287 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=56.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24433.464 grad(E)=0.509 E(BOND)=659.974 E(ANGL)=217.896 | | E(DIHE)=579.086 E(IMPR)=47.784 E(VDW )=1772.706 E(ELEC)=-27786.888 | | E(HARM)=18.035 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=56.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-24433.503 grad(E)=0.417 E(BOND)=659.849 E(ANGL)=217.617 | | E(DIHE)=579.071 E(IMPR)=47.739 E(VDW )=1772.913 E(ELEC)=-27786.518 | | E(HARM)=17.897 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=56.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24434.530 grad(E)=0.335 E(BOND)=659.341 E(ANGL)=218.105 | | E(DIHE)=579.179 E(IMPR)=48.026 E(VDW )=1772.141 E(ELEC)=-27787.810 | | E(HARM)=18.440 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=56.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-24434.582 grad(E)=0.404 E(BOND)=659.324 E(ANGL)=218.295 | | E(DIHE)=579.209 E(IMPR)=48.109 E(VDW )=1771.937 E(ELEC)=-27788.165 | | E(HARM)=18.597 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=56.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24435.305 grad(E)=0.475 E(BOND)=659.878 E(ANGL)=218.382 | | E(DIHE)=579.287 E(IMPR)=48.494 E(VDW )=1770.984 E(ELEC)=-27789.601 | | E(HARM)=19.211 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=56.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-24435.371 grad(E)=0.366 E(BOND)=659.615 E(ANGL)=218.319 | | E(DIHE)=579.269 E(IMPR)=48.405 E(VDW )=1771.190 E(ELEC)=-27789.281 | | E(HARM)=19.068 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=56.246 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-24436.090 grad(E)=0.307 E(BOND)=659.897 E(ANGL)=217.519 | | E(DIHE)=579.339 E(IMPR)=48.704 E(VDW )=1770.772 E(ELEC)=-27789.824 | | E(HARM)=19.414 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=56.270 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90283 -37.28679 6.75463 velocity [A/ps] : -0.01586 -0.02199 -0.01727 ang. mom. [amu A/ps] : 11418.50538 -43767.20403 11128.24536 kin. ener. [Kcal/mol] : 0.36524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90283 -37.28679 6.75463 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22674.127 E(kin)=1781.378 temperature=101.052 | | Etotal =-24455.505 grad(E)=0.344 E(BOND)=659.897 E(ANGL)=217.519 | | E(DIHE)=579.339 E(IMPR)=48.704 E(VDW )=1770.772 E(ELEC)=-27789.824 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=56.270 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 788346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20598.751 E(kin)=1456.166 temperature=82.604 | | Etotal =-22054.917 grad(E)=16.555 E(BOND)=1338.350 E(ANGL)=666.693 | | E(DIHE)=601.654 E(IMPR)=70.686 E(VDW )=1762.635 E(ELEC)=-27001.262 | | E(HARM)=446.910 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=54.864 | | 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)=-21477.009 E(kin)=1423.165 temperature=80.731 | | Etotal =-22900.174 grad(E)=12.879 E(BOND)=1011.646 E(ANGL)=523.225 | | E(DIHE)=589.127 E(IMPR)=61.168 E(VDW )=1824.707 E(ELEC)=-27342.607 | | E(HARM)=369.306 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=58.690 | | 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)=666.824 E(kin)=178.591 temperature=10.131 | | Etotal =587.764 grad(E)=2.503 E(BOND)=117.511 E(ANGL)=108.962 | | E(DIHE)=6.416 E(IMPR)=7.323 E(VDW )=54.078 E(ELEC)=309.090 | | E(HARM)=155.918 E(CDIH)=1.028 E(NCS )=0.000 E(NOE )=2.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20936.891 E(kin)=1799.721 temperature=102.092 | | Etotal =-22736.612 grad(E)=15.199 E(BOND)=987.338 E(ANGL)=615.452 | | E(DIHE)=610.831 E(IMPR)=70.721 E(VDW )=1850.293 E(ELEC)=-27331.270 | | E(HARM)=395.400 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=61.501 | | 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)=-20703.585 E(kin)=1831.743 temperature=103.909 | | Etotal =-22535.328 grad(E)=14.647 E(BOND)=1081.152 E(ANGL)=608.324 | | E(DIHE)=610.485 E(IMPR)=75.193 E(VDW )=1823.728 E(ELEC)=-27225.171 | | E(HARM)=428.751 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=57.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.312 E(kin)=154.271 temperature=8.751 | | Etotal =223.591 grad(E)=1.831 E(BOND)=102.413 E(ANGL)=79.254 | | E(DIHE)=3.849 E(IMPR)=2.958 E(VDW )=23.039 E(ELEC)=151.360 | | E(HARM)=27.787 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=1.555 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21090.297 E(kin)=1627.454 temperature=92.320 | | Etotal =-22717.751 grad(E)=13.763 E(BOND)=1046.399 E(ANGL)=565.775 | | E(DIHE)=599.806 E(IMPR)=68.181 E(VDW )=1824.218 E(ELEC)=-27283.889 | | E(HARM)=399.028 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=58.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=619.499 E(kin)=263.782 temperature=14.964 | | Etotal =480.633 grad(E)=2.365 E(BOND)=115.570 E(ANGL)=104.343 | | E(DIHE)=11.918 E(IMPR)=8.965 E(VDW )=41.568 E(ELEC)=250.342 | | E(HARM)=115.865 E(CDIH)=0.889 E(NCS )=0.000 E(NOE )=2.374 | | 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 788279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20826.362 E(kin)=1790.767 temperature=101.584 | | Etotal =-22617.129 grad(E)=14.180 E(BOND)=1015.161 E(ANGL)=568.279 | | E(DIHE)=606.490 E(IMPR)=68.594 E(VDW )=1815.382 E(ELEC)=-27165.043 | | E(HARM)=402.846 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=65.036 | | 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)=-20872.651 E(kin)=1744.598 temperature=98.965 | | Etotal =-22617.248 grad(E)=14.303 E(BOND)=1067.485 E(ANGL)=590.840 | | E(DIHE)=609.861 E(IMPR)=67.036 E(VDW )=1839.673 E(ELEC)=-27270.757 | | E(HARM)=412.622 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=61.405 | | 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)=50.895 E(kin)=108.558 temperature=6.158 | | Etotal =111.528 grad(E)=1.346 E(BOND)=90.286 E(ANGL)=49.749 | | E(DIHE)=1.696 E(IMPR)=1.755 E(VDW )=13.835 E(ELEC)=46.368 | | E(HARM)=15.183 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=2.824 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21017.748 E(kin)=1666.502 temperature=94.535 | | Etotal =-22684.250 grad(E)=13.943 E(BOND)=1053.427 E(ANGL)=574.130 | | E(DIHE)=603.158 E(IMPR)=67.799 E(VDW )=1829.369 E(ELEC)=-27279.512 | | E(HARM)=403.560 E(CDIH)=4.473 E(NCS )=0.000 E(NOE )=59.346 | | 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 150 steps ----------------------- | E(kin)+E(total)=516.955 E(kin)=231.009 temperature=13.104 | | Etotal =400.495 grad(E)=2.097 E(BOND)=108.260 E(ANGL)=90.681 | | E(DIHE)=10.868 E(IMPR)=7.409 E(VDW )=35.620 E(ELEC)=206.242 | | E(HARM)=95.224 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=2.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20925.347 E(kin)=1769.215 temperature=100.362 | | Etotal =-22694.563 grad(E)=14.101 E(BOND)=1028.546 E(ANGL)=556.789 | | E(DIHE)=599.394 E(IMPR)=66.485 E(VDW )=1824.524 E(ELEC)=-27237.593 | | E(HARM)=401.847 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=60.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20878.479 E(kin)=1780.446 temperature=100.999 | | Etotal =-22658.925 grad(E)=14.309 E(BOND)=1047.783 E(ANGL)=584.311 | | E(DIHE)=603.099 E(IMPR)=69.194 E(VDW )=1840.094 E(ELEC)=-27280.235 | | E(HARM)=407.253 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=63.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.054 E(kin)=72.567 temperature=4.117 | | Etotal =69.850 grad(E)=0.677 E(BOND)=75.460 E(ANGL)=24.859 | | E(DIHE)=2.502 E(IMPR)=1.302 E(VDW )=19.921 E(ELEC)=55.303 | | E(HARM)=7.167 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=1.788 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20982.931 E(kin)=1694.988 temperature=96.151 | | Etotal =-22677.919 grad(E)=14.035 E(BOND)=1052.016 E(ANGL)=576.675 | | E(DIHE)=603.143 E(IMPR)=68.148 E(VDW )=1832.051 E(ELEC)=-27279.693 | | E(HARM)=404.483 E(CDIH)=4.821 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=451.887 E(kin)=209.224 temperature=11.869 | | Etotal =348.765 grad(E)=1.854 E(BOND)=101.092 E(ANGL)=79.631 | | E(DIHE)=9.495 E(IMPR)=6.478 E(VDW )=32.747 E(ELEC)=180.739 | | E(HARM)=82.560 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=3.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90239 -37.28766 6.75317 velocity [A/ps] : -0.01962 -0.01405 -0.01173 ang. mom. [amu A/ps] : 131922.83558 84329.02154 20028.84733 kin. ener. [Kcal/mol] : 0.25439 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90239 -37.28766 6.75317 velocity [A/ps] : -0.00763 -0.01753 0.01473 ang. mom. [amu A/ps] : -77174.08570 3294.05582 42393.50631 kin. ener. [Kcal/mol] : 0.20583 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90239 -37.28766 6.75317 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19565.019 E(kin)=3531.391 temperature=200.324 | | Etotal =-23096.410 grad(E)=13.722 E(BOND)=1028.546 E(ANGL)=556.789 | | E(DIHE)=599.394 E(IMPR)=66.485 E(VDW )=1824.524 E(ELEC)=-27237.593 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=60.429 | | 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 787942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16951.876 E(kin)=3260.555 temperature=184.961 | | Etotal =-20212.431 grad(E)=22.810 E(BOND)=1800.158 E(ANGL)=1030.188 | | E(DIHE)=617.672 E(IMPR)=88.469 E(VDW )=1794.238 E(ELEC)=-26443.015 | | E(HARM)=815.371 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=77.438 | | 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)=-18024.157 E(kin)=3095.174 temperature=175.579 | | Etotal =-21119.331 grad(E)=20.211 E(BOND)=1503.596 E(ANGL)=898.003 | | E(DIHE)=608.783 E(IMPR)=76.091 E(VDW )=1865.664 E(ELEC)=-26837.289 | | E(HARM)=692.911 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=66.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=847.449 E(kin)=218.740 temperature=12.408 | | Etotal =726.432 grad(E)=1.791 E(BOND)=135.790 E(ANGL)=110.888 | | E(DIHE)=4.912 E(IMPR)=6.626 E(VDW )=55.781 E(ELEC)=309.751 | | E(HARM)=274.114 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17218.824 E(kin)=3615.497 temperature=205.095 | | Etotal =-20834.321 grad(E)=21.946 E(BOND)=1543.967 E(ANGL)=1028.266 | | E(DIHE)=621.108 E(IMPR)=84.630 E(VDW )=1890.224 E(ELEC)=-26820.641 | | E(HARM)=758.828 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=53.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17011.052 E(kin)=3580.039 temperature=203.084 | | Etotal =-20591.091 grad(E)=21.847 E(BOND)=1634.057 E(ANGL)=1018.141 | | E(DIHE)=621.979 E(IMPR)=89.832 E(VDW )=1839.364 E(ELEC)=-26647.406 | | E(HARM)=778.081 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=67.755 | | 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)=121.924 E(kin)=128.248 temperature=7.275 | | Etotal =188.786 grad(E)=0.983 E(BOND)=100.147 E(ANGL)=63.539 | | E(DIHE)=1.249 E(IMPR)=1.781 E(VDW )=47.771 E(ELEC)=169.734 | | E(HARM)=13.275 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=6.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17517.605 E(kin)=3337.606 temperature=189.332 | | Etotal =-20855.211 grad(E)=21.029 E(BOND)=1568.826 E(ANGL)=958.072 | | E(DIHE)=615.381 E(IMPR)=82.961 E(VDW )=1852.514 E(ELEC)=-26742.348 | | E(HARM)=735.496 E(CDIH)=6.652 E(NCS )=0.000 E(NOE )=67.235 | | 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)=789.375 E(kin)=301.531 temperature=17.105 | | Etotal =592.816 grad(E)=1.660 E(BOND)=135.975 E(ANGL)=108.513 | | E(DIHE)=7.508 E(IMPR)=8.411 E(VDW )=53.570 E(ELEC)=267.192 | | E(HARM)=198.673 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=5.528 | | 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 787717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17111.340 E(kin)=3466.885 temperature=196.665 | | Etotal =-20578.225 grad(E)=21.778 E(BOND)=1619.034 E(ANGL)=987.679 | | E(DIHE)=621.513 E(IMPR)=84.383 E(VDW )=1876.627 E(ELEC)=-26640.253 | | E(HARM)=794.876 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=66.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17190.821 E(kin)=3503.564 temperature=198.746 | | Etotal =-20694.386 grad(E)=21.551 E(BOND)=1614.017 E(ANGL)=990.647 | | E(DIHE)=622.857 E(IMPR)=81.217 E(VDW )=1878.070 E(ELEC)=-26738.085 | | E(HARM)=786.774 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=63.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.034 E(kin)=97.643 temperature=5.539 | | Etotal =109.478 grad(E)=0.895 E(BOND)=90.231 E(ANGL)=49.309 | | E(DIHE)=1.912 E(IMPR)=2.272 E(VDW )=17.450 E(ELEC)=56.607 | | E(HARM)=15.342 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=6.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17408.677 E(kin)=3392.925 temperature=192.470 | | Etotal =-20801.602 grad(E)=21.203 E(BOND)=1583.890 E(ANGL)=968.930 | | E(DIHE)=617.873 E(IMPR)=82.380 E(VDW )=1861.033 E(ELEC)=-26740.927 | | E(HARM)=752.589 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=65.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=663.232 E(kin)=264.409 temperature=14.999 | | Etotal =493.994 grad(E)=1.471 E(BOND)=124.474 E(ANGL)=94.320 | | E(DIHE)=7.157 E(IMPR)=7.040 E(VDW )=46.473 E(ELEC)=220.605 | | E(HARM)=164.246 E(CDIH)=1.951 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 | ------------------------------------------------------------------------------- NBONDS: found 788014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17281.748 E(kin)=3737.106 temperature=211.994 | | Etotal =-21018.854 grad(E)=20.264 E(BOND)=1459.604 E(ANGL)=911.492 | | E(DIHE)=609.272 E(IMPR)=76.708 E(VDW )=1855.389 E(ELEC)=-26760.053 | | E(HARM)=746.314 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=72.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17152.899 E(kin)=3560.934 temperature=202.000 | | Etotal =-20713.832 grad(E)=21.578 E(BOND)=1597.786 E(ANGL)=991.838 | | E(DIHE)=615.606 E(IMPR)=83.468 E(VDW )=1890.437 E(ELEC)=-26739.482 | | E(HARM)=772.292 E(CDIH)=7.052 E(NCS )=0.000 E(NOE )=67.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.044 E(kin)=80.323 temperature=4.556 | | Etotal =109.533 grad(E)=0.715 E(BOND)=74.802 E(ANGL)=39.089 | | E(DIHE)=3.208 E(IMPR)=2.697 E(VDW )=15.271 E(ELEC)=71.624 | | E(HARM)=15.678 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=3.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17344.732 E(kin)=3434.927 temperature=194.852 | | Etotal =-20779.660 grad(E)=21.297 E(BOND)=1587.364 E(ANGL)=974.657 | | E(DIHE)=617.306 E(IMPR)=82.652 E(VDW )=1868.384 E(ELEC)=-26740.566 | | E(HARM)=757.514 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=66.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=585.604 E(kin)=243.597 temperature=13.818 | | Etotal =432.974 grad(E)=1.334 E(BOND)=114.260 E(ANGL)=84.573 | | E(DIHE)=6.477 E(IMPR)=6.262 E(VDW )=42.898 E(ELEC)=194.378 | | E(HARM)=142.712 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=5.516 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.89982 -37.28471 6.75448 velocity [A/ps] : -0.01763 -0.00271 -0.03556 ang. mom. [amu A/ps] : 62292.24957 94735.01026-174919.17101 kin. ener. [Kcal/mol] : 0.55932 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.89982 -37.28471 6.75448 velocity [A/ps] : -0.03886 0.03543 -0.01018 ang. mom. [amu A/ps] : -7375.11603 19084.60347 233180.05049 kin. ener. [Kcal/mol] : 1.01382 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.89982 -37.28471 6.75448 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16475.768 E(kin)=5289.400 temperature=300.050 | | Etotal =-21765.168 grad(E)=19.793 E(BOND)=1459.604 E(ANGL)=911.492 | | E(DIHE)=609.272 E(IMPR)=76.708 E(VDW )=1855.389 E(ELEC)=-26760.053 | | E(HARM)=0.000 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=72.887 | | 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 787950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13187.681 E(kin)=5060.329 temperature=287.056 | | Etotal =-18248.011 grad(E)=27.836 E(BOND)=2365.757 E(ANGL)=1421.747 | | E(DIHE)=631.590 E(IMPR)=100.824 E(VDW )=1808.362 E(ELEC)=-25868.832 | | E(HARM)=1219.341 E(CDIH)=9.274 E(NCS )=0.000 E(NOE )=63.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14571.065 E(kin)=4747.315 temperature=269.300 | | Etotal =-19318.380 grad(E)=25.490 E(BOND)=2013.687 E(ANGL)=1299.937 | | E(DIHE)=617.572 E(IMPR)=89.366 E(VDW )=1892.959 E(ELEC)=-26325.627 | | E(HARM)=1014.467 E(CDIH)=8.423 E(NCS )=0.000 E(NOE )=70.836 | | 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)=1076.712 E(kin)=254.412 temperature=14.432 | | Etotal =937.598 grad(E)=1.735 E(BOND)=161.012 E(ANGL)=141.344 | | E(DIHE)=6.464 E(IMPR)=8.472 E(VDW )=83.878 E(ELEC)=355.121 | | E(HARM)=413.735 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13429.183 E(kin)=5290.445 temperature=300.110 | | Etotal =-18719.629 grad(E)=27.890 E(BOND)=2171.185 E(ANGL)=1502.615 | | E(DIHE)=634.943 E(IMPR)=97.204 E(VDW )=1907.274 E(ELEC)=-26215.910 | | E(HARM)=1112.747 E(CDIH)=9.942 E(NCS )=0.000 E(NOE )=60.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13218.760 E(kin)=5336.341 temperature=302.713 | | Etotal =-18555.101 grad(E)=27.248 E(BOND)=2189.625 E(ANGL)=1454.094 | | E(DIHE)=637.143 E(IMPR)=107.501 E(VDW )=1845.083 E(ELEC)=-26018.640 | | E(HARM)=1150.270 E(CDIH)=10.032 E(NCS )=0.000 E(NOE )=69.790 | | 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)=117.741 E(kin)=126.236 temperature=7.161 | | Etotal =188.060 grad(E)=0.959 E(BOND)=96.227 E(ANGL)=73.811 | | E(DIHE)=2.579 E(IMPR)=5.337 E(VDW )=25.546 E(ELEC)=132.291 | | E(HARM)=28.717 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=7.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13894.912 E(kin)=5041.828 temperature=286.006 | | Etotal =-18936.740 grad(E)=26.369 E(BOND)=2101.656 E(ANGL)=1377.016 | | E(DIHE)=627.358 E(IMPR)=98.433 E(VDW )=1869.021 E(ELEC)=-26172.133 | | E(HARM)=1082.369 E(CDIH)=9.228 E(NCS )=0.000 E(NOE )=70.313 | | 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)=1021.650 E(kin)=356.467 temperature=20.221 | | Etotal =776.452 grad(E)=1.655 E(BOND)=159.157 E(ANGL)=136.581 | | E(DIHE)=10.953 E(IMPR)=11.504 E(VDW )=66.461 E(ELEC)=308.814 | | E(HARM)=301.017 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=6.116 | | 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 787076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13345.131 E(kin)=5242.638 temperature=297.398 | | Etotal =-18587.769 grad(E)=27.364 E(BOND)=2193.137 E(ANGL)=1412.088 | | E(DIHE)=643.174 E(IMPR)=96.802 E(VDW )=1894.787 E(ELEC)=-26089.698 | | E(HARM)=1173.206 E(CDIH)=12.562 E(NCS )=0.000 E(NOE )=76.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13416.033 E(kin)=5272.237 temperature=299.077 | | Etotal =-18688.270 grad(E)=26.962 E(BOND)=2157.940 E(ANGL)=1423.257 | | E(DIHE)=641.730 E(IMPR)=95.382 E(VDW )=1876.896 E(ELEC)=-26110.938 | | E(HARM)=1145.503 E(CDIH)=12.300 E(NCS )=0.000 E(NOE )=69.659 | | 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)=44.738 E(kin)=96.520 temperature=5.475 | | Etotal =109.455 grad(E)=0.898 E(BOND)=88.147 E(ANGL)=66.495 | | E(DIHE)=3.009 E(IMPR)=1.066 E(VDW )=29.401 E(ELEC)=73.397 | | E(HARM)=45.042 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=3.482 | | 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)=-13735.286 E(kin)=5118.631 temperature=290.363 | | Etotal =-18853.917 grad(E)=26.567 E(BOND)=2120.417 E(ANGL)=1392.429 | | E(DIHE)=632.148 E(IMPR)=97.416 E(VDW )=1871.646 E(ELEC)=-26151.735 | | E(HARM)=1103.413 E(CDIH)=10.252 E(NCS )=0.000 E(NOE )=70.095 | | 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 150 steps ----------------------- | E(kin)+E(total)=864.566 E(kin)=315.619 temperature=17.904 | | Etotal =647.789 grad(E)=1.474 E(BOND)=142.061 E(ANGL)=119.938 | | E(DIHE)=11.353 E(IMPR)=9.523 E(VDW )=56.979 E(ELEC)=257.304 | | E(HARM)=248.937 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=5.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13528.681 E(kin)=5596.467 temperature=317.469 | | Etotal =-19125.148 grad(E)=24.992 E(BOND)=1943.159 E(ANGL)=1296.166 | | E(DIHE)=632.916 E(IMPR)=95.370 E(VDW )=1951.825 E(ELEC)=-26200.792 | | E(HARM)=1076.004 E(CDIH)=10.668 E(NCS )=0.000 E(NOE )=69.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13396.596 E(kin)=5326.105 temperature=302.133 | | Etotal =-18722.701 grad(E)=26.891 E(BOND)=2152.108 E(ANGL)=1414.141 | | E(DIHE)=638.648 E(IMPR)=99.916 E(VDW )=1892.402 E(ELEC)=-26143.477 | | E(HARM)=1138.881 E(CDIH)=10.552 E(NCS )=0.000 E(NOE )=74.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.756 E(kin)=90.096 temperature=5.111 | | Etotal =124.581 grad(E)=0.814 E(BOND)=83.856 E(ANGL)=64.605 | | E(DIHE)=2.292 E(IMPR)=2.699 E(VDW )=19.136 E(ELEC)=87.660 | | E(HARM)=20.044 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=7.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13650.613 E(kin)=5170.499 temperature=293.306 | | Etotal =-18821.113 grad(E)=26.648 E(BOND)=2128.340 E(ANGL)=1397.857 | | E(DIHE)=633.773 E(IMPR)=98.041 E(VDW )=1876.835 E(ELEC)=-26149.670 | | E(HARM)=1112.280 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=71.103 | | 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 200 steps ----------------------- | E(kin)+E(total)=763.629 E(kin)=291.224 temperature=16.520 | | Etotal =567.302 grad(E)=1.347 E(BOND)=130.699 E(ANGL)=109.182 | | E(DIHE)=10.291 E(IMPR)=8.426 E(VDW )=51.062 E(ELEC)=227.129 | | E(HARM)=216.364 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=6.240 | | 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] : 25.90255 -37.28651 6.75380 velocity [A/ps] : 0.04825 -0.00184 0.01523 ang. mom. [amu A/ps] : -59077.50999 -23934.34658-187427.14008 kin. ener. [Kcal/mol] : 0.90573 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90255 -37.28651 6.75380 velocity [A/ps] : -0.00160 -0.00409 -0.02234 ang. mom. [amu A/ps] : -51287.55428 -94051.92860-116251.66382 kin. ener. [Kcal/mol] : 0.18323 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90255 -37.28651 6.75380 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13149.191 E(kin)=7051.961 temperature=400.035 | | Etotal =-20201.152 grad(E)=24.521 E(BOND)=1943.159 E(ANGL)=1296.166 | | E(DIHE)=632.916 E(IMPR)=95.370 E(VDW )=1951.825 E(ELEC)=-26200.792 | | E(HARM)=0.000 E(CDIH)=10.668 E(NCS )=0.000 E(NOE )=69.537 | | 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 787776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9382.468 E(kin)=6793.987 temperature=385.401 | | Etotal =-16176.455 grad(E)=32.608 E(BOND)=2917.541 E(ANGL)=1891.566 | | E(DIHE)=643.646 E(IMPR)=120.122 E(VDW )=1799.116 E(ELEC)=-25268.134 | | E(HARM)=1626.661 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=81.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10950.990 E(kin)=6432.350 temperature=364.886 | | Etotal =-17383.339 grad(E)=30.091 E(BOND)=2541.301 E(ANGL)=1710.055 | | E(DIHE)=639.895 E(IMPR)=106.533 E(VDW )=1942.053 E(ELEC)=-25760.571 | | E(HARM)=1349.846 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=74.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1263.442 E(kin)=312.626 temperature=17.734 | | Etotal =1102.722 grad(E)=1.757 E(BOND)=179.782 E(ANGL)=160.215 | | E(DIHE)=3.953 E(IMPR)=8.734 E(VDW )=93.513 E(ELEC)=375.374 | | E(HARM)=551.293 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=5.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9638.241 E(kin)=7084.968 temperature=401.907 | | Etotal =-16723.208 grad(E)=32.336 E(BOND)=2745.940 E(ANGL)=1905.362 | | E(DIHE)=644.411 E(IMPR)=108.812 E(VDW )=1973.746 E(ELEC)=-25659.324 | | E(HARM)=1464.214 E(CDIH)=13.699 E(NCS )=0.000 E(NOE )=79.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9398.680 E(kin)=7100.662 temperature=402.797 | | Etotal =-16499.342 grad(E)=31.953 E(BOND)=2771.887 E(ANGL)=1885.315 | | E(DIHE)=645.142 E(IMPR)=120.651 E(VDW )=1849.630 E(ELEC)=-25374.540 | | E(HARM)=1518.511 E(CDIH)=10.568 E(NCS )=0.000 E(NOE )=73.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.156 E(kin)=128.415 temperature=7.285 | | Etotal =196.306 grad(E)=0.793 E(BOND)=111.636 E(ANGL)=86.422 | | E(DIHE)=2.623 E(IMPR)=4.551 E(VDW )=68.439 E(ELEC)=167.871 | | E(HARM)=54.604 E(CDIH)=2.342 E(NCS )=0.000 E(NOE )=5.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10174.835 E(kin)=6766.506 temperature=383.842 | | Etotal =-16941.341 grad(E)=31.022 E(BOND)=2656.594 E(ANGL)=1797.685 | | E(DIHE)=642.518 E(IMPR)=113.592 E(VDW )=1895.841 E(ELEC)=-25567.555 | | E(HARM)=1434.178 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=73.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1186.448 E(kin)=410.820 temperature=23.304 | | Etotal =906.989 grad(E)=1.651 E(BOND)=188.904 E(ANGL)=155.717 | | E(DIHE)=4.258 E(IMPR)=9.916 E(VDW )=94.074 E(ELEC)=348.996 | | E(HARM)=400.706 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9649.997 E(kin)=6949.925 temperature=394.247 | | Etotal =-16599.923 grad(E)=31.565 E(BOND)=2727.395 E(ANGL)=1835.697 | | E(DIHE)=653.105 E(IMPR)=100.901 E(VDW )=1990.334 E(ELEC)=-25483.751 | | E(HARM)=1496.035 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=71.173 | | 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)=-9692.002 E(kin)=7048.561 temperature=399.842 | | Etotal =-16740.563 grad(E)=31.595 E(BOND)=2730.639 E(ANGL)=1833.485 | | E(DIHE)=646.406 E(IMPR)=104.808 E(VDW )=1951.434 E(ELEC)=-25573.485 | | E(HARM)=1481.101 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=74.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.351 E(kin)=104.882 temperature=5.950 | | Etotal =106.666 grad(E)=0.744 E(BOND)=104.921 E(ANGL)=64.929 | | E(DIHE)=2.606 E(IMPR)=1.983 E(VDW )=24.012 E(ELEC)=78.559 | | E(HARM)=31.739 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=4.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10013.890 E(kin)=6860.524 temperature=389.175 | | Etotal =-16874.415 grad(E)=31.213 E(BOND)=2681.276 E(ANGL)=1809.619 | | E(DIHE)=643.814 E(IMPR)=110.664 E(VDW )=1914.372 E(ELEC)=-25569.532 | | E(HARM)=1449.819 E(CDIH)=11.598 E(NCS )=0.000 E(NOE )=73.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=995.202 E(kin)=365.870 temperature=20.755 | | Etotal =749.113 grad(E)=1.440 E(BOND)=169.344 E(ANGL)=133.624 | | E(DIHE)=4.209 E(IMPR)=9.166 E(VDW )=82.334 E(ELEC)=288.555 | | E(HARM)=328.433 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=5.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9729.193 E(kin)=7366.284 temperature=417.865 | | Etotal =-17095.477 grad(E)=30.578 E(BOND)=2548.515 E(ANGL)=1697.900 | | E(DIHE)=647.307 E(IMPR)=110.177 E(VDW )=1944.920 E(ELEC)=-25597.681 | | E(HARM)=1449.246 E(CDIH)=16.960 E(NCS )=0.000 E(NOE )=87.179 | | 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)=-9606.239 E(kin)=7075.180 temperature=401.352 | | Etotal =-16681.419 grad(E)=31.668 E(BOND)=2737.659 E(ANGL)=1820.410 | | E(DIHE)=647.703 E(IMPR)=109.526 E(VDW )=1970.255 E(ELEC)=-25559.035 | | E(HARM)=1501.945 E(CDIH)=13.738 E(NCS )=0.000 E(NOE )=76.380 | | 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)=34.391 E(kin)=104.835 temperature=5.947 | | Etotal =123.001 grad(E)=0.570 E(BOND)=98.634 E(ANGL)=63.462 | | E(DIHE)=4.791 E(IMPR)=5.396 E(VDW )=33.805 E(ELEC)=83.885 | | E(HARM)=17.626 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=5.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9911.978 E(kin)=6914.188 temperature=392.219 | | Etotal =-16826.166 grad(E)=31.327 E(BOND)=2695.371 E(ANGL)=1812.316 | | E(DIHE)=644.786 E(IMPR)=110.379 E(VDW )=1928.343 E(ELEC)=-25566.908 | | E(HARM)=1462.851 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=74.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=879.929 E(kin)=334.340 temperature=18.966 | | Etotal =656.996 grad(E)=1.294 E(BOND)=156.641 E(ANGL)=120.084 | | E(DIHE)=4.675 E(IMPR)=8.398 E(VDW )=77.171 E(ELEC)=253.432 | | E(HARM)=285.462 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=5.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90276 -37.28416 6.75457 velocity [A/ps] : 0.01623 -0.00515 -0.03931 ang. mom. [amu A/ps] : 2982.94518 98669.50443-397456.15713 kin. ener. [Kcal/mol] : 0.64862 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90276 -37.28416 6.75457 velocity [A/ps] : 0.04301 -0.00589 -0.00034 ang. mom. [amu A/ps] :-116797.82981 41364.26363 79503.31794 kin. ener. [Kcal/mol] : 0.66610 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90276 -37.28416 6.75457 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9742.483 E(kin)=8802.240 temperature=499.322 | | Etotal =-18544.723 grad(E)=30.012 E(BOND)=2548.515 E(ANGL)=1697.900 | | E(DIHE)=647.307 E(IMPR)=110.177 E(VDW )=1944.920 E(ELEC)=-25597.681 | | E(HARM)=0.000 E(CDIH)=16.960 E(NCS )=0.000 E(NOE )=87.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5474.903 E(kin)=8539.577 temperature=484.422 | | Etotal =-14014.480 grad(E)=36.445 E(BOND)=3480.737 E(ANGL)=2355.813 | | E(DIHE)=661.416 E(IMPR)=132.704 E(VDW )=1722.003 E(ELEC)=-24531.870 | | E(HARM)=2078.978 E(CDIH)=13.985 E(NCS )=0.000 E(NOE )=71.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7377.704 E(kin)=8108.588 temperature=459.974 | | Etotal =-15486.292 grad(E)=34.069 E(BOND)=3059.178 E(ANGL)=2105.695 | | E(DIHE)=652.300 E(IMPR)=117.576 E(VDW )=1930.144 E(ELEC)=-25095.420 | | E(HARM)=1645.908 E(CDIH)=16.451 E(NCS )=0.000 E(NOE )=81.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1431.502 E(kin)=316.601 temperature=17.960 | | Etotal =1307.727 grad(E)=1.591 E(BOND)=202.906 E(ANGL)=184.229 | | E(DIHE)=6.750 E(IMPR)=6.112 E(VDW )=167.761 E(ELEC)=448.656 | | E(HARM)=699.207 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=10.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5681.589 E(kin)=8840.543 temperature=501.495 | | Etotal =-14522.132 grad(E)=36.029 E(BOND)=3337.784 E(ANGL)=2375.329 | | E(DIHE)=661.328 E(IMPR)=131.230 E(VDW )=1900.076 E(ELEC)=-24889.437 | | E(HARM)=1856.942 E(CDIH)=16.902 E(NCS )=0.000 E(NOE )=87.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5494.303 E(kin)=8856.003 temperature=502.372 | | Etotal =-14350.307 grad(E)=36.006 E(BOND)=3338.857 E(ANGL)=2328.941 | | E(DIHE)=663.549 E(IMPR)=128.468 E(VDW )=1773.321 E(ELEC)=-24562.143 | | E(HARM)=1881.472 E(CDIH)=14.370 E(NCS )=0.000 E(NOE )=82.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.150 E(kin)=114.546 temperature=6.498 | | Etotal =179.642 grad(E)=0.575 E(BOND)=108.378 E(ANGL)=56.240 | | E(DIHE)=0.752 E(IMPR)=5.363 E(VDW )=61.815 E(ELEC)=131.493 | | E(HARM)=89.029 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=4.708 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6436.004 E(kin)=8482.295 temperature=481.173 | | Etotal =-14918.299 grad(E)=35.037 E(BOND)=3199.017 E(ANGL)=2217.318 | | E(DIHE)=657.925 E(IMPR)=123.022 E(VDW )=1851.733 E(ELEC)=-24828.782 | | E(HARM)=1763.690 E(CDIH)=15.411 E(NCS )=0.000 E(NOE )=82.367 | | 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 100 steps ----------------------- | E(kin)+E(total)=1385.363 E(kin)=443.098 temperature=25.136 | | Etotal =1092.624 grad(E)=1.539 E(BOND)=214.507 E(ANGL)=176.100 | | E(DIHE)=7.396 E(IMPR)=7.920 E(VDW )=148.764 E(ELEC)=424.721 | | E(HARM)=512.133 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=8.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5697.024 E(kin)=8720.863 temperature=494.706 | | Etotal =-14417.887 grad(E)=36.129 E(BOND)=3365.667 E(ANGL)=2345.477 | | E(DIHE)=665.637 E(IMPR)=134.101 E(VDW )=1979.420 E(ELEC)=-24857.517 | | E(HARM)=1846.367 E(CDIH)=24.747 E(NCS )=0.000 E(NOE )=78.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5741.260 E(kin)=8813.488 temperature=499.960 | | Etotal =-14554.748 grad(E)=35.724 E(BOND)=3285.438 E(ANGL)=2274.713 | | E(DIHE)=664.768 E(IMPR)=127.644 E(VDW )=1970.157 E(ELEC)=-24841.294 | | E(HARM)=1861.837 E(CDIH)=18.673 E(NCS )=0.000 E(NOE )=83.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.736 E(kin)=86.901 temperature=4.930 | | Etotal =93.182 grad(E)=0.500 E(BOND)=90.720 E(ANGL)=56.120 | | E(DIHE)=2.122 E(IMPR)=3.156 E(VDW )=61.613 E(ELEC)=69.291 | | E(HARM)=29.853 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=3.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6204.422 E(kin)=8592.693 temperature=487.435 | | Etotal =-14797.115 grad(E)=35.266 E(BOND)=3227.824 E(ANGL)=2236.450 | | E(DIHE)=660.206 E(IMPR)=124.563 E(VDW )=1891.207 E(ELEC)=-24832.952 | | E(HARM)=1796.406 E(CDIH)=16.498 E(NCS )=0.000 E(NOE )=82.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1177.837 E(kin)=397.219 temperature=22.533 | | Etotal =910.027 grad(E)=1.330 E(BOND)=187.293 E(ANGL)=149.853 | | E(DIHE)=6.955 E(IMPR)=7.063 E(VDW )=138.332 E(ELEC)=349.133 | | E(HARM)=421.060 E(CDIH)=5.025 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 787645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5916.145 E(kin)=9080.557 temperature=515.110 | | Etotal =-14996.702 grad(E)=34.553 E(BOND)=3189.911 E(ANGL)=2196.778 | | E(DIHE)=651.441 E(IMPR)=125.990 E(VDW )=1886.604 E(ELEC)=-24922.792 | | E(HARM)=1775.563 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=90.224 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5784.831 E(kin)=8857.942 temperature=502.482 | | Etotal =-14642.773 grad(E)=35.648 E(BOND)=3295.947 E(ANGL)=2263.621 | | E(DIHE)=658.490 E(IMPR)=129.060 E(VDW )=1909.402 E(ELEC)=-24849.817 | | E(HARM)=1850.564 E(CDIH)=18.811 E(NCS )=0.000 E(NOE )=81.150 | | 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)=51.840 E(kin)=83.977 temperature=4.764 | | Etotal =106.446 grad(E)=0.514 E(BOND)=92.990 E(ANGL)=60.084 | | E(DIHE)=5.164 E(IMPR)=4.992 E(VDW )=30.790 E(ELEC)=77.088 | | E(HARM)=35.869 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=6.508 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6099.524 E(kin)=8659.005 temperature=491.197 | | Etotal =-14758.530 grad(E)=35.362 E(BOND)=3244.855 E(ANGL)=2243.243 | | E(DIHE)=659.777 E(IMPR)=125.687 E(VDW )=1895.756 E(ELEC)=-24837.169 | | E(HARM)=1809.945 E(CDIH)=17.076 E(NCS )=0.000 E(NOE )=82.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1036.416 E(kin)=365.092 temperature=20.710 | | Etotal =792.724 grad(E)=1.191 E(BOND)=171.292 E(ANGL)=133.727 | | E(DIHE)=6.595 E(IMPR)=6.887 E(VDW )=121.041 E(ELEC)=304.892 | | E(HARM)=365.842 E(CDIH)=4.905 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] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00942 -0.05090 0.06686 ang. mom. [amu A/ps] :-310029.10476 102808.09052 302205.11576 kin. ener. [Kcal/mol] : 2.52673 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.01136 0.03787 -0.00050 ang. mom. [amu A/ps] :-253333.73254 -55040.70865-163271.35152 kin. ener. [Kcal/mol] : 0.55247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/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 14992 exclusions, 5043 interactions(1-4) and 9949 GB exclusions NBONDS: found 786104 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6607.994 E(kin)=8861.390 temperature=502.678 | | Etotal =-15469.384 grad(E)=34.100 E(BOND)=3189.911 E(ANGL)=2196.778 | | E(DIHE)=1954.322 E(IMPR)=125.990 E(VDW )=1886.604 E(ELEC)=-24922.792 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=90.224 | | 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 786061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5309.573 E(kin)=8678.288 temperature=492.291 | | Etotal =-13987.861 grad(E)=35.299 E(BOND)=3133.609 E(ANGL)=2528.961 | | E(DIHE)=1809.733 E(IMPR)=161.412 E(VDW )=1437.612 E(ELEC)=-23173.096 | | E(HARM)=0.000 E(CDIH)=18.898 E(NCS )=0.000 E(NOE )=95.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5988.259 E(kin)=8649.628 temperature=490.665 | | Etotal =-14637.888 grad(E)=34.654 E(BOND)=3193.297 E(ANGL)=2315.534 | | E(DIHE)=1853.595 E(IMPR)=138.642 E(VDW )=1879.145 E(ELEC)=-24121.636 | | E(HARM)=0.000 E(CDIH)=17.481 E(NCS )=0.000 E(NOE )=86.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=457.526 E(kin)=108.508 temperature=6.155 | | Etotal =473.325 grad(E)=0.477 E(BOND)=91.021 E(ANGL)=87.978 | | E(DIHE)=31.962 E(IMPR)=8.873 E(VDW )=198.752 E(ELEC)=529.685 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=7.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4507.979 E(kin)=8713.094 temperature=494.265 | | Etotal =-13221.074 grad(E)=36.296 E(BOND)=3231.580 E(ANGL)=2591.732 | | E(DIHE)=1851.179 E(IMPR)=171.798 E(VDW )=651.042 E(ELEC)=-21853.560 | | E(HARM)=0.000 E(CDIH)=27.638 E(NCS )=0.000 E(NOE )=107.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4884.440 E(kin)=8719.523 temperature=494.630 | | Etotal =-13603.963 grad(E)=35.631 E(BOND)=3279.602 E(ANGL)=2500.560 | | E(DIHE)=1813.734 E(IMPR)=160.671 E(VDW )=983.801 E(ELEC)=-22455.527 | | E(HARM)=0.000 E(CDIH)=19.882 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 50 steps ----------------------- | E(kin)+E(total)=223.240 E(kin)=70.753 temperature=4.014 | | Etotal =227.935 grad(E)=0.364 E(BOND)=74.769 E(ANGL)=50.485 | | E(DIHE)=17.559 E(IMPR)=4.145 E(VDW )=204.713 E(ELEC)=360.332 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=8.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5436.350 E(kin)=8684.576 temperature=492.648 | | Etotal =-14120.925 grad(E)=35.142 E(BOND)=3236.450 E(ANGL)=2408.047 | | E(DIHE)=1833.664 E(IMPR)=149.657 E(VDW )=1431.473 E(ELEC)=-23288.582 | | E(HARM)=0.000 E(CDIH)=18.681 E(NCS )=0.000 E(NOE )=89.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=658.929 E(kin)=98.037 temperature=5.561 | | Etotal =636.589 grad(E)=0.647 E(BOND)=93.807 E(ANGL)=117.060 | | E(DIHE)=32.591 E(IMPR)=13.011 E(VDW )=491.035 E(ELEC)=948.252 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=8.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4044.265 E(kin)=8825.121 temperature=500.620 | | Etotal =-12869.386 grad(E)=36.475 E(BOND)=3249.562 E(ANGL)=2660.886 | | E(DIHE)=1886.865 E(IMPR)=187.480 E(VDW )=545.517 E(ELEC)=-21524.201 | | E(HARM)=0.000 E(CDIH)=18.656 E(NCS )=0.000 E(NOE )=105.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4219.029 E(kin)=8760.436 temperature=496.951 | | Etotal =-12979.465 grad(E)=36.216 E(BOND)=3334.627 E(ANGL)=2638.656 | | E(DIHE)=1879.025 E(IMPR)=178.308 E(VDW )=623.650 E(ELEC)=-21745.784 | | E(HARM)=0.000 E(CDIH)=19.396 E(NCS )=0.000 E(NOE )=92.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.146 E(kin)=78.292 temperature=4.441 | | Etotal =122.619 grad(E)=0.327 E(BOND)=75.584 E(ANGL)=53.421 | | E(DIHE)=15.281 E(IMPR)=7.522 E(VDW )=34.134 E(ELEC)=91.970 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=13.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5030.576 E(kin)=8709.863 temperature=494.082 | | Etotal =-13740.439 grad(E)=35.500 E(BOND)=3269.175 E(ANGL)=2484.917 | | E(DIHE)=1848.785 E(IMPR)=159.207 E(VDW )=1162.199 E(ELEC)=-22774.316 | | E(HARM)=0.000 E(CDIH)=18.919 E(NCS )=0.000 E(NOE )=90.675 | | 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 150 steps ----------------------- | E(kin)+E(total)=790.086 E(kin)=98.639 temperature=5.595 | | Etotal =751.476 grad(E)=0.755 E(BOND)=99.563 E(ANGL)=148.002 | | E(DIHE)=35.259 E(IMPR)=17.724 E(VDW )=553.308 E(ELEC)=1063.585 | | E(HARM)=0.000 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=10.714 | | 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 763279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3974.888 E(kin)=8805.805 temperature=499.525 | | Etotal =-12780.693 grad(E)=36.444 E(BOND)=3285.165 E(ANGL)=2587.364 | | E(DIHE)=1843.184 E(IMPR)=187.358 E(VDW )=565.617 E(ELEC)=-21360.685 | | E(HARM)=0.000 E(CDIH)=17.773 E(NCS )=0.000 E(NOE )=93.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4037.630 E(kin)=8806.115 temperature=499.542 | | Etotal =-12843.745 grad(E)=36.399 E(BOND)=3344.956 E(ANGL)=2616.532 | | E(DIHE)=1856.933 E(IMPR)=184.515 E(VDW )=588.288 E(ELEC)=-21550.743 | | E(HARM)=0.000 E(CDIH)=20.999 E(NCS )=0.000 E(NOE )=94.774 | | 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)=28.210 E(kin)=61.767 temperature=3.504 | | Etotal =68.198 grad(E)=0.306 E(BOND)=69.995 E(ANGL)=49.647 | | E(DIHE)=16.143 E(IMPR)=4.719 E(VDW )=21.840 E(ELEC)=79.234 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=10.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4782.339 E(kin)=8733.926 temperature=495.447 | | Etotal =-13516.265 grad(E)=35.725 E(BOND)=3288.120 E(ANGL)=2517.821 | | E(DIHE)=1850.822 E(IMPR)=165.534 E(VDW )=1018.721 E(ELEC)=-22468.422 | | E(HARM)=0.000 E(CDIH)=19.439 E(NCS )=0.000 E(NOE )=91.700 | | 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 200 steps ----------------------- | E(kin)+E(total)=808.233 E(kin)=99.940 temperature=5.669 | | Etotal =758.591 grad(E)=0.776 E(BOND)=98.672 E(ANGL)=142.452 | | E(DIHE)=31.780 E(IMPR)=19.007 E(VDW )=539.897 E(ELEC)=1063.340 | | E(HARM)=0.000 E(CDIH)=4.913 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 | ------------------------------------------------------------------------------- NBONDS: found 755164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3829.468 E(kin)=8871.128 temperature=503.230 | | Etotal =-12700.596 grad(E)=36.143 E(BOND)=3331.571 E(ANGL)=2614.426 | | E(DIHE)=1855.204 E(IMPR)=186.117 E(VDW )=582.627 E(ELEC)=-21387.748 | | E(HARM)=0.000 E(CDIH)=22.194 E(NCS )=0.000 E(NOE )=95.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3894.649 E(kin)=8796.014 temperature=498.969 | | Etotal =-12690.663 grad(E)=36.448 E(BOND)=3372.200 E(ANGL)=2666.385 | | E(DIHE)=1830.912 E(IMPR)=185.823 E(VDW )=492.858 E(ELEC)=-21358.683 | | E(HARM)=0.000 E(CDIH)=21.358 E(NCS )=0.000 E(NOE )=98.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.728 E(kin)=67.115 temperature=3.807 | | Etotal =75.018 grad(E)=0.353 E(BOND)=59.283 E(ANGL)=47.048 | | E(DIHE)=7.638 E(IMPR)=3.420 E(VDW )=49.815 E(ELEC)=76.397 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=10.989 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-4604.801 E(kin)=8746.343 temperature=496.152 | | Etotal =-13351.145 grad(E)=35.869 E(BOND)=3304.936 E(ANGL)=2547.533 | | E(DIHE)=1846.840 E(IMPR)=169.592 E(VDW )=913.549 E(ELEC)=-22246.474 | | E(HARM)=0.000 E(CDIH)=19.823 E(NCS )=0.000 E(NOE )=93.057 | | 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 250 steps ----------------------- | E(kin)+E(total)=805.639 E(kin)=97.510 temperature=5.531 | | Etotal =755.350 grad(E)=0.769 E(BOND)=98.097 E(ANGL)=142.156 | | E(DIHE)=29.717 E(IMPR)=18.900 E(VDW )=527.193 E(ELEC)=1050.126 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=11.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3759.966 E(kin)=8755.151 temperature=496.651 | | Etotal =-12515.117 grad(E)=36.338 E(BOND)=3404.456 E(ANGL)=2698.549 | | E(DIHE)=1874.591 E(IMPR)=187.739 E(VDW )=555.559 E(ELEC)=-21359.639 | | E(HARM)=0.000 E(CDIH)=22.151 E(NCS )=0.000 E(NOE )=101.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3741.925 E(kin)=8803.971 temperature=499.421 | | Etotal =-12545.896 grad(E)=36.550 E(BOND)=3380.489 E(ANGL)=2686.799 | | E(DIHE)=1877.815 E(IMPR)=189.225 E(VDW )=597.822 E(ELEC)=-21395.792 | | E(HARM)=0.000 E(CDIH)=24.576 E(NCS )=0.000 E(NOE )=93.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.314 E(kin)=69.187 temperature=3.925 | | Etotal =68.305 grad(E)=0.294 E(BOND)=62.677 E(ANGL)=46.603 | | E(DIHE)=8.789 E(IMPR)=5.449 E(VDW )=25.510 E(ELEC)=58.712 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=6.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4460.989 E(kin)=8755.948 temperature=496.696 | | Etotal =-13216.937 grad(E)=35.983 E(BOND)=3317.528 E(ANGL)=2570.744 | | E(DIHE)=1852.002 E(IMPR)=172.864 E(VDW )=860.928 E(ELEC)=-22104.694 | | E(HARM)=0.000 E(CDIH)=20.615 E(NCS )=0.000 E(NOE )=93.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=802.836 E(kin)=95.825 temperature=5.436 | | Etotal =752.527 grad(E)=0.756 E(BOND)=97.297 E(ANGL)=141.053 | | E(DIHE)=29.699 E(IMPR)=18.872 E(VDW )=495.544 E(ELEC)=1009.977 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=10.486 | | 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 744381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3646.766 E(kin)=8820.318 temperature=500.348 | | Etotal =-12467.084 grad(E)=36.650 E(BOND)=3380.786 E(ANGL)=2713.202 | | E(DIHE)=1863.125 E(IMPR)=178.617 E(VDW )=567.663 E(ELEC)=-21287.698 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=104.641 | | 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)=-3711.845 E(kin)=8802.693 temperature=499.348 | | Etotal =-12514.537 grad(E)=36.498 E(BOND)=3376.617 E(ANGL)=2681.430 | | E(DIHE)=1853.840 E(IMPR)=183.727 E(VDW )=517.827 E(ELEC)=-21243.120 | | E(HARM)=0.000 E(CDIH)=21.917 E(NCS )=0.000 E(NOE )=93.224 | | 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)=44.960 E(kin)=58.195 temperature=3.301 | | Etotal =71.619 grad(E)=0.217 E(BOND)=48.450 E(ANGL)=34.260 | | E(DIHE)=11.866 E(IMPR)=7.380 E(VDW )=40.516 E(ELEC)=53.129 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=10.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4353.968 E(kin)=8762.626 temperature=497.075 | | Etotal =-13116.594 grad(E)=36.056 E(BOND)=3325.970 E(ANGL)=2586.556 | | E(DIHE)=1852.265 E(IMPR)=174.416 E(VDW )=811.913 E(ELEC)=-21981.612 | | E(HARM)=0.000 E(CDIH)=20.801 E(NCS )=0.000 E(NOE )=93.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=788.338 E(kin)=92.855 temperature=5.267 | | Etotal =739.285 grad(E)=0.727 E(BOND)=94.219 E(ANGL)=136.826 | | E(DIHE)=27.867 E(IMPR)=18.097 E(VDW )=474.481 E(ELEC)=982.664 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=10.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3785.190 E(kin)=8856.983 temperature=502.428 | | Etotal =-12642.173 grad(E)=36.408 E(BOND)=3376.193 E(ANGL)=2564.957 | | E(DIHE)=1871.522 E(IMPR)=181.617 E(VDW )=583.370 E(ELEC)=-21354.803 | | E(HARM)=0.000 E(CDIH)=23.875 E(NCS )=0.000 E(NOE )=111.095 | | 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)=-3733.907 E(kin)=8833.431 temperature=501.092 | | Etotal =-12567.338 grad(E)=36.414 E(BOND)=3363.110 E(ANGL)=2650.505 | | E(DIHE)=1861.379 E(IMPR)=177.506 E(VDW )=592.988 E(ELEC)=-21331.276 | | E(HARM)=0.000 E(CDIH)=22.075 E(NCS )=0.000 E(NOE )=96.376 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.326 E(kin)=50.732 temperature=2.878 | | Etotal =50.706 grad(E)=0.207 E(BOND)=52.808 E(ANGL)=39.819 | | E(DIHE)=10.923 E(IMPR)=7.058 E(VDW )=25.437 E(ELEC)=34.373 | | E(HARM)=0.000 E(CDIH)=6.746 E(NCS )=0.000 E(NOE )=10.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4276.460 E(kin)=8771.476 temperature=497.577 | | Etotal =-13047.937 grad(E)=36.101 E(BOND)=3330.612 E(ANGL)=2594.550 | | E(DIHE)=1853.404 E(IMPR)=174.802 E(VDW )=784.548 E(ELEC)=-21900.320 | | E(HARM)=0.000 E(CDIH)=20.960 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=765.470 E(kin)=91.730 temperature=5.204 | | Etotal =715.222 grad(E)=0.694 E(BOND)=90.923 E(ANGL)=130.487 | | E(DIHE)=26.523 E(IMPR)=17.142 E(VDW )=449.793 E(ELEC)=944.104 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=10.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3762.288 E(kin)=8834.554 temperature=501.155 | | Etotal =-12596.842 grad(E)=36.224 E(BOND)=3335.012 E(ANGL)=2620.191 | | E(DIHE)=1856.033 E(IMPR)=187.873 E(VDW )=712.806 E(ELEC)=-21419.463 | | E(HARM)=0.000 E(CDIH)=19.309 E(NCS )=0.000 E(NOE )=91.396 | | 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)=-3735.104 E(kin)=8809.837 temperature=499.753 | | Etotal =-12544.942 grad(E)=36.380 E(BOND)=3356.322 E(ANGL)=2679.940 | | E(DIHE)=1849.369 E(IMPR)=187.303 E(VDW )=676.464 E(ELEC)=-21404.775 | | E(HARM)=0.000 E(CDIH)=20.601 E(NCS )=0.000 E(NOE )=89.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.814 E(kin)=60.357 temperature=3.424 | | Etotal =74.909 grad(E)=0.257 E(BOND)=50.503 E(ANGL)=41.813 | | E(DIHE)=14.356 E(IMPR)=2.763 E(VDW )=35.195 E(ELEC)=40.151 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=10.571 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4216.310 E(kin)=8775.739 temperature=497.819 | | Etotal =-12992.049 grad(E)=36.132 E(BOND)=3333.469 E(ANGL)=2604.038 | | E(DIHE)=1852.956 E(IMPR)=176.191 E(VDW )=772.538 E(ELEC)=-21845.260 | | E(HARM)=0.000 E(CDIH)=20.921 E(NCS )=0.000 E(NOE )=93.098 | | 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 450 steps ----------------------- | E(kin)+E(total)=741.700 E(kin)=89.608 temperature=5.083 | | Etotal =693.048 grad(E)=0.666 E(BOND)=87.733 E(ANGL)=126.686 | | E(DIHE)=25.492 E(IMPR)=16.658 E(VDW )=425.589 E(ELEC)=903.730 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=10.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3674.709 E(kin)=8872.932 temperature=503.332 | | Etotal =-12547.641 grad(E)=36.304 E(BOND)=3355.124 E(ANGL)=2638.584 | | E(DIHE)=1812.297 E(IMPR)=173.026 E(VDW )=649.800 E(ELEC)=-21287.651 | | E(HARM)=0.000 E(CDIH)=18.897 E(NCS )=0.000 E(NOE )=92.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3729.585 E(kin)=8804.605 temperature=499.457 | | Etotal =-12534.190 grad(E)=36.376 E(BOND)=3362.019 E(ANGL)=2661.029 | | E(DIHE)=1834.834 E(IMPR)=179.119 E(VDW )=676.259 E(ELEC)=-21361.088 | | E(HARM)=0.000 E(CDIH)=21.818 E(NCS )=0.000 E(NOE )=91.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.915 E(kin)=50.447 temperature=2.862 | | Etotal =51.740 grad(E)=0.149 E(BOND)=52.746 E(ANGL)=34.938 | | E(DIHE)=18.610 E(IMPR)=7.640 E(VDW )=50.626 E(ELEC)=74.407 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=14.208 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4167.637 E(kin)=8778.625 temperature=497.983 | | Etotal =-12946.263 grad(E)=36.156 E(BOND)=3336.324 E(ANGL)=2609.737 | | E(DIHE)=1851.144 E(IMPR)=176.484 E(VDW )=762.910 E(ELEC)=-21796.842 | | E(HARM)=0.000 E(CDIH)=21.010 E(NCS )=0.000 E(NOE )=92.971 | | 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 500 steps ----------------------- | E(kin)+E(total)=718.666 E(kin)=86.926 temperature=4.931 | | Etotal =671.878 grad(E)=0.638 E(BOND)=85.317 E(ANGL)=121.896 | | E(DIHE)=25.476 E(IMPR)=16.011 E(VDW )=405.097 E(ELEC)=869.889 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=11.062 | | 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 738707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3710.554 E(kin)=8788.155 temperature=498.523 | | Etotal =-12498.709 grad(E)=36.411 E(BOND)=3382.687 E(ANGL)=2702.706 | | E(DIHE)=1844.068 E(IMPR)=164.828 E(VDW )=578.935 E(ELEC)=-21282.914 | | E(HARM)=0.000 E(CDIH)=14.654 E(NCS )=0.000 E(NOE )=96.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3682.986 E(kin)=8816.527 temperature=500.133 | | Etotal =-12499.512 grad(E)=36.383 E(BOND)=3346.362 E(ANGL)=2689.120 | | E(DIHE)=1826.823 E(IMPR)=178.022 E(VDW )=586.334 E(ELEC)=-21236.151 | | E(HARM)=0.000 E(CDIH)=22.409 E(NCS )=0.000 E(NOE )=87.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.403 E(kin)=48.745 temperature=2.765 | | Etotal =56.429 grad(E)=0.157 E(BOND)=59.010 E(ANGL)=32.925 | | E(DIHE)=9.990 E(IMPR)=7.486 E(VDW )=30.961 E(ELEC)=46.083 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=12.859 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-4123.578 E(kin)=8782.071 temperature=498.178 | | Etotal =-12905.649 grad(E)=36.177 E(BOND)=3337.236 E(ANGL)=2616.954 | | E(DIHE)=1848.933 E(IMPR)=176.624 E(VDW )=746.858 E(ELEC)=-21745.870 | | E(HARM)=0.000 E(CDIH)=21.137 E(NCS )=0.000 E(NOE )=92.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=699.319 E(kin)=84.876 temperature=4.815 | | Etotal =653.579 grad(E)=0.613 E(BOND)=83.319 E(ANGL)=118.858 | | E(DIHE)=25.456 E(IMPR)=15.438 E(VDW )=389.678 E(ELEC)=845.038 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=11.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3637.225 E(kin)=8754.977 temperature=496.641 | | Etotal =-12392.202 grad(E)=36.394 E(BOND)=3419.114 E(ANGL)=2672.196 | | E(DIHE)=1821.395 E(IMPR)=179.000 E(VDW )=619.844 E(ELEC)=-21233.224 | | E(HARM)=0.000 E(CDIH)=30.638 E(NCS )=0.000 E(NOE )=98.835 | | 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)=-3661.019 E(kin)=8805.706 temperature=499.519 | | Etotal =-12466.725 grad(E)=36.308 E(BOND)=3333.490 E(ANGL)=2673.663 | | E(DIHE)=1840.045 E(IMPR)=176.934 E(VDW )=591.343 E(ELEC)=-21197.842 | | E(HARM)=0.000 E(CDIH)=22.217 E(NCS )=0.000 E(NOE )=93.425 | | 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)=31.376 E(kin)=53.989 temperature=3.063 | | Etotal =58.086 grad(E)=0.223 E(BOND)=50.554 E(ANGL)=43.823 | | E(DIHE)=7.976 E(IMPR)=5.167 E(VDW )=28.961 E(ELEC)=40.839 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=7.469 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4085.031 E(kin)=8784.041 temperature=498.290 | | Etotal =-12869.072 grad(E)=36.188 E(BOND)=3336.924 E(ANGL)=2621.679 | | E(DIHE)=1848.192 E(IMPR)=176.650 E(VDW )=733.898 E(ELEC)=-21700.201 | | E(HARM)=0.000 E(CDIH)=21.227 E(NCS )=0.000 E(NOE )=92.558 | | 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 600 steps ----------------------- | E(kin)+E(total)=681.704 E(kin)=83.001 temperature=4.708 | | Etotal =637.625 grad(E)=0.592 E(BOND)=81.103 E(ANGL)=115.567 | | E(DIHE)=24.603 E(IMPR)=14.856 E(VDW )=375.649 E(ELEC)=823.203 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=11.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3579.021 E(kin)=8885.261 temperature=504.032 | | Etotal =-12464.281 grad(E)=36.183 E(BOND)=3429.138 E(ANGL)=2648.740 | | E(DIHE)=1815.683 E(IMPR)=189.190 E(VDW )=739.950 E(ELEC)=-21396.208 | | E(HARM)=0.000 E(CDIH)=26.427 E(NCS )=0.000 E(NOE )=82.799 | | 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)=-3612.430 E(kin)=8808.648 temperature=499.686 | | Etotal =-12421.078 grad(E)=36.354 E(BOND)=3341.603 E(ANGL)=2693.159 | | E(DIHE)=1826.619 E(IMPR)=187.358 E(VDW )=707.573 E(ELEC)=-21290.414 | | E(HARM)=0.000 E(CDIH)=21.128 E(NCS )=0.000 E(NOE )=91.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.590 E(kin)=62.754 temperature=3.560 | | Etotal =72.291 grad(E)=0.286 E(BOND)=72.896 E(ANGL)=40.960 | | E(DIHE)=6.868 E(IMPR)=6.572 E(VDW )=71.134 E(ELEC)=68.894 | | E(HARM)=0.000 E(CDIH)=6.375 E(NCS )=0.000 E(NOE )=6.397 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4048.677 E(kin)=8785.933 temperature=498.397 | | Etotal =-12834.611 grad(E)=36.201 E(BOND)=3337.284 E(ANGL)=2627.178 | | E(DIHE)=1846.533 E(IMPR)=177.473 E(VDW )=731.873 E(ELEC)=-21668.679 | | E(HARM)=0.000 E(CDIH)=21.220 E(NCS )=0.000 E(NOE )=92.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=667.052 E(kin)=81.885 temperature=4.645 | | Etotal =624.455 grad(E)=0.576 E(BOND)=80.511 E(ANGL)=113.226 | | E(DIHE)=24.402 E(IMPR)=14.669 E(VDW )=361.519 E(ELEC)=798.639 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=10.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3636.851 E(kin)=8800.594 temperature=499.229 | | Etotal =-12437.444 grad(E)=35.961 E(BOND)=3327.690 E(ANGL)=2720.162 | | E(DIHE)=1810.855 E(IMPR)=172.578 E(VDW )=563.486 E(ELEC)=-21151.611 | | E(HARM)=0.000 E(CDIH)=19.977 E(NCS )=0.000 E(NOE )=99.419 | | 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)=-3672.951 E(kin)=8819.329 temperature=500.292 | | Etotal =-12492.281 grad(E)=36.269 E(BOND)=3318.365 E(ANGL)=2669.887 | | E(DIHE)=1808.998 E(IMPR)=180.535 E(VDW )=634.668 E(ELEC)=-21217.863 | | E(HARM)=0.000 E(CDIH)=20.270 E(NCS )=0.000 E(NOE )=92.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.391 E(kin)=59.193 temperature=3.358 | | Etotal =59.771 grad(E)=0.201 E(BOND)=65.260 E(ANGL)=36.694 | | E(DIHE)=9.245 E(IMPR)=8.978 E(VDW )=52.873 E(ELEC)=79.496 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=8.209 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4021.840 E(kin)=8788.319 temperature=498.533 | | Etotal =-12810.159 grad(E)=36.206 E(BOND)=3335.933 E(ANGL)=2630.228 | | E(DIHE)=1843.852 E(IMPR)=177.692 E(VDW )=724.930 E(ELEC)=-21636.478 | | E(HARM)=0.000 E(CDIH)=21.152 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 700 steps ----------------------- | E(kin)+E(total)=650.107 E(kin)=80.935 temperature=4.591 | | Etotal =608.374 grad(E)=0.558 E(BOND)=79.668 E(ANGL)=110.098 | | E(DIHE)=25.543 E(IMPR)=14.359 E(VDW )=349.553 E(ELEC)=778.586 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=10.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3654.974 E(kin)=8839.165 temperature=501.417 | | Etotal =-12494.139 grad(E)=36.192 E(BOND)=3373.311 E(ANGL)=2710.889 | | E(DIHE)=1803.291 E(IMPR)=192.580 E(VDW )=553.374 E(ELEC)=-21227.886 | | E(HARM)=0.000 E(CDIH)=15.071 E(NCS )=0.000 E(NOE )=85.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3667.044 E(kin)=8817.548 temperature=500.191 | | Etotal =-12484.592 grad(E)=36.354 E(BOND)=3336.387 E(ANGL)=2695.996 | | E(DIHE)=1817.474 E(IMPR)=182.277 E(VDW )=546.406 E(ELEC)=-21175.057 | | E(HARM)=0.000 E(CDIH)=21.130 E(NCS )=0.000 E(NOE )=90.795 | | 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)=37.413 E(kin)=56.074 temperature=3.181 | | Etotal =62.377 grad(E)=0.215 E(BOND)=52.899 E(ANGL)=37.648 | | E(DIHE)=13.384 E(IMPR)=6.769 E(VDW )=32.930 E(ELEC)=59.458 | | E(HARM)=0.000 E(CDIH)=6.865 E(NCS )=0.000 E(NOE )=4.815 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3998.187 E(kin)=8790.267 temperature=498.643 | | Etotal =-12788.454 grad(E)=36.216 E(BOND)=3335.963 E(ANGL)=2634.613 | | E(DIHE)=1842.093 E(IMPR)=177.998 E(VDW )=713.029 E(ELEC)=-21605.717 | | E(HARM)=0.000 E(CDIH)=21.150 E(NCS )=0.000 E(NOE )=92.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=634.341 E(kin)=79.853 temperature=4.530 | | Etotal =593.548 grad(E)=0.543 E(BOND)=78.169 E(ANGL)=108.061 | | E(DIHE)=25.772 E(IMPR)=14.029 E(VDW )=340.729 E(ELEC)=761.096 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=10.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3731.483 E(kin)=8826.608 temperature=500.705 | | Etotal =-12558.091 grad(E)=36.047 E(BOND)=3304.869 E(ANGL)=2578.454 | | E(DIHE)=1823.562 E(IMPR)=178.596 E(VDW )=608.481 E(ELEC)=-21168.145 | | E(HARM)=0.000 E(CDIH)=30.546 E(NCS )=0.000 E(NOE )=85.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3711.784 E(kin)=8823.439 temperature=500.525 | | Etotal =-12535.223 grad(E)=36.325 E(BOND)=3320.259 E(ANGL)=2645.079 | | E(DIHE)=1820.504 E(IMPR)=183.800 E(VDW )=606.442 E(ELEC)=-21225.751 | | E(HARM)=0.000 E(CDIH)=21.542 E(NCS )=0.000 E(NOE )=92.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.294 E(kin)=55.695 temperature=3.159 | | Etotal =57.732 grad(E)=0.268 E(BOND)=45.945 E(ANGL)=51.210 | | E(DIHE)=14.970 E(IMPR)=4.185 E(VDW )=32.242 E(ELEC)=37.547 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=6.107 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3980.287 E(kin)=8792.341 temperature=498.761 | | Etotal =-12772.627 grad(E)=36.222 E(BOND)=3334.982 E(ANGL)=2635.267 | | E(DIHE)=1840.744 E(IMPR)=178.360 E(VDW )=706.367 E(ELEC)=-21581.969 | | E(HARM)=0.000 E(CDIH)=21.175 E(NCS )=0.000 E(NOE )=92.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=618.148 E(kin)=78.970 temperature=4.480 | | Etotal =578.140 grad(E)=0.531 E(BOND)=76.648 E(ANGL)=105.440 | | E(DIHE)=25.768 E(IMPR)=13.696 E(VDW )=331.015 E(ELEC)=742.705 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=10.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3767.139 E(kin)=8773.104 temperature=497.670 | | Etotal =-12540.242 grad(E)=36.156 E(BOND)=3338.054 E(ANGL)=2608.621 | | E(DIHE)=1822.998 E(IMPR)=173.834 E(VDW )=635.046 E(ELEC)=-21235.838 | | E(HARM)=0.000 E(CDIH)=23.902 E(NCS )=0.000 E(NOE )=93.141 | | 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)=-3688.230 E(kin)=8818.072 temperature=500.220 | | Etotal =-12506.302 grad(E)=36.310 E(BOND)=3327.168 E(ANGL)=2645.088 | | E(DIHE)=1824.919 E(IMPR)=178.807 E(VDW )=590.116 E(ELEC)=-21187.301 | | E(HARM)=0.000 E(CDIH)=20.608 E(NCS )=0.000 E(NOE )=94.293 | | 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)=31.910 E(kin)=59.543 temperature=3.378 | | Etotal =67.555 grad(E)=0.294 E(BOND)=52.745 E(ANGL)=47.848 | | E(DIHE)=12.558 E(IMPR)=5.277 E(VDW )=33.846 E(ELEC)=44.477 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=4.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3963.107 E(kin)=8793.854 temperature=498.847 | | Etotal =-12756.961 grad(E)=36.228 E(BOND)=3334.522 E(ANGL)=2635.845 | | E(DIHE)=1839.813 E(IMPR)=178.387 E(VDW )=699.529 E(ELEC)=-21558.753 | | E(HARM)=0.000 E(CDIH)=21.142 E(NCS )=0.000 E(NOE )=92.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=603.666 E(kin)=78.196 temperature=4.436 | | Etotal =564.606 grad(E)=0.520 E(BOND)=75.474 E(ANGL)=102.974 | | E(DIHE)=25.457 E(IMPR)=13.349 E(VDW )=322.399 E(ELEC)=726.569 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=9.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3561.391 E(kin)=8760.648 temperature=496.963 | | Etotal =-12322.040 grad(E)=36.429 E(BOND)=3314.822 E(ANGL)=2692.581 | | E(DIHE)=1828.529 E(IMPR)=183.926 E(VDW )=535.401 E(ELEC)=-20993.743 | | E(HARM)=0.000 E(CDIH)=24.890 E(NCS )=0.000 E(NOE )=91.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3692.375 E(kin)=8789.660 temperature=498.609 | | Etotal =-12482.036 grad(E)=36.224 E(BOND)=3322.268 E(ANGL)=2677.120 | | E(DIHE)=1835.119 E(IMPR)=181.944 E(VDW )=575.981 E(ELEC)=-21183.822 | | E(HARM)=0.000 E(CDIH)=22.938 E(NCS )=0.000 E(NOE )=86.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.409 E(kin)=52.910 temperature=3.001 | | Etotal =96.794 grad(E)=0.229 E(BOND)=52.731 E(ANGL)=53.632 | | E(DIHE)=8.581 E(IMPR)=6.310 E(VDW )=24.779 E(ELEC)=83.477 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=7.490 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3948.066 E(kin)=8793.621 temperature=498.833 | | Etotal =-12741.687 grad(E)=36.227 E(BOND)=3333.841 E(ANGL)=2638.138 | | E(DIHE)=1839.552 E(IMPR)=178.584 E(VDW )=692.665 E(ELEC)=-21537.924 | | E(HARM)=0.000 E(CDIH)=21.241 E(NCS )=0.000 E(NOE )=92.214 | | 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 900 steps ----------------------- | E(kin)+E(total)=590.173 E(kin)=77.016 temperature=4.369 | | Etotal =552.772 grad(E)=0.508 E(BOND)=74.446 E(ANGL)=101.310 | | E(DIHE)=24.846 E(IMPR)=13.083 E(VDW )=314.646 E(ELEC)=711.574 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=9.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3556.162 E(kin)=8747.061 temperature=496.192 | | Etotal =-12303.224 grad(E)=37.000 E(BOND)=3422.750 E(ANGL)=2724.443 | | E(DIHE)=1824.429 E(IMPR)=177.607 E(VDW )=699.291 E(ELEC)=-21269.324 | | E(HARM)=0.000 E(CDIH)=30.016 E(NCS )=0.000 E(NOE )=87.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3563.985 E(kin)=8815.238 temperature=500.060 | | Etotal =-12379.223 grad(E)=36.365 E(BOND)=3330.674 E(ANGL)=2690.921 | | E(DIHE)=1822.787 E(IMPR)=178.043 E(VDW )=603.787 E(ELEC)=-21122.665 | | E(HARM)=0.000 E(CDIH)=22.040 E(NCS )=0.000 E(NOE )=95.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.740 E(kin)=48.609 temperature=2.757 | | Etotal =54.068 grad(E)=0.326 E(BOND)=43.730 E(ANGL)=42.161 | | E(DIHE)=9.309 E(IMPR)=5.146 E(VDW )=67.719 E(ELEC)=100.980 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=6.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3927.851 E(kin)=8794.759 temperature=498.898 | | Etotal =-12722.610 grad(E)=36.235 E(BOND)=3333.674 E(ANGL)=2640.916 | | E(DIHE)=1838.670 E(IMPR)=178.556 E(VDW )=687.987 E(ELEC)=-21516.068 | | E(HARM)=0.000 E(CDIH)=21.283 E(NCS )=0.000 E(NOE )=92.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=580.825 E(kin)=75.940 temperature=4.308 | | Etotal =544.224 grad(E)=0.501 E(BOND)=73.155 E(ANGL)=99.780 | | E(DIHE)=24.564 E(IMPR)=12.789 E(VDW )=307.289 E(ELEC)=699.159 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=9.758 | | 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 750684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3763.469 E(kin)=8814.564 temperature=500.021 | | Etotal =-12578.033 grad(E)=36.216 E(BOND)=3237.434 E(ANGL)=2701.411 | | E(DIHE)=1812.519 E(IMPR)=178.234 E(VDW )=703.008 E(ELEC)=-21331.630 | | E(HARM)=0.000 E(CDIH)=21.173 E(NCS )=0.000 E(NOE )=99.818 | | 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)=-3678.264 E(kin)=8839.793 temperature=501.453 | | Etotal =-12518.057 grad(E)=36.260 E(BOND)=3312.211 E(ANGL)=2627.225 | | E(DIHE)=1818.080 E(IMPR)=168.570 E(VDW )=720.933 E(ELEC)=-21281.949 | | E(HARM)=0.000 E(CDIH)=21.129 E(NCS )=0.000 E(NOE )=95.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.648 E(kin)=64.012 temperature=3.631 | | Etotal =75.276 grad(E)=0.233 E(BOND)=60.017 E(ANGL)=49.878 | | E(DIHE)=8.193 E(IMPR)=4.364 E(VDW )=39.947 E(ELEC)=60.232 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=5.799 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-3915.372 E(kin)=8797.011 temperature=499.026 | | Etotal =-12712.383 grad(E)=36.236 E(BOND)=3332.601 E(ANGL)=2640.231 | | E(DIHE)=1837.640 E(IMPR)=178.057 E(VDW )=689.634 E(ELEC)=-21504.362 | | E(HARM)=0.000 E(CDIH)=21.276 E(NCS )=0.000 E(NOE )=92.540 | | 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 1000 steps ----------------------- | E(kin)+E(total)=568.871 E(kin)=76.025 temperature=4.313 | | Etotal =532.580 grad(E)=0.491 E(BOND)=72.705 E(ANGL)=97.936 | | E(DIHE)=24.428 E(IMPR)=12.692 E(VDW )=299.727 E(ELEC)=683.496 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=9.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3730.659 E(kin)=8894.354 temperature=504.548 | | Etotal =-12625.013 grad(E)=36.251 E(BOND)=3197.384 E(ANGL)=2664.809 | | E(DIHE)=1854.771 E(IMPR)=185.594 E(VDW )=723.871 E(ELEC)=-21354.266 | | E(HARM)=0.000 E(CDIH)=18.805 E(NCS )=0.000 E(NOE )=84.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3764.383 E(kin)=8813.373 temperature=499.954 | | Etotal =-12577.756 grad(E)=36.146 E(BOND)=3286.050 E(ANGL)=2643.284 | | E(DIHE)=1829.708 E(IMPR)=181.462 E(VDW )=679.694 E(ELEC)=-21321.528 | | E(HARM)=0.000 E(CDIH)=24.156 E(NCS )=0.000 E(NOE )=99.417 | | 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)=25.076 E(kin)=55.369 temperature=3.141 | | Etotal =55.625 grad(E)=0.166 E(BOND)=54.245 E(ANGL)=39.167 | | E(DIHE)=14.234 E(IMPR)=10.158 E(VDW )=23.301 E(ELEC)=53.722 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=5.296 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-3908.182 E(kin)=8797.790 temperature=499.070 | | Etotal =-12705.972 grad(E)=36.232 E(BOND)=3330.385 E(ANGL)=2640.377 | | E(DIHE)=1837.263 E(IMPR)=178.219 E(VDW )=689.161 E(ELEC)=-21495.656 | | E(HARM)=0.000 E(CDIH)=21.413 E(NCS )=0.000 E(NOE )=92.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=556.119 E(kin)=75.251 temperature=4.269 | | Etotal =520.676 grad(E)=0.481 E(BOND)=72.614 E(ANGL)=95.960 | | E(DIHE)=24.100 E(IMPR)=12.603 E(VDW )=292.556 E(ELEC)=668.262 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=9.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3656.981 E(kin)=8778.625 temperature=497.983 | | Etotal =-12435.606 grad(E)=36.358 E(BOND)=3223.970 E(ANGL)=2732.567 | | E(DIHE)=1824.004 E(IMPR)=195.977 E(VDW )=718.870 E(ELEC)=-21233.158 | | E(HARM)=0.000 E(CDIH)=12.922 E(NCS )=0.000 E(NOE )=89.242 | | 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)=-3706.566 E(kin)=8802.255 temperature=499.323 | | Etotal =-12508.821 grad(E)=36.146 E(BOND)=3287.616 E(ANGL)=2649.717 | | E(DIHE)=1823.653 E(IMPR)=185.494 E(VDW )=702.544 E(ELEC)=-21265.351 | | E(HARM)=0.000 E(CDIH)=20.403 E(NCS )=0.000 E(NOE )=87.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.770 E(kin)=55.802 temperature=3.165 | | Etotal =64.091 grad(E)=0.242 E(BOND)=58.780 E(ANGL)=37.035 | | E(DIHE)=16.549 E(IMPR)=8.344 E(VDW )=31.834 E(ELEC)=60.094 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=7.771 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3899.018 E(kin)=8797.993 temperature=499.081 | | Etotal =-12697.011 grad(E)=36.228 E(BOND)=3328.440 E(ANGL)=2640.801 | | E(DIHE)=1836.644 E(IMPR)=178.549 E(VDW )=689.769 E(ELEC)=-21485.187 | | E(HARM)=0.000 E(CDIH)=21.367 E(NCS )=0.000 E(NOE )=92.605 | | 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 1100 steps ----------------------- | E(kin)+E(total)=545.013 E(kin)=74.483 temperature=4.225 | | Etotal =510.543 grad(E)=0.473 E(BOND)=72.591 E(ANGL)=94.106 | | E(DIHE)=23.977 E(IMPR)=12.533 E(VDW )=285.924 E(ELEC)=654.783 | | E(HARM)=0.000 E(CDIH)=5.960 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 754322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3691.832 E(kin)=8803.863 temperature=499.414 | | Etotal =-12495.696 grad(E)=36.161 E(BOND)=3152.191 E(ANGL)=2692.091 | | E(DIHE)=1840.363 E(IMPR)=186.059 E(VDW )=644.421 E(ELEC)=-21112.495 | | E(HARM)=0.000 E(CDIH)=14.400 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3687.075 E(kin)=8819.194 temperature=500.284 | | Etotal =-12506.269 grad(E)=36.093 E(BOND)=3270.566 E(ANGL)=2647.278 | | E(DIHE)=1837.780 E(IMPR)=188.348 E(VDW )=660.078 E(ELEC)=-21221.223 | | E(HARM)=0.000 E(CDIH)=20.746 E(NCS )=0.000 E(NOE )=90.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.219 E(kin)=37.818 temperature=2.145 | | Etotal =38.332 grad(E)=0.118 E(BOND)=76.917 E(ANGL)=51.729 | | E(DIHE)=9.537 E(IMPR)=4.471 E(VDW )=44.180 E(ELEC)=75.223 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=8.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3889.803 E(kin)=8798.915 temperature=499.134 | | Etotal =-12688.717 grad(E)=36.222 E(BOND)=3325.924 E(ANGL)=2641.083 | | E(DIHE)=1836.693 E(IMPR)=178.975 E(VDW )=688.478 E(ELEC)=-21473.710 | | E(HARM)=0.000 E(CDIH)=21.340 E(NCS )=0.000 E(NOE )=92.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=534.801 E(kin)=73.399 temperature=4.164 | | Etotal =500.897 grad(E)=0.465 E(BOND)=73.735 E(ANGL)=92.676 | | E(DIHE)=23.535 E(IMPR)=12.455 E(VDW )=279.856 E(ELEC)=642.840 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=9.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3745.825 E(kin)=8756.568 temperature=496.732 | | Etotal =-12502.393 grad(E)=36.091 E(BOND)=3199.732 E(ANGL)=2676.028 | | E(DIHE)=1830.603 E(IMPR)=175.460 E(VDW )=663.724 E(ELEC)=-21164.446 | | E(HARM)=0.000 E(CDIH)=41.774 E(NCS )=0.000 E(NOE )=74.732 | | 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)=-3696.455 E(kin)=8819.379 temperature=500.295 | | Etotal =-12515.834 grad(E)=36.024 E(BOND)=3271.199 E(ANGL)=2650.982 | | E(DIHE)=1846.908 E(IMPR)=180.698 E(VDW )=638.292 E(ELEC)=-21212.086 | | E(HARM)=0.000 E(CDIH)=20.048 E(NCS )=0.000 E(NOE )=88.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.021 E(kin)=49.409 temperature=2.803 | | Etotal =57.688 grad(E)=0.155 E(BOND)=71.439 E(ANGL)=33.003 | | E(DIHE)=12.877 E(IMPR)=2.732 E(VDW )=34.882 E(ELEC)=41.813 | | E(HARM)=0.000 E(CDIH)=7.252 E(NCS )=0.000 E(NOE )=9.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3881.747 E(kin)=8799.767 temperature=499.182 | | Etotal =-12681.514 grad(E)=36.214 E(BOND)=3323.644 E(ANGL)=2641.495 | | E(DIHE)=1837.119 E(IMPR)=179.047 E(VDW )=686.387 E(ELEC)=-21462.809 | | E(HARM)=0.000 E(CDIH)=21.286 E(NCS )=0.000 E(NOE )=92.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=525.010 E(kin)=72.673 temperature=4.122 | | Etotal =491.707 grad(E)=0.458 E(BOND)=74.449 E(ANGL)=90.996 | | E(DIHE)=23.279 E(IMPR)=12.210 E(VDW )=274.240 E(ELEC)=631.531 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=9.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3674.548 E(kin)=8812.765 temperature=499.919 | | Etotal =-12487.312 grad(E)=36.063 E(BOND)=3258.445 E(ANGL)=2645.695 | | E(DIHE)=1807.550 E(IMPR)=180.457 E(VDW )=618.273 E(ELEC)=-21096.709 | | E(HARM)=0.000 E(CDIH)=17.297 E(NCS )=0.000 E(NOE )=81.680 | | 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)=-3671.399 E(kin)=8807.324 temperature=499.611 | | Etotal =-12478.723 grad(E)=36.035 E(BOND)=3275.476 E(ANGL)=2660.659 | | E(DIHE)=1824.744 E(IMPR)=181.220 E(VDW )=649.437 E(ELEC)=-21179.090 | | E(HARM)=0.000 E(CDIH)=22.081 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)=20.377 E(kin)=53.962 temperature=3.061 | | Etotal =49.118 grad(E)=0.230 E(BOND)=65.944 E(ANGL)=34.233 | | E(DIHE)=9.537 E(IMPR)=8.876 E(VDW )=69.601 E(ELEC)=94.626 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=8.044 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3873.333 E(kin)=8800.070 temperature=499.199 | | Etotal =-12673.402 grad(E)=36.206 E(BOND)=3321.717 E(ANGL)=2642.262 | | E(DIHE)=1836.624 E(IMPR)=179.134 E(VDW )=684.909 E(ELEC)=-21451.461 | | E(HARM)=0.000 E(CDIH)=21.318 E(NCS )=0.000 E(NOE )=92.094 | | 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 1250 steps ----------------------- | E(kin)+E(total)=516.068 E(kin)=72.033 temperature=4.086 | | Etotal =483.509 grad(E)=0.452 E(BOND)=74.726 E(ANGL)=89.499 | | E(DIHE)=23.016 E(IMPR)=12.102 E(VDW )=269.157 E(ELEC)=621.552 | | E(HARM)=0.000 E(CDIH)=6.040 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 | ------------------------------------------------------------------------------- NBONDS: found 753555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3731.779 E(kin)=8722.081 temperature=494.775 | | Etotal =-12453.861 grad(E)=36.331 E(BOND)=3255.043 E(ANGL)=2691.899 | | E(DIHE)=1814.299 E(IMPR)=193.721 E(VDW )=636.200 E(ELEC)=-21162.966 | | E(HARM)=0.000 E(CDIH)=22.251 E(NCS )=0.000 E(NOE )=95.693 | | 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)=-3665.748 E(kin)=8818.849 temperature=500.265 | | Etotal =-12484.597 grad(E)=36.042 E(BOND)=3260.231 E(ANGL)=2657.010 | | E(DIHE)=1819.190 E(IMPR)=185.512 E(VDW )=590.312 E(ELEC)=-21107.254 | | E(HARM)=0.000 E(CDIH)=18.424 E(NCS )=0.000 E(NOE )=91.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.445 E(kin)=66.494 temperature=3.772 | | Etotal =84.499 grad(E)=0.255 E(BOND)=66.764 E(ANGL)=46.077 | | E(DIHE)=8.302 E(IMPR)=5.545 E(VDW )=29.232 E(ELEC)=70.326 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=4.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3865.349 E(kin)=8800.792 temperature=499.240 | | Etotal =-12666.141 grad(E)=36.200 E(BOND)=3319.352 E(ANGL)=2642.829 | | E(DIHE)=1835.953 E(IMPR)=179.379 E(VDW )=681.271 E(ELEC)=-21438.222 | | E(HARM)=0.000 E(CDIH)=21.207 E(NCS )=0.000 E(NOE )=92.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=507.739 E(kin)=71.919 temperature=4.080 | | Etotal =475.796 grad(E)=0.447 E(BOND)=75.369 E(ANGL)=88.271 | | E(DIHE)=22.875 E(IMPR)=11.979 E(VDW )=264.618 E(ELEC)=613.221 | | E(HARM)=0.000 E(CDIH)=6.026 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 753433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3749.393 E(kin)=8823.816 temperature=500.546 | | Etotal =-12573.210 grad(E)=35.869 E(BOND)=3105.604 E(ANGL)=2656.170 | | E(DIHE)=1825.847 E(IMPR)=179.153 E(VDW )=600.338 E(ELEC)=-21054.897 | | E(HARM)=0.000 E(CDIH)=21.601 E(NCS )=0.000 E(NOE )=92.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3687.092 E(kin)=8818.923 temperature=500.269 | | Etotal =-12506.016 grad(E)=36.011 E(BOND)=3243.045 E(ANGL)=2643.460 | | E(DIHE)=1806.456 E(IMPR)=184.818 E(VDW )=626.936 E(ELEC)=-21131.166 | | E(HARM)=0.000 E(CDIH)=21.929 E(NCS )=0.000 E(NOE )=98.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.099 E(kin)=70.431 temperature=3.995 | | Etotal =83.985 grad(E)=0.271 E(BOND)=89.765 E(ANGL)=41.985 | | E(DIHE)=8.591 E(IMPR)=7.435 E(VDW )=30.841 E(ELEC)=67.070 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=10.181 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3858.747 E(kin)=8801.463 temperature=499.278 | | Etotal =-12660.210 grad(E)=36.193 E(BOND)=3316.526 E(ANGL)=2642.852 | | E(DIHE)=1834.861 E(IMPR)=179.581 E(VDW )=679.259 E(ELEC)=-21426.850 | | E(HARM)=0.000 E(CDIH)=21.233 E(NCS )=0.000 E(NOE )=92.327 | | 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 1350 steps ----------------------- | E(kin)+E(total)=499.473 E(kin)=71.946 temperature=4.081 | | Etotal =468.160 grad(E)=0.443 E(BOND)=77.305 E(ANGL)=86.997 | | E(DIHE)=23.187 E(IMPR)=11.887 E(VDW )=259.942 E(ELEC)=604.683 | | E(HARM)=0.000 E(CDIH)=6.019 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3574.024 E(kin)=8714.137 temperature=494.325 | | Etotal =-12288.161 grad(E)=36.717 E(BOND)=3355.508 E(ANGL)=2663.887 | | E(DIHE)=1823.342 E(IMPR)=178.364 E(VDW )=518.799 E(ELEC)=-20936.034 | | E(HARM)=0.000 E(CDIH)=16.368 E(NCS )=0.000 E(NOE )=91.605 | | 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)=-3649.039 E(kin)=8792.873 temperature=498.791 | | Etotal =-12441.912 grad(E)=36.016 E(BOND)=3263.929 E(ANGL)=2604.373 | | E(DIHE)=1825.002 E(IMPR)=177.608 E(VDW )=531.321 E(ELEC)=-20956.233 | | E(HARM)=0.000 E(CDIH)=20.623 E(NCS )=0.000 E(NOE )=91.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.740 E(kin)=63.599 temperature=3.608 | | Etotal =79.492 grad(E)=0.320 E(BOND)=69.865 E(ANGL)=52.909 | | E(DIHE)=4.316 E(IMPR)=5.542 E(VDW )=49.909 E(ELEC)=91.542 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=7.921 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3851.257 E(kin)=8801.157 temperature=499.261 | | Etotal =-12652.414 grad(E)=36.187 E(BOND)=3314.648 E(ANGL)=2641.478 | | E(DIHE)=1834.509 E(IMPR)=179.510 E(VDW )=673.975 E(ELEC)=-21410.042 | | E(HARM)=0.000 E(CDIH)=21.212 E(NCS )=0.000 E(NOE )=92.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=492.131 E(kin)=71.682 temperature=4.066 | | Etotal =461.749 grad(E)=0.441 E(BOND)=77.668 E(ANGL)=86.308 | | E(DIHE)=22.857 E(IMPR)=11.725 E(VDW )=256.903 E(ELEC)=600.425 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=9.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3647.495 E(kin)=8825.526 temperature=500.643 | | Etotal =-12473.020 grad(E)=35.839 E(BOND)=3288.851 E(ANGL)=2595.877 | | E(DIHE)=1803.823 E(IMPR)=190.243 E(VDW )=632.863 E(ELEC)=-21092.492 | | E(HARM)=0.000 E(CDIH)=19.396 E(NCS )=0.000 E(NOE )=88.419 | | 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)=-3602.766 E(kin)=8823.847 temperature=500.548 | | Etotal =-12426.614 grad(E)=35.987 E(BOND)=3257.247 E(ANGL)=2628.114 | | E(DIHE)=1814.609 E(IMPR)=185.553 E(VDW )=603.285 E(ELEC)=-21025.857 | | E(HARM)=0.000 E(CDIH)=16.476 E(NCS )=0.000 E(NOE )=93.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.803 E(kin)=66.740 temperature=3.786 | | Etotal =81.071 grad(E)=0.380 E(BOND)=79.376 E(ANGL)=60.130 | | E(DIHE)=12.218 E(IMPR)=8.180 E(VDW )=43.317 E(ELEC)=75.113 | | E(HARM)=0.000 E(CDIH)=4.541 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3842.688 E(kin)=8801.939 temperature=499.305 | | Etotal =-12644.627 grad(E)=36.180 E(BOND)=3312.668 E(ANGL)=2641.017 | | E(DIHE)=1833.823 E(IMPR)=179.719 E(VDW )=671.538 E(ELEC)=-21396.794 | | E(HARM)=0.000 E(CDIH)=21.048 E(NCS )=0.000 E(NOE )=92.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=485.774 E(kin)=71.637 temperature=4.064 | | Etotal =455.834 grad(E)=0.440 E(BOND)=78.430 E(ANGL)=85.574 | | E(DIHE)=22.864 E(IMPR)=11.673 E(VDW )=252.892 E(ELEC)=594.296 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=9.374 | | 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 753240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3497.086 E(kin)=8778.528 temperature=497.977 | | Etotal =-12275.614 grad(E)=35.733 E(BOND)=3419.007 E(ANGL)=2611.303 | | E(DIHE)=1830.416 E(IMPR)=181.855 E(VDW )=581.386 E(ELEC)=-21000.911 | | E(HARM)=0.000 E(CDIH)=21.808 E(NCS )=0.000 E(NOE )=79.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3572.116 E(kin)=8793.781 temperature=498.843 | | Etotal =-12365.897 grad(E)=36.026 E(BOND)=3256.145 E(ANGL)=2637.393 | | E(DIHE)=1829.539 E(IMPR)=187.424 E(VDW )=631.187 E(ELEC)=-21017.371 | | E(HARM)=0.000 E(CDIH)=19.322 E(NCS )=0.000 E(NOE )=90.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.345 E(kin)=63.766 temperature=3.617 | | Etotal =79.708 grad(E)=0.307 E(BOND)=58.910 E(ANGL)=63.971 | | E(DIHE)=13.088 E(IMPR)=6.972 E(VDW )=56.762 E(ELEC)=80.042 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=4.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3833.669 E(kin)=8801.667 temperature=499.290 | | Etotal =-12635.336 grad(E)=36.175 E(BOND)=3310.784 E(ANGL)=2640.897 | | E(DIHE)=1833.680 E(IMPR)=179.976 E(VDW )=670.192 E(ELEC)=-21384.147 | | E(HARM)=0.000 E(CDIH)=20.991 E(NCS )=0.000 E(NOE )=92.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=480.164 E(kin)=71.404 temperature=4.050 | | Etotal =451.191 grad(E)=0.437 E(BOND)=78.516 E(ANGL)=84.945 | | E(DIHE)=22.620 E(IMPR)=11.630 E(VDW )=248.963 E(ELEC)=588.444 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=9.264 | | 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 752024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3497.708 E(kin)=8896.275 temperature=504.657 | | Etotal =-12393.983 grad(E)=35.755 E(BOND)=3302.009 E(ANGL)=2593.667 | | E(DIHE)=1851.322 E(IMPR)=197.260 E(VDW )=592.435 E(ELEC)=-21029.021 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=85.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3517.065 E(kin)=8817.902 temperature=500.211 | | Etotal =-12334.967 grad(E)=36.014 E(BOND)=3260.374 E(ANGL)=2639.518 | | E(DIHE)=1848.358 E(IMPR)=191.119 E(VDW )=583.201 E(ELEC)=-20968.296 | | E(HARM)=0.000 E(CDIH)=20.569 E(NCS )=0.000 E(NOE )=90.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.337 E(kin)=69.799 temperature=3.959 | | Etotal =71.900 grad(E)=0.374 E(BOND)=69.093 E(ANGL)=47.504 | | E(DIHE)=10.301 E(IMPR)=6.218 E(VDW )=18.215 E(ELEC)=49.271 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=7.842 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3823.456 E(kin)=8802.191 temperature=499.320 | | Etotal =-12625.647 grad(E)=36.170 E(BOND)=3309.158 E(ANGL)=2640.852 | | E(DIHE)=1834.153 E(IMPR)=180.335 E(VDW )=667.386 E(ELEC)=-21370.732 | | E(HARM)=0.000 E(CDIH)=20.977 E(NCS )=0.000 E(NOE )=92.223 | | 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 1550 steps ----------------------- | E(kin)+E(total)=475.678 E(kin)=71.410 temperature=4.051 | | Etotal =447.202 grad(E)=0.436 E(BOND)=78.736 E(ANGL)=83.998 | | E(DIHE)=22.479 E(IMPR)=11.663 E(VDW )=245.418 E(ELEC)=583.587 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=9.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3653.467 E(kin)=8788.441 temperature=498.540 | | Etotal =-12441.909 grad(E)=35.746 E(BOND)=3276.049 E(ANGL)=2674.940 | | E(DIHE)=1832.552 E(IMPR)=199.885 E(VDW )=497.076 E(ELEC)=-21048.302 | | E(HARM)=0.000 E(CDIH)=30.617 E(NCS )=0.000 E(NOE )=95.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3558.597 E(kin)=8831.387 temperature=500.976 | | Etotal =-12389.983 grad(E)=35.928 E(BOND)=3234.997 E(ANGL)=2636.894 | | E(DIHE)=1845.906 E(IMPR)=191.349 E(VDW )=529.872 E(ELEC)=-20939.895 | | E(HARM)=0.000 E(CDIH)=20.823 E(NCS )=0.000 E(NOE )=90.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.138 E(kin)=54.414 temperature=3.087 | | Etotal =75.342 grad(E)=0.212 E(BOND)=59.304 E(ANGL)=46.720 | | E(DIHE)=13.528 E(IMPR)=5.100 E(VDW )=52.845 E(ELEC)=40.509 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=5.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3815.179 E(kin)=8803.103 temperature=499.371 | | Etotal =-12618.283 grad(E)=36.162 E(BOND)=3306.841 E(ANGL)=2640.728 | | E(DIHE)=1834.521 E(IMPR)=180.679 E(VDW )=663.089 E(ELEC)=-21357.268 | | E(HARM)=0.000 E(CDIH)=20.972 E(NCS )=0.000 E(NOE )=92.156 | | 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 1600 steps ----------------------- | E(kin)+E(total)=470.533 E(kin)=71.122 temperature=4.035 | | Etotal =442.266 grad(E)=0.433 E(BOND)=79.259 E(ANGL)=83.090 | | E(DIHE)=22.347 E(IMPR)=11.673 E(VDW )=242.915 E(ELEC)=579.311 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=9.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3683.718 E(kin)=8872.048 temperature=503.282 | | Etotal =-12555.766 grad(E)=35.685 E(BOND)=3260.485 E(ANGL)=2599.972 | | E(DIHE)=1808.884 E(IMPR)=188.148 E(VDW )=642.753 E(ELEC)=-21182.088 | | E(HARM)=0.000 E(CDIH)=24.383 E(NCS )=0.000 E(NOE )=101.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3605.964 E(kin)=8820.128 temperature=500.337 | | Etotal =-12426.092 grad(E)=35.874 E(BOND)=3244.307 E(ANGL)=2641.558 | | E(DIHE)=1820.371 E(IMPR)=187.122 E(VDW )=620.675 E(ELEC)=-21057.108 | | E(HARM)=0.000 E(CDIH)=19.827 E(NCS )=0.000 E(NOE )=97.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.491 E(kin)=42.454 temperature=2.408 | | Etotal =57.117 grad(E)=0.130 E(BOND)=56.965 E(ANGL)=35.823 | | E(DIHE)=12.156 E(IMPR)=8.600 E(VDW )=39.600 E(ELEC)=55.358 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=7.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3808.840 E(kin)=8803.619 temperature=499.401 | | Etotal =-12612.459 grad(E)=36.153 E(BOND)=3304.946 E(ANGL)=2640.754 | | E(DIHE)=1834.092 E(IMPR)=180.874 E(VDW )=661.804 E(ELEC)=-21348.173 | | E(HARM)=0.000 E(CDIH)=20.938 E(NCS )=0.000 E(NOE )=92.307 | | 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 1650 steps ----------------------- | E(kin)+E(total)=464.769 E(kin)=70.486 temperature=3.998 | | Etotal =436.871 grad(E)=0.430 E(BOND)=79.403 E(ANGL)=82.058 | | E(DIHE)=22.240 E(IMPR)=11.644 E(VDW )=239.416 E(ELEC)=572.863 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=9.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3668.302 E(kin)=8760.965 temperature=496.981 | | Etotal =-12429.267 grad(E)=36.046 E(BOND)=3323.625 E(ANGL)=2575.960 | | E(DIHE)=1787.936 E(IMPR)=197.611 E(VDW )=674.071 E(ELEC)=-21129.515 | | E(HARM)=0.000 E(CDIH)=26.171 E(NCS )=0.000 E(NOE )=114.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3670.295 E(kin)=8810.010 temperature=499.763 | | Etotal =-12480.305 grad(E)=35.882 E(BOND)=3243.252 E(ANGL)=2627.235 | | E(DIHE)=1801.696 E(IMPR)=200.576 E(VDW )=733.071 E(ELEC)=-21198.819 | | E(HARM)=0.000 E(CDIH)=21.886 E(NCS )=0.000 E(NOE )=90.797 | | 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)=31.395 E(kin)=58.707 temperature=3.330 | | Etotal =60.801 grad(E)=0.168 E(BOND)=57.111 E(ANGL)=45.785 | | E(DIHE)=14.291 E(IMPR)=8.191 E(VDW )=38.467 E(ELEC)=48.610 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=9.902 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3804.765 E(kin)=8803.807 temperature=499.411 | | Etotal =-12608.572 grad(E)=36.145 E(BOND)=3303.131 E(ANGL)=2640.356 | | E(DIHE)=1833.139 E(IMPR)=181.454 E(VDW )=663.900 E(ELEC)=-21343.780 | | E(HARM)=0.000 E(CDIH)=20.965 E(NCS )=0.000 E(NOE )=92.263 | | 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 1700 steps ----------------------- | E(kin)+E(total)=458.513 E(kin)=70.176 temperature=3.981 | | Etotal =431.103 grad(E)=0.427 E(BOND)=79.524 E(ANGL)=81.255 | | E(DIHE)=22.717 E(IMPR)=12.027 E(VDW )=236.268 E(ELEC)=565.001 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=9.156 | | 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 747225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3624.129 E(kin)=8834.618 temperature=501.159 | | Etotal =-12458.747 grad(E)=35.852 E(BOND)=3220.958 E(ANGL)=2560.310 | | E(DIHE)=1804.195 E(IMPR)=195.373 E(VDW )=498.054 E(ELEC)=-20858.426 | | E(HARM)=0.000 E(CDIH)=18.395 E(NCS )=0.000 E(NOE )=102.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3629.127 E(kin)=8810.002 temperature=499.763 | | Etotal =-12439.129 grad(E)=35.900 E(BOND)=3238.176 E(ANGL)=2628.741 | | E(DIHE)=1801.772 E(IMPR)=190.195 E(VDW )=622.667 E(ELEC)=-21041.870 | | E(HARM)=0.000 E(CDIH)=19.843 E(NCS )=0.000 E(NOE )=101.348 | | 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)=21.095 E(kin)=45.960 temperature=2.607 | | Etotal =46.389 grad(E)=0.198 E(BOND)=59.661 E(ANGL)=42.084 | | E(DIHE)=3.806 E(IMPR)=8.043 E(VDW )=50.157 E(ELEC)=71.476 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=9.636 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3799.747 E(kin)=8803.984 temperature=499.421 | | Etotal =-12603.731 grad(E)=36.138 E(BOND)=3301.275 E(ANGL)=2640.024 | | E(DIHE)=1832.243 E(IMPR)=181.704 E(VDW )=662.722 E(ELEC)=-21335.154 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=92.522 | | 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 1750 steps ----------------------- | E(kin)+E(total)=452.875 E(kin)=69.608 temperature=3.949 | | Etotal =425.909 grad(E)=0.424 E(BOND)=79.763 E(ANGL)=80.425 | | E(DIHE)=23.001 E(IMPR)=12.020 E(VDW )=233.124 E(ELEC)=559.268 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=9.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3557.812 E(kin)=8769.003 temperature=497.437 | | Etotal =-12326.815 grad(E)=36.287 E(BOND)=3337.716 E(ANGL)=2629.018 | | E(DIHE)=1813.061 E(IMPR)=183.646 E(VDW )=535.447 E(ELEC)=-20959.233 | | E(HARM)=0.000 E(CDIH)=21.920 E(NCS )=0.000 E(NOE )=111.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3566.601 E(kin)=8805.855 temperature=499.527 | | Etotal =-12372.455 grad(E)=35.965 E(BOND)=3242.681 E(ANGL)=2633.363 | | E(DIHE)=1807.161 E(IMPR)=191.453 E(VDW )=491.225 E(ELEC)=-20854.910 | | E(HARM)=0.000 E(CDIH)=18.880 E(NCS )=0.000 E(NOE )=97.690 | | 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)=31.516 E(kin)=48.934 temperature=2.776 | | Etotal =50.431 grad(E)=0.180 E(BOND)=55.994 E(ANGL)=42.334 | | E(DIHE)=7.822 E(IMPR)=4.648 E(VDW )=53.499 E(ELEC)=70.873 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=5.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3793.270 E(kin)=8804.036 temperature=499.424 | | Etotal =-12597.306 grad(E)=36.134 E(BOND)=3299.648 E(ANGL)=2639.839 | | E(DIHE)=1831.546 E(IMPR)=181.975 E(VDW )=657.958 E(ELEC)=-21321.814 | | E(HARM)=0.000 E(CDIH)=20.876 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 1800 steps ----------------------- | E(kin)+E(total)=448.213 E(kin)=69.118 temperature=3.921 | | Etotal =421.752 grad(E)=0.420 E(BOND)=79.782 E(ANGL)=79.621 | | E(DIHE)=23.087 E(IMPR)=11.985 E(VDW )=231.756 E(ELEC)=557.190 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=9.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3612.478 E(kin)=8780.628 temperature=498.096 | | Etotal =-12393.106 grad(E)=35.965 E(BOND)=3230.306 E(ANGL)=2686.912 | | E(DIHE)=1833.463 E(IMPR)=189.058 E(VDW )=658.979 E(ELEC)=-21114.442 | | E(HARM)=0.000 E(CDIH)=18.044 E(NCS )=0.000 E(NOE )=104.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3619.106 E(kin)=8819.891 temperature=500.324 | | Etotal =-12438.997 grad(E)=35.909 E(BOND)=3237.863 E(ANGL)=2609.659 | | E(DIHE)=1819.919 E(IMPR)=183.571 E(VDW )=631.389 E(ELEC)=-21039.469 | | E(HARM)=0.000 E(CDIH)=20.762 E(NCS )=0.000 E(NOE )=97.309 | | 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)=29.302 E(kin)=54.333 temperature=3.082 | | Etotal =55.967 grad(E)=0.275 E(BOND)=58.870 E(ANGL)=30.625 | | E(DIHE)=5.642 E(IMPR)=7.092 E(VDW )=37.387 E(ELEC)=63.970 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=9.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3788.563 E(kin)=8804.465 temperature=499.449 | | Etotal =-12593.028 grad(E)=36.127 E(BOND)=3297.978 E(ANGL)=2639.023 | | E(DIHE)=1831.232 E(IMPR)=182.018 E(VDW )=657.240 E(ELEC)=-21314.183 | | E(HARM)=0.000 E(CDIH)=20.873 E(NCS )=0.000 E(NOE )=92.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=443.042 E(kin)=68.809 temperature=3.903 | | Etotal =416.906 grad(E)=0.419 E(BOND)=79.920 E(ANGL)=78.850 | | E(DIHE)=22.870 E(IMPR)=11.882 E(VDW )=228.726 E(ELEC)=551.613 | | E(HARM)=0.000 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=9.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3636.956 E(kin)=8763.574 temperature=497.129 | | Etotal =-12400.529 grad(E)=36.143 E(BOND)=3275.704 E(ANGL)=2650.496 | | E(DIHE)=1849.602 E(IMPR)=172.886 E(VDW )=674.138 E(ELEC)=-21155.248 | | E(HARM)=0.000 E(CDIH)=24.765 E(NCS )=0.000 E(NOE )=107.128 | | 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)=-3662.294 E(kin)=8817.969 temperature=500.215 | | Etotal =-12480.263 grad(E)=35.818 E(BOND)=3229.568 E(ANGL)=2611.000 | | E(DIHE)=1840.789 E(IMPR)=176.646 E(VDW )=639.362 E(ELEC)=-21099.373 | | E(HARM)=0.000 E(CDIH)=18.881 E(NCS )=0.000 E(NOE )=102.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.758 E(kin)=55.561 temperature=3.152 | | Etotal =55.946 grad(E)=0.185 E(BOND)=49.230 E(ANGL)=37.785 | | E(DIHE)=10.679 E(IMPR)=6.540 E(VDW )=31.529 E(ELEC)=39.072 | | E(HARM)=0.000 E(CDIH)=3.632 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 1900 steps ----------------------------- | E(kin)+E(total)=-3785.240 E(kin)=8804.820 temperature=499.469 | | Etotal =-12590.060 grad(E)=36.119 E(BOND)=3296.178 E(ANGL)=2638.286 | | E(DIHE)=1831.483 E(IMPR)=181.876 E(VDW )=656.769 E(ELEC)=-21308.530 | | E(HARM)=0.000 E(CDIH)=20.821 E(NCS )=0.000 E(NOE )=93.056 | | 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 1900 steps ----------------------- | E(kin)+E(total)=437.671 E(kin)=68.527 temperature=3.887 | | Etotal =411.880 grad(E)=0.417 E(BOND)=80.018 E(ANGL)=78.176 | | E(DIHE)=22.685 E(IMPR)=11.804 E(VDW )=225.772 E(ELEC)=545.429 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=9.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3578.303 E(kin)=8829.551 temperature=500.872 | | Etotal =-12407.854 grad(E)=36.005 E(BOND)=3135.004 E(ANGL)=2652.007 | | E(DIHE)=1840.416 E(IMPR)=187.296 E(VDW )=519.788 E(ELEC)=-20857.474 | | E(HARM)=0.000 E(CDIH)=17.189 E(NCS )=0.000 E(NOE )=97.920 | | 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)=-3565.197 E(kin)=8807.893 temperature=499.643 | | Etotal =-12373.090 grad(E)=35.949 E(BOND)=3233.791 E(ANGL)=2620.931 | | E(DIHE)=1835.717 E(IMPR)=177.960 E(VDW )=612.306 E(ELEC)=-20963.979 | | E(HARM)=0.000 E(CDIH)=19.764 E(NCS )=0.000 E(NOE )=90.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.954 E(kin)=57.409 temperature=3.257 | | Etotal =58.147 grad(E)=0.206 E(BOND)=58.652 E(ANGL)=42.618 | | E(DIHE)=6.847 E(IMPR)=5.381 E(VDW )=71.515 E(ELEC)=75.944 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=7.594 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-3779.598 E(kin)=8804.899 temperature=499.473 | | Etotal =-12584.497 grad(E)=36.115 E(BOND)=3294.578 E(ANGL)=2637.841 | | E(DIHE)=1831.592 E(IMPR)=181.776 E(VDW )=655.629 E(ELEC)=-21299.695 | | E(HARM)=0.000 E(CDIH)=20.794 E(NCS )=0.000 E(NOE )=92.989 | | 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 1950 steps ----------------------- | E(kin)+E(total)=433.455 E(kin)=68.266 temperature=3.873 | | Etotal =408.115 grad(E)=0.414 E(BOND)=80.150 E(ANGL)=77.517 | | E(DIHE)=22.429 E(IMPR)=11.700 E(VDW )=223.264 E(ELEC)=541.274 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=9.376 | | 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 742333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3433.299 E(kin)=8800.172 temperature=499.205 | | Etotal =-12233.471 grad(E)=36.463 E(BOND)=3205.408 E(ANGL)=2696.097 | | E(DIHE)=1810.063 E(IMPR)=190.243 E(VDW )=468.222 E(ELEC)=-20706.472 | | E(HARM)=0.000 E(CDIH)=21.006 E(NCS )=0.000 E(NOE )=81.963 | | 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)=-3502.899 E(kin)=8797.413 temperature=499.049 | | Etotal =-12300.312 grad(E)=36.042 E(BOND)=3243.984 E(ANGL)=2633.341 | | E(DIHE)=1831.556 E(IMPR)=180.941 E(VDW )=492.107 E(ELEC)=-20788.369 | | E(HARM)=0.000 E(CDIH)=17.414 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.328 E(kin)=47.948 temperature=2.720 | | Etotal =60.543 grad(E)=0.217 E(BOND)=50.883 E(ANGL)=44.769 | | E(DIHE)=9.328 E(IMPR)=4.834 E(VDW )=24.742 E(ELEC)=46.914 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=8.478 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3772.681 E(kin)=8804.712 temperature=499.463 | | Etotal =-12577.392 grad(E)=36.113 E(BOND)=3293.313 E(ANGL)=2637.728 | | E(DIHE)=1831.591 E(IMPR)=181.755 E(VDW )=651.541 E(ELEC)=-21286.912 | | E(HARM)=0.000 E(CDIH)=20.709 E(NCS )=0.000 E(NOE )=92.882 | | 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 2000 steps ----------------------- | E(kin)+E(total)=430.237 E(kin)=67.843 temperature=3.848 | | Etotal =405.529 grad(E)=0.410 E(BOND)=79.941 E(ANGL)=76.872 | | E(DIHE)=22.196 E(IMPR)=11.579 E(VDW )=221.963 E(ELEC)=540.446 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=9.378 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.03013 0.02082 0.07360 ang. mom. [amu A/ps] : 97056.86570-394845.77272 -45423.82000 kin. ener. [Kcal/mol] : 2.38795 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/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 14992 exclusions, 5043 interactions(1-4) and 9949 GB exclusions NBONDS: found 742015 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)=-872.744 E(kin)=8691.672 temperature=493.050 | | Etotal =-9564.417 grad(E)=45.242 E(BOND)=4529.158 E(ANGL)=2758.596 | | E(DIHE)=3016.771 E(IMPR)=266.340 E(VDW )=468.222 E(ELEC)=-20706.472 | | E(HARM)=0.000 E(CDIH)=21.006 E(NCS )=0.000 E(NOE )=81.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2080.614 E(kin)=8796.072 temperature=498.972 | | Etotal =-10876.686 grad(E)=39.897 E(BOND)=3249.641 E(ANGL)=2648.115 | | E(DIHE)=2936.486 E(IMPR)=225.351 E(VDW )=509.148 E(ELEC)=-20567.978 | | E(HARM)=0.000 E(CDIH)=23.288 E(NCS )=0.000 E(NOE )=99.262 | | 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)=-1856.567 E(kin)=8955.208 temperature=508.000 | | Etotal =-10811.774 grad(E)=39.837 E(BOND)=3404.248 E(ANGL)=2569.666 | | E(DIHE)=2945.495 E(IMPR)=224.693 E(VDW )=510.098 E(ELEC)=-20589.656 | | E(HARM)=0.000 E(CDIH)=23.338 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=295.082 E(kin)=252.414 temperature=14.319 | | Etotal =218.660 grad(E)=1.263 E(BOND)=158.094 E(ANGL)=88.205 | | E(DIHE)=28.510 E(IMPR)=11.266 E(VDW )=17.627 E(ELEC)=50.301 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=8.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2132.295 E(kin)=8815.186 temperature=500.057 | | Etotal =-10947.480 grad(E)=38.909 E(BOND)=3310.442 E(ANGL)=2628.593 | | E(DIHE)=2885.621 E(IMPR)=198.442 E(VDW )=576.283 E(ELEC)=-20685.006 | | E(HARM)=0.000 E(CDIH)=33.394 E(NCS )=0.000 E(NOE )=104.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2095.608 E(kin)=8818.638 temperature=500.253 | | Etotal =-10914.246 grad(E)=39.464 E(BOND)=3340.821 E(ANGL)=2577.742 | | E(DIHE)=2917.771 E(IMPR)=217.303 E(VDW )=529.512 E(ELEC)=-20629.588 | | E(HARM)=0.000 E(CDIH)=25.421 E(NCS )=0.000 E(NOE )=106.773 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.994 E(kin)=87.156 temperature=4.944 | | Etotal =91.745 grad(E)=0.546 E(BOND)=85.111 E(ANGL)=56.801 | | E(DIHE)=13.901 E(IMPR)=9.427 E(VDW )=38.314 E(ELEC)=68.864 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1976.087 E(kin)=8886.923 temperature=504.126 | | Etotal =-10863.010 grad(E)=39.651 E(BOND)=3372.535 E(ANGL)=2573.704 | | E(DIHE)=2931.633 E(IMPR)=220.998 E(VDW )=519.805 E(ELEC)=-20609.622 | | E(HARM)=0.000 E(CDIH)=24.379 E(NCS )=0.000 E(NOE )=103.558 | | 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 100 steps ----------------------- | E(kin)+E(total)=240.837 E(kin)=200.792 temperature=11.390 | | Etotal =175.328 grad(E)=0.990 E(BOND)=130.861 E(ANGL)=74.294 | | E(DIHE)=26.366 E(IMPR)=11.025 E(VDW )=31.362 E(ELEC)=63.521 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=7.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2268.499 E(kin)=8948.187 temperature=507.601 | | Etotal =-11216.686 grad(E)=38.536 E(BOND)=3206.880 E(ANGL)=2495.034 | | E(DIHE)=2871.444 E(IMPR)=212.531 E(VDW )=612.330 E(ELEC)=-20742.121 | | E(HARM)=0.000 E(CDIH)=17.734 E(NCS )=0.000 E(NOE )=109.482 | | 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)=-2174.034 E(kin)=8834.509 temperature=501.153 | | Etotal =-11008.544 grad(E)=39.357 E(BOND)=3325.126 E(ANGL)=2559.095 | | E(DIHE)=2879.834 E(IMPR)=212.726 E(VDW )=569.317 E(ELEC)=-20691.569 | | E(HARM)=0.000 E(CDIH)=25.336 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)=54.329 E(kin)=79.883 temperature=4.531 | | Etotal =101.897 grad(E)=0.462 E(BOND)=69.096 E(ANGL)=69.743 | | E(DIHE)=15.277 E(IMPR)=9.417 E(VDW )=33.640 E(ELEC)=67.978 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=9.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2042.070 E(kin)=8869.452 temperature=503.135 | | Etotal =-10911.521 grad(E)=39.553 E(BOND)=3356.732 E(ANGL)=2568.834 | | E(DIHE)=2914.367 E(IMPR)=218.241 E(VDW )=536.309 E(ELEC)=-20636.938 | | E(HARM)=0.000 E(CDIH)=24.698 E(NCS )=0.000 E(NOE )=106.236 | | 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 150 steps ----------------------- | E(kin)+E(total)=219.908 E(kin)=172.093 temperature=9.762 | | Etotal =169.295 grad(E)=0.863 E(BOND)=116.221 E(ANGL)=73.133 | | E(DIHE)=33.727 E(IMPR)=11.216 E(VDW )=39.720 E(ELEC)=75.648 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=9.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2395.184 E(kin)=8893.105 temperature=504.477 | | Etotal =-11288.289 grad(E)=38.572 E(BOND)=3231.977 E(ANGL)=2461.906 | | E(DIHE)=2889.885 E(IMPR)=227.843 E(VDW )=629.898 E(ELEC)=-20841.969 | | E(HARM)=0.000 E(CDIH)=22.029 E(NCS )=0.000 E(NOE )=90.142 | | 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)=-2254.643 E(kin)=8828.702 temperature=500.823 | | Etotal =-11083.345 grad(E)=39.189 E(BOND)=3300.009 E(ANGL)=2558.768 | | E(DIHE)=2878.280 E(IMPR)=222.890 E(VDW )=603.492 E(ELEC)=-20773.478 | | E(HARM)=0.000 E(CDIH)=21.999 E(NCS )=0.000 E(NOE )=104.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.083 E(kin)=79.852 temperature=4.530 | | Etotal =105.075 grad(E)=0.472 E(BOND)=60.034 E(ANGL)=51.482 | | E(DIHE)=9.717 E(IMPR)=8.421 E(VDW )=23.479 E(ELEC)=60.824 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=12.974 | | 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)=-2095.213 E(kin)=8859.264 temperature=502.557 | | Etotal =-10954.477 grad(E)=39.462 E(BOND)=3342.551 E(ANGL)=2566.318 | | E(DIHE)=2905.345 E(IMPR)=219.403 E(VDW )=553.104 E(ELEC)=-20671.073 | | E(HARM)=0.000 E(CDIH)=24.024 E(NCS )=0.000 E(NOE )=105.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.942 E(kin)=155.297 temperature=8.810 | | Etotal =172.602 grad(E)=0.799 E(BOND)=107.864 E(ANGL)=68.505 | | E(DIHE)=33.480 E(IMPR)=10.777 E(VDW )=46.555 E(ELEC)=93.340 | | E(HARM)=0.000 E(CDIH)=5.815 E(NCS )=0.000 E(NOE )=10.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.03500 -0.00900 0.00515 ang. mom. [amu A/ps] : 54732.58746 -89808.50815-102553.84919 kin. ener. [Kcal/mol] : 0.47088 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2799.458 E(kin)=8400.666 temperature=476.542 | | Etotal =-11200.124 grad(E)=37.981 E(BOND)=3169.162 E(ANGL)=2521.749 | | E(DIHE)=2889.885 E(IMPR)=318.980 E(VDW )=629.898 E(ELEC)=-20841.969 | | E(HARM)=0.000 E(CDIH)=22.029 E(NCS )=0.000 E(NOE )=90.142 | | 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 741259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3183.778 E(kin)=8341.753 temperature=473.200 | | Etotal =-11525.531 grad(E)=36.406 E(BOND)=2932.439 E(ANGL)=2401.972 | | E(DIHE)=2886.230 E(IMPR)=247.466 E(VDW )=530.206 E(ELEC)=-20646.259 | | E(HARM)=0.000 E(CDIH)=14.908 E(NCS )=0.000 E(NOE )=107.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3155.820 E(kin)=8415.767 temperature=477.399 | | Etotal =-11571.587 grad(E)=36.332 E(BOND)=2967.139 E(ANGL)=2357.924 | | E(DIHE)=2879.141 E(IMPR)=258.934 E(VDW )=571.868 E(ELEC)=-20725.252 | | E(HARM)=0.000 E(CDIH)=17.437 E(NCS )=0.000 E(NOE )=101.223 | | 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)=101.556 E(kin)=99.310 temperature=5.634 | | Etotal =71.619 grad(E)=0.419 E(BOND)=58.094 E(ANGL)=59.022 | | E(DIHE)=11.401 E(IMPR)=20.398 E(VDW )=27.785 E(ELEC)=68.000 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=8.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3173.451 E(kin)=8239.377 temperature=467.393 | | Etotal =-11412.828 grad(E)=36.746 E(BOND)=3053.126 E(ANGL)=2383.265 | | E(DIHE)=2885.241 E(IMPR)=255.080 E(VDW )=588.278 E(ELEC)=-20704.140 | | E(HARM)=0.000 E(CDIH)=22.598 E(NCS )=0.000 E(NOE )=103.721 | | 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)=-3169.797 E(kin)=8371.318 temperature=474.878 | | Etotal =-11541.115 grad(E)=36.276 E(BOND)=2968.580 E(ANGL)=2346.340 | | E(DIHE)=2876.961 E(IMPR)=246.768 E(VDW )=563.577 E(ELEC)=-20667.619 | | E(HARM)=0.000 E(CDIH)=20.403 E(NCS )=0.000 E(NOE )=103.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.114 E(kin)=55.795 temperature=3.165 | | Etotal =55.478 grad(E)=0.213 E(BOND)=38.879 E(ANGL)=39.526 | | E(DIHE)=9.257 E(IMPR)=5.741 E(VDW )=27.203 E(ELEC)=35.354 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=9.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3162.808 E(kin)=8393.543 temperature=476.138 | | Etotal =-11556.351 grad(E)=36.304 E(BOND)=2967.859 E(ANGL)=2352.132 | | E(DIHE)=2878.051 E(IMPR)=252.851 E(VDW )=567.723 E(ELEC)=-20696.436 | | E(HARM)=0.000 E(CDIH)=18.920 E(NCS )=0.000 E(NOE )=102.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=73.679 E(kin)=83.557 temperature=4.740 | | Etotal =65.846 grad(E)=0.334 E(BOND)=49.434 E(ANGL)=50.562 | | E(DIHE)=10.442 E(IMPR)=16.172 E(VDW )=27.806 E(ELEC)=61.379 | | E(HARM)=0.000 E(CDIH)=5.200 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 | ------------------------------------------------------------------------------- NBONDS: found 738412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2919.813 E(kin)=8448.925 temperature=479.280 | | Etotal =-11368.739 grad(E)=36.604 E(BOND)=2966.148 E(ANGL)=2316.947 | | E(DIHE)=2929.491 E(IMPR)=248.472 E(VDW )=594.195 E(ELEC)=-20541.913 | | E(HARM)=0.000 E(CDIH)=20.186 E(NCS )=0.000 E(NOE )=97.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3083.131 E(kin)=8347.201 temperature=473.509 | | Etotal =-11430.332 grad(E)=36.395 E(BOND)=2958.964 E(ANGL)=2357.880 | | E(DIHE)=2893.450 E(IMPR)=260.306 E(VDW )=570.751 E(ELEC)=-20595.755 | | E(HARM)=0.000 E(CDIH)=23.572 E(NCS )=0.000 E(NOE )=100.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.917 E(kin)=51.804 temperature=2.939 | | Etotal =98.504 grad(E)=0.238 E(BOND)=44.125 E(ANGL)=25.954 | | E(DIHE)=12.869 E(IMPR)=8.915 E(VDW )=29.675 E(ELEC)=67.501 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=6.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3136.249 E(kin)=8378.095 temperature=475.262 | | Etotal =-11514.345 grad(E)=36.334 E(BOND)=2964.894 E(ANGL)=2354.048 | | E(DIHE)=2883.184 E(IMPR)=255.336 E(VDW )=568.732 E(ELEC)=-20662.875 | | E(HARM)=0.000 E(CDIH)=20.471 E(NCS )=0.000 E(NOE )=101.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=83.372 E(kin)=77.629 temperature=4.404 | | Etotal =98.254 grad(E)=0.308 E(BOND)=47.914 E(ANGL)=44.003 | | E(DIHE)=13.438 E(IMPR)=14.601 E(VDW )=28.478 E(ELEC)=79.265 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=7.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2911.449 E(kin)=8391.550 temperature=476.025 | | Etotal =-11303.000 grad(E)=36.517 E(BOND)=2981.387 E(ANGL)=2453.811 | | E(DIHE)=2913.979 E(IMPR)=261.019 E(VDW )=445.228 E(ELEC)=-20470.113 | | E(HARM)=0.000 E(CDIH)=12.725 E(NCS )=0.000 E(NOE )=98.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2928.145 E(kin)=8371.799 temperature=474.905 | | Etotal =-11299.944 grad(E)=36.486 E(BOND)=2979.827 E(ANGL)=2407.076 | | E(DIHE)=2902.901 E(IMPR)=263.612 E(VDW )=546.484 E(ELEC)=-20516.256 | | E(HARM)=0.000 E(CDIH)=18.605 E(NCS )=0.000 E(NOE )=97.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.986 E(kin)=49.515 temperature=2.809 | | Etotal =51.851 grad(E)=0.271 E(BOND)=46.814 E(ANGL)=36.198 | | E(DIHE)=13.905 E(IMPR)=7.357 E(VDW )=36.310 E(ELEC)=52.285 | | E(HARM)=0.000 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3084.223 E(kin)=8376.521 temperature=475.173 | | Etotal =-11460.744 grad(E)=36.372 E(BOND)=2968.627 E(ANGL)=2367.305 | | E(DIHE)=2888.113 E(IMPR)=257.405 E(VDW )=563.170 E(ELEC)=-20626.221 | | E(HARM)=0.000 E(CDIH)=20.004 E(NCS )=0.000 E(NOE )=100.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.946 E(kin)=71.694 temperature=4.067 | | Etotal =128.574 grad(E)=0.306 E(BOND)=48.078 E(ANGL)=48.031 | | E(DIHE)=16.021 E(IMPR)=13.648 E(VDW )=32.104 E(ELEC)=97.089 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=7.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.04360 -0.00935 -0.08114 ang. mom. [amu A/ps] : 78772.97698 -87758.61553 111536.74946 kin. ener. [Kcal/mol] : 3.02895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3192.671 E(kin)=7997.608 temperature=453.678 | | Etotal =-11190.278 grad(E)=36.086 E(BOND)=2928.344 E(ANGL)=2515.167 | | E(DIHE)=2913.979 E(IMPR)=365.427 E(VDW )=445.228 E(ELEC)=-20470.113 | | E(HARM)=0.000 E(CDIH)=12.725 E(NCS )=0.000 E(NOE )=98.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3783.393 E(kin)=7953.262 temperature=451.163 | | Etotal =-11736.655 grad(E)=34.416 E(BOND)=2703.325 E(ANGL)=2172.184 | | E(DIHE)=2902.620 E(IMPR)=296.401 E(VDW )=507.350 E(ELEC)=-20429.885 | | E(HARM)=0.000 E(CDIH)=18.160 E(NCS )=0.000 E(NOE )=93.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3671.649 E(kin)=8002.878 temperature=453.977 | | Etotal =-11674.527 grad(E)=34.460 E(BOND)=2746.702 E(ANGL)=2246.647 | | E(DIHE)=2895.888 E(IMPR)=306.388 E(VDW )=469.837 E(ELEC)=-20461.531 | | E(HARM)=0.000 E(CDIH)=18.429 E(NCS )=0.000 E(NOE )=103.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.665 E(kin)=96.009 temperature=5.446 | | Etotal =106.033 grad(E)=0.398 E(BOND)=47.663 E(ANGL)=67.059 | | E(DIHE)=8.756 E(IMPR)=18.806 E(VDW )=14.579 E(ELEC)=50.783 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=7.360 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 736791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3934.663 E(kin)=7957.191 temperature=451.385 | | Etotal =-11891.854 grad(E)=34.323 E(BOND)=2683.680 E(ANGL)=2169.371 | | E(DIHE)=2882.467 E(IMPR)=267.018 E(VDW )=624.280 E(ELEC)=-20632.952 | | E(HARM)=0.000 E(CDIH)=25.961 E(NCS )=0.000 E(NOE )=88.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3895.053 E(kin)=7951.396 temperature=451.057 | | Etotal =-11846.449 grad(E)=34.245 E(BOND)=2717.670 E(ANGL)=2202.996 | | E(DIHE)=2880.496 E(IMPR)=281.460 E(VDW )=563.298 E(ELEC)=-20607.421 | | E(HARM)=0.000 E(CDIH)=19.802 E(NCS )=0.000 E(NOE )=95.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.681 E(kin)=47.671 temperature=2.704 | | Etotal =62.371 grad(E)=0.220 E(BOND)=38.186 E(ANGL)=32.868 | | E(DIHE)=10.340 E(IMPR)=6.337 E(VDW )=35.006 E(ELEC)=69.280 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3783.351 E(kin)=7977.137 temperature=452.517 | | Etotal =-11760.488 grad(E)=34.353 E(BOND)=2732.186 E(ANGL)=2224.822 | | E(DIHE)=2888.192 E(IMPR)=293.924 E(VDW )=516.568 E(ELEC)=-20534.476 | | E(HARM)=0.000 E(CDIH)=19.116 E(NCS )=0.000 E(NOE )=99.181 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.416 E(kin)=80.048 temperature=4.541 | | Etotal =122.294 grad(E)=0.339 E(BOND)=45.559 E(ANGL)=57.140 | | E(DIHE)=12.289 E(IMPR)=18.769 E(VDW )=53.877 E(ELEC)=94.922 | | E(HARM)=0.000 E(CDIH)=5.152 E(NCS )=0.000 E(NOE )=7.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 737642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3843.662 E(kin)=7980.360 temperature=452.700 | | Etotal =-11824.022 grad(E)=34.060 E(BOND)=2669.518 E(ANGL)=2166.708 | | E(DIHE)=2898.935 E(IMPR)=294.759 E(VDW )=591.414 E(ELEC)=-20560.142 | | E(HARM)=0.000 E(CDIH)=14.676 E(NCS )=0.000 E(NOE )=100.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3916.562 E(kin)=7920.621 temperature=449.311 | | Etotal =-11837.182 grad(E)=34.234 E(BOND)=2721.855 E(ANGL)=2166.382 | | E(DIHE)=2873.974 E(IMPR)=290.191 E(VDW )=553.640 E(ELEC)=-20567.322 | | E(HARM)=0.000 E(CDIH)=17.505 E(NCS )=0.000 E(NOE )=106.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.140 E(kin)=38.607 temperature=2.190 | | Etotal =56.892 grad(E)=0.225 E(BOND)=35.640 E(ANGL)=20.682 | | E(DIHE)=8.626 E(IMPR)=9.738 E(VDW )=44.631 E(ELEC)=81.992 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3827.754 E(kin)=7958.298 temperature=451.448 | | Etotal =-11786.053 grad(E)=34.313 E(BOND)=2728.742 E(ANGL)=2205.342 | | E(DIHE)=2883.453 E(IMPR)=292.680 E(VDW )=528.925 E(ELEC)=-20545.425 | | E(HARM)=0.000 E(CDIH)=18.579 E(NCS )=0.000 E(NOE )=101.651 | | 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 150 steps ----------------------- | E(kin)+E(total)=151.949 E(kin)=74.017 temperature=4.199 | | Etotal =111.160 grad(E)=0.311 E(BOND)=42.789 E(ANGL)=55.481 | | E(DIHE)=13.054 E(IMPR)=16.418 E(VDW )=53.894 E(ELEC)=92.128 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=7.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 739077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3876.834 E(kin)=7979.038 temperature=452.625 | | Etotal =-11855.872 grad(E)=34.134 E(BOND)=2687.921 E(ANGL)=2207.063 | | E(DIHE)=2846.390 E(IMPR)=282.332 E(VDW )=548.734 E(ELEC)=-20535.069 | | E(HARM)=0.000 E(CDIH)=18.505 E(NCS )=0.000 E(NOE )=88.251 | | 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)=-3885.600 E(kin)=7937.722 temperature=450.281 | | Etotal =-11823.322 grad(E)=34.232 E(BOND)=2716.913 E(ANGL)=2195.241 | | E(DIHE)=2876.258 E(IMPR)=299.276 E(VDW )=610.007 E(ELEC)=-20633.602 | | E(HARM)=0.000 E(CDIH)=16.890 E(NCS )=0.000 E(NOE )=95.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.462 E(kin)=38.933 temperature=2.209 | | Etotal =45.024 grad(E)=0.191 E(BOND)=30.002 E(ANGL)=25.375 | | E(DIHE)=11.778 E(IMPR)=12.258 E(VDW )=27.694 E(ELEC)=46.378 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=4.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3842.216 E(kin)=7953.154 temperature=451.157 | | Etotal =-11795.370 grad(E)=34.293 E(BOND)=2725.785 E(ANGL)=2202.817 | | E(DIHE)=2881.654 E(IMPR)=294.329 E(VDW )=549.195 E(ELEC)=-20567.469 | | E(HARM)=0.000 E(CDIH)=18.157 E(NCS )=0.000 E(NOE )=100.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.818 E(kin)=67.581 temperature=3.834 | | Etotal =100.173 grad(E)=0.288 E(BOND)=40.304 E(ANGL)=49.887 | | E(DIHE)=13.122 E(IMPR)=15.744 E(VDW )=60.023 E(ELEC)=91.440 | | E(HARM)=0.000 E(CDIH)=4.989 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.00514 -0.00994 -0.01940 ang. mom. [amu A/ps] :-272763.85444 152339.66276-136749.47119 kin. ener. [Kcal/mol] : 0.17718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4146.474 E(kin)=7585.903 temperature=430.324 | | Etotal =-11732.378 grad(E)=33.791 E(BOND)=2638.952 E(ANGL)=2266.593 | | E(DIHE)=2846.390 E(IMPR)=395.265 E(VDW )=548.734 E(ELEC)=-20535.069 | | E(HARM)=0.000 E(CDIH)=18.505 E(NCS )=0.000 E(NOE )=88.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4762.401 E(kin)=7496.318 temperature=425.242 | | Etotal =-12258.719 grad(E)=32.693 E(BOND)=2474.941 E(ANGL)=2049.453 | | E(DIHE)=2886.019 E(IMPR)=349.870 E(VDW )=438.351 E(ELEC)=-20595.224 | | E(HARM)=0.000 E(CDIH)=26.734 E(NCS )=0.000 E(NOE )=111.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4533.367 E(kin)=7564.964 temperature=429.136 | | Etotal =-12098.332 grad(E)=33.237 E(BOND)=2564.761 E(ANGL)=2144.718 | | E(DIHE)=2855.902 E(IMPR)=343.199 E(VDW )=514.386 E(ELEC)=-20641.735 | | E(HARM)=0.000 E(CDIH)=18.532 E(NCS )=0.000 E(NOE )=101.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.011 E(kin)=61.241 temperature=3.474 | | Etotal =135.015 grad(E)=0.278 E(BOND)=53.856 E(ANGL)=52.367 | | E(DIHE)=12.646 E(IMPR)=11.339 E(VDW )=74.020 E(ELEC)=38.674 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=7.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4727.703 E(kin)=7518.472 temperature=426.498 | | Etotal =-12246.175 grad(E)=32.822 E(BOND)=2563.287 E(ANGL)=2066.144 | | E(DIHE)=2885.647 E(IMPR)=298.475 E(VDW )=513.138 E(ELEC)=-20684.432 | | E(HARM)=0.000 E(CDIH)=19.520 E(NCS )=0.000 E(NOE )=92.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4732.385 E(kin)=7487.592 temperature=424.747 | | Etotal =-12219.977 grad(E)=33.009 E(BOND)=2538.412 E(ANGL)=2076.871 | | E(DIHE)=2893.142 E(IMPR)=314.382 E(VDW )=491.141 E(ELEC)=-20656.307 | | E(HARM)=0.000 E(CDIH)=17.195 E(NCS )=0.000 E(NOE )=105.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.547 E(kin)=59.437 temperature=3.372 | | Etotal =64.885 grad(E)=0.386 E(BOND)=42.019 E(ANGL)=41.742 | | E(DIHE)=10.636 E(IMPR)=13.952 E(VDW )=27.041 E(ELEC)=28.203 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=6.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4632.876 E(kin)=7526.278 temperature=426.941 | | Etotal =-12159.154 grad(E)=33.123 E(BOND)=2551.587 E(ANGL)=2110.795 | | E(DIHE)=2874.522 E(IMPR)=328.791 E(VDW )=502.763 E(ELEC)=-20649.021 | | E(HARM)=0.000 E(CDIH)=17.864 E(NCS )=0.000 E(NOE )=103.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.301 E(kin)=71.682 temperature=4.066 | | Etotal =122.143 grad(E)=0.355 E(BOND)=50.066 E(ANGL)=58.251 | | E(DIHE)=21.982 E(IMPR)=19.215 E(VDW )=56.922 E(ELEC)=34.621 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=6.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4902.242 E(kin)=7554.571 temperature=428.546 | | Etotal =-12456.813 grad(E)=32.821 E(BOND)=2505.085 E(ANGL)=2099.363 | | E(DIHE)=2912.285 E(IMPR)=322.035 E(VDW )=584.423 E(ELEC)=-20991.371 | | E(HARM)=0.000 E(CDIH)=19.398 E(NCS )=0.000 E(NOE )=91.969 | | 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)=-4776.313 E(kin)=7515.750 temperature=426.344 | | Etotal =-12292.063 grad(E)=33.005 E(BOND)=2539.985 E(ANGL)=2101.458 | | E(DIHE)=2886.439 E(IMPR)=322.597 E(VDW )=607.641 E(ELEC)=-20865.099 | | E(HARM)=0.000 E(CDIH)=18.098 E(NCS )=0.000 E(NOE )=96.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.305 E(kin)=53.663 temperature=3.044 | | Etotal =87.966 grad(E)=0.393 E(BOND)=32.180 E(ANGL)=46.190 | | E(DIHE)=10.327 E(IMPR)=13.777 E(VDW )=46.448 E(ELEC)=95.237 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=7.715 | | 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)=-4680.688 E(kin)=7522.769 temperature=426.742 | | Etotal =-12203.457 grad(E)=33.084 E(BOND)=2547.720 E(ANGL)=2107.682 | | E(DIHE)=2878.494 E(IMPR)=326.726 E(VDW )=537.723 E(ELEC)=-20721.047 | | E(HARM)=0.000 E(CDIH)=17.942 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.335 E(kin)=66.408 temperature=3.767 | | Etotal =128.261 grad(E)=0.372 E(BOND)=45.235 E(ANGL)=54.705 | | E(DIHE)=19.730 E(IMPR)=17.831 E(VDW )=72.963 E(ELEC)=119.155 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=7.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4803.123 E(kin)=7508.092 temperature=425.910 | | Etotal =-12311.215 grad(E)=33.279 E(BOND)=2487.401 E(ANGL)=2190.292 | | E(DIHE)=2912.385 E(IMPR)=327.379 E(VDW )=607.298 E(ELEC)=-20948.795 | | E(HARM)=0.000 E(CDIH)=17.781 E(NCS )=0.000 E(NOE )=95.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4876.904 E(kin)=7480.843 temperature=424.364 | | Etotal =-12357.747 grad(E)=32.824 E(BOND)=2519.560 E(ANGL)=2097.861 | | E(DIHE)=2900.775 E(IMPR)=316.476 E(VDW )=622.870 E(ELEC)=-20928.210 | | E(HARM)=0.000 E(CDIH)=15.510 E(NCS )=0.000 E(NOE )=97.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.743 E(kin)=64.978 temperature=3.686 | | Etotal =84.401 grad(E)=0.492 E(BOND)=28.826 E(ANGL)=62.516 | | E(DIHE)=7.280 E(IMPR)=11.262 E(VDW )=22.370 E(ELEC)=42.041 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=8.694 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4729.742 E(kin)=7512.287 temperature=426.148 | | Etotal =-12242.029 grad(E)=33.019 E(BOND)=2540.680 E(ANGL)=2105.227 | | E(DIHE)=2884.064 E(IMPR)=324.164 E(VDW )=559.010 E(ELEC)=-20772.837 | | E(HARM)=0.000 E(CDIH)=17.334 E(NCS )=0.000 E(NOE )=100.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.381 E(kin)=68.503 temperature=3.886 | | Etotal =136.318 grad(E)=0.421 E(BOND)=43.486 E(ANGL)=56.918 | | E(DIHE)=19.957 E(IMPR)=17.025 E(VDW )=74.008 E(ELEC)=138.337 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=8.264 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.04732 0.05497 -0.02657 ang. mom. [amu A/ps] :-169458.17284-131967.50444 -63823.43682 kin. ener. [Kcal/mol] : 2.10835 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5182.324 E(kin)=6980.296 temperature=395.969 | | Etotal =-12162.621 grad(E)=33.051 E(BOND)=2445.262 E(ANGL)=2250.074 | | E(DIHE)=2912.385 E(IMPR)=458.331 E(VDW )=607.298 E(ELEC)=-20948.795 | | E(HARM)=0.000 E(CDIH)=17.781 E(NCS )=0.000 E(NOE )=95.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5554.510 E(kin)=7069.460 temperature=401.027 | | Etotal =-12623.970 grad(E)=32.077 E(BOND)=2283.442 E(ANGL)=2024.690 | | E(DIHE)=2910.698 E(IMPR)=345.939 E(VDW )=666.241 E(ELEC)=-20955.945 | | E(HARM)=0.000 E(CDIH)=12.901 E(NCS )=0.000 E(NOE )=88.064 | | 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)=-5422.290 E(kin)=7098.294 temperature=402.663 | | Etotal =-12520.584 grad(E)=31.879 E(BOND)=2389.869 E(ANGL)=2044.755 | | E(DIHE)=2896.886 E(IMPR)=360.365 E(VDW )=577.361 E(ELEC)=-20900.234 | | E(HARM)=0.000 E(CDIH)=16.651 E(NCS )=0.000 E(NOE )=93.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.514 E(kin)=62.063 temperature=3.521 | | Etotal =107.072 grad(E)=0.545 E(BOND)=46.919 E(ANGL)=75.011 | | E(DIHE)=5.041 E(IMPR)=22.336 E(VDW )=29.321 E(ELEC)=34.576 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=8.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5710.728 E(kin)=7133.062 temperature=404.635 | | Etotal =-12843.790 grad(E)=31.408 E(BOND)=2339.180 E(ANGL)=1907.258 | | E(DIHE)=2884.391 E(IMPR)=318.161 E(VDW )=619.562 E(ELEC)=-21028.772 | | E(HARM)=0.000 E(CDIH)=14.059 E(NCS )=0.000 E(NOE )=102.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5628.328 E(kin)=7071.205 temperature=401.126 | | Etotal =-12699.532 grad(E)=31.709 E(BOND)=2376.983 E(ANGL)=1991.995 | | E(DIHE)=2884.393 E(IMPR)=329.941 E(VDW )=641.302 E(ELEC)=-21038.125 | | E(HARM)=0.000 E(CDIH)=16.388 E(NCS )=0.000 E(NOE )=97.590 | | 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)=40.125 E(kin)=48.382 temperature=2.745 | | Etotal =67.851 grad(E)=0.334 E(BOND)=41.763 E(ANGL)=51.805 | | E(DIHE)=16.494 E(IMPR)=12.832 E(VDW )=14.927 E(ELEC)=35.843 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=6.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5525.309 E(kin)=7084.749 temperature=401.895 | | Etotal =-12610.058 grad(E)=31.794 E(BOND)=2383.426 E(ANGL)=2018.375 | | E(DIHE)=2890.639 E(IMPR)=345.153 E(VDW )=609.331 E(ELEC)=-20969.179 | | E(HARM)=0.000 E(CDIH)=16.519 E(NCS )=0.000 E(NOE )=95.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.964 E(kin)=57.269 temperature=3.249 | | Etotal =126.648 grad(E)=0.460 E(BOND)=44.881 E(ANGL)=69.650 | | E(DIHE)=13.702 E(IMPR)=23.732 E(VDW )=39.539 E(ELEC)=77.418 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=7.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5763.659 E(kin)=7150.534 temperature=405.626 | | Etotal =-12914.193 grad(E)=30.995 E(BOND)=2291.032 E(ANGL)=1955.230 | | E(DIHE)=2893.315 E(IMPR)=300.821 E(VDW )=554.581 E(ELEC)=-21021.089 | | E(HARM)=0.000 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=102.017 | | 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)=-5695.305 E(kin)=7056.643 temperature=400.300 | | Etotal =-12751.948 grad(E)=31.661 E(BOND)=2378.324 E(ANGL)=1980.753 | | E(DIHE)=2883.242 E(IMPR)=305.124 E(VDW )=619.435 E(ELEC)=-21040.719 | | E(HARM)=0.000 E(CDIH)=17.215 E(NCS )=0.000 E(NOE )=104.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.072 E(kin)=47.604 temperature=2.700 | | Etotal =59.457 grad(E)=0.348 E(BOND)=40.392 E(ANGL)=36.959 | | E(DIHE)=7.652 E(IMPR)=10.788 E(VDW )=23.972 E(ELEC)=22.632 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=8.470 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5581.974 E(kin)=7075.381 temperature=401.363 | | Etotal =-12657.355 grad(E)=31.749 E(BOND)=2381.725 E(ANGL)=2005.835 | | E(DIHE)=2888.174 E(IMPR)=331.810 E(VDW )=612.699 E(ELEC)=-20993.026 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=98.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=135.188 E(kin)=55.834 temperature=3.167 | | Etotal =127.849 grad(E)=0.431 E(BOND)=43.502 E(ANGL)=63.277 | | E(DIHE)=12.524 E(IMPR)=27.755 E(VDW )=35.447 E(ELEC)=72.827 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=9.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5757.006 E(kin)=7103.230 temperature=402.943 | | Etotal =-12860.235 grad(E)=31.333 E(BOND)=2383.220 E(ANGL)=1926.630 | | E(DIHE)=2894.042 E(IMPR)=309.394 E(VDW )=625.908 E(ELEC)=-21109.843 | | E(HARM)=0.000 E(CDIH)=11.704 E(NCS )=0.000 E(NOE )=98.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5780.577 E(kin)=7050.338 temperature=399.943 | | Etotal =-12830.914 grad(E)=31.576 E(BOND)=2362.163 E(ANGL)=1966.073 | | E(DIHE)=2885.352 E(IMPR)=319.320 E(VDW )=551.584 E(ELEC)=-21029.010 | | E(HARM)=0.000 E(CDIH)=15.228 E(NCS )=0.000 E(NOE )=98.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.703 E(kin)=46.551 temperature=2.641 | | Etotal =54.257 grad(E)=0.342 E(BOND)=36.179 E(ANGL)=36.710 | | E(DIHE)=7.176 E(IMPR)=12.318 E(VDW )=37.842 E(ELEC)=41.479 | | E(HARM)=0.000 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=1.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5631.625 E(kin)=7069.120 temperature=401.008 | | Etotal =-12700.745 grad(E)=31.706 E(BOND)=2376.835 E(ANGL)=1995.894 | | E(DIHE)=2887.468 E(IMPR)=328.688 E(VDW )=597.420 E(ELEC)=-21002.022 | | E(HARM)=0.000 E(CDIH)=16.370 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)=145.926 E(kin)=54.749 temperature=3.106 | | Etotal =136.540 grad(E)=0.417 E(BOND)=42.642 E(ANGL)=60.302 | | E(DIHE)=11.489 E(IMPR)=25.396 E(VDW )=44.729 E(ELEC)=68.197 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=8.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.02411 0.04095 -0.01223 ang. mom. [amu A/ps] : 196680.80799-111273.99966-305908.71028 kin. ener. [Kcal/mol] : 0.85070 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5970.062 E(kin)=6758.136 temperature=383.367 | | Etotal =-12728.197 grad(E)=31.111 E(BOND)=2338.952 E(ANGL)=1979.178 | | E(DIHE)=2894.042 E(IMPR)=433.152 E(VDW )=625.908 E(ELEC)=-21109.843 | | E(HARM)=0.000 E(CDIH)=11.704 E(NCS )=0.000 E(NOE )=98.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6587.839 E(kin)=6605.464 temperature=374.706 | | Etotal =-13193.303 grad(E)=30.611 E(BOND)=2339.954 E(ANGL)=1802.747 | | E(DIHE)=2881.388 E(IMPR)=299.847 E(VDW )=590.354 E(ELEC)=-21226.254 | | E(HARM)=0.000 E(CDIH)=19.799 E(NCS )=0.000 E(NOE )=98.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6391.727 E(kin)=6684.144 temperature=379.170 | | Etotal =-13075.871 grad(E)=30.658 E(BOND)=2306.690 E(ANGL)=1861.797 | | E(DIHE)=2877.258 E(IMPR)=353.869 E(VDW )=581.205 E(ELEC)=-21169.103 | | E(HARM)=0.000 E(CDIH)=16.079 E(NCS )=0.000 E(NOE )=96.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.561 E(kin)=62.771 temperature=3.561 | | Etotal =144.541 grad(E)=0.309 E(BOND)=42.703 E(ANGL)=49.560 | | E(DIHE)=10.115 E(IMPR)=31.337 E(VDW )=22.431 E(ELEC)=50.779 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=6.565 | | 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 745852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6814.034 E(kin)=6628.018 temperature=375.986 | | Etotal =-13442.052 grad(E)=30.318 E(BOND)=2260.718 E(ANGL)=1799.196 | | E(DIHE)=2873.423 E(IMPR)=319.248 E(VDW )=758.544 E(ELEC)=-21562.966 | | E(HARM)=0.000 E(CDIH)=11.827 E(NCS )=0.000 E(NOE )=97.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6657.599 E(kin)=6638.997 temperature=376.609 | | Etotal =-13296.596 grad(E)=30.332 E(BOND)=2265.421 E(ANGL)=1826.420 | | E(DIHE)=2888.186 E(IMPR)=319.646 E(VDW )=666.554 E(ELEC)=-21373.990 | | E(HARM)=0.000 E(CDIH)=14.949 E(NCS )=0.000 E(NOE )=96.217 | | 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)=70.154 E(kin)=40.218 temperature=2.281 | | Etotal =94.366 grad(E)=0.191 E(BOND)=38.268 E(ANGL)=35.729 | | E(DIHE)=13.113 E(IMPR)=8.841 E(VDW )=38.214 E(ELEC)=100.542 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=5.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6524.663 E(kin)=6661.570 temperature=377.889 | | Etotal =-13186.233 grad(E)=30.495 E(BOND)=2286.055 E(ANGL)=1844.108 | | E(DIHE)=2882.722 E(IMPR)=336.757 E(VDW )=623.880 E(ELEC)=-21271.546 | | E(HARM)=0.000 E(CDIH)=15.514 E(NCS )=0.000 E(NOE )=96.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.780 E(kin)=57.345 temperature=3.253 | | Etotal =164.555 grad(E)=0.304 E(BOND)=45.495 E(ANGL)=46.682 | | E(DIHE)=12.922 E(IMPR)=28.686 E(VDW )=52.942 E(ELEC)=129.762 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=6.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6833.385 E(kin)=6644.827 temperature=376.939 | | Etotal =-13478.212 grad(E)=30.284 E(BOND)=2243.589 E(ANGL)=1790.651 | | E(DIHE)=2851.182 E(IMPR)=324.556 E(VDW )=736.128 E(ELEC)=-21535.178 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=102.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6795.437 E(kin)=6613.003 temperature=375.134 | | Etotal =-13408.440 grad(E)=30.215 E(BOND)=2265.613 E(ANGL)=1816.460 | | E(DIHE)=2879.009 E(IMPR)=325.735 E(VDW )=763.541 E(ELEC)=-21570.375 | | E(HARM)=0.000 E(CDIH)=16.786 E(NCS )=0.000 E(NOE )=94.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.542 E(kin)=41.791 temperature=2.371 | | Etotal =50.115 grad(E)=0.175 E(BOND)=34.096 E(ANGL)=26.349 | | E(DIHE)=11.873 E(IMPR)=15.292 E(VDW )=38.893 E(ELEC)=37.662 | | E(HARM)=0.000 E(CDIH)=3.648 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 150 steps ----------------------------- | E(kin)+E(total)=-6614.921 E(kin)=6645.381 temperature=376.971 | | Etotal =-13260.302 grad(E)=30.402 E(BOND)=2279.241 E(ANGL)=1834.892 | | E(DIHE)=2881.484 E(IMPR)=333.083 E(VDW )=670.433 E(ELEC)=-21371.156 | | E(HARM)=0.000 E(CDIH)=15.938 E(NCS )=0.000 E(NOE )=95.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.421 E(kin)=57.433 temperature=3.258 | | Etotal =172.806 grad(E)=0.299 E(BOND)=43.130 E(ANGL)=43.060 | | E(DIHE)=12.703 E(IMPR)=25.564 E(VDW )=81.898 E(ELEC)=177.602 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=6.118 | | 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 748770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6855.131 E(kin)=6601.892 temperature=374.504 | | Etotal =-13457.023 grad(E)=29.921 E(BOND)=2238.328 E(ANGL)=1810.738 | | E(DIHE)=2866.649 E(IMPR)=344.314 E(VDW )=724.143 E(ELEC)=-21538.772 | | E(HARM)=0.000 E(CDIH)=8.328 E(NCS )=0.000 E(NOE )=89.249 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6864.911 E(kin)=6611.041 temperature=375.023 | | Etotal =-13475.952 grad(E)=30.188 E(BOND)=2258.378 E(ANGL)=1791.264 | | E(DIHE)=2867.293 E(IMPR)=322.007 E(VDW )=776.426 E(ELEC)=-21598.247 | | E(HARM)=0.000 E(CDIH)=13.359 E(NCS )=0.000 E(NOE )=93.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.383 E(kin)=39.898 temperature=2.263 | | Etotal =40.645 grad(E)=0.158 E(BOND)=30.817 E(ANGL)=36.761 | | E(DIHE)=10.791 E(IMPR)=8.561 E(VDW )=41.009 E(ELEC)=44.180 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=6.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6677.418 E(kin)=6636.796 temperature=376.484 | | Etotal =-13314.215 grad(E)=30.348 E(BOND)=2274.025 E(ANGL)=1823.985 | | E(DIHE)=2877.937 E(IMPR)=330.314 E(VDW )=696.931 E(ELEC)=-21427.929 | | E(HARM)=0.000 E(CDIH)=15.293 E(NCS )=0.000 E(NOE )=95.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.018 E(kin)=55.615 temperature=3.155 | | Etotal =177.564 grad(E)=0.286 E(BOND)=41.403 E(ANGL)=45.665 | | E(DIHE)=13.708 E(IMPR)=23.054 E(VDW )=86.933 E(ELEC)=183.886 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=6.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00368 0.04224 0.02058 ang. mom. [amu A/ps] :-134678.15467 -94738.62607 31226.08532 kin. ener. [Kcal/mol] : 0.78507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7124.863 E(kin)=6177.973 temperature=350.456 | | Etotal =-13302.836 grad(E)=29.869 E(BOND)=2201.661 E(ANGL)=1863.865 | | E(DIHE)=2866.649 E(IMPR)=482.040 E(VDW )=724.143 E(ELEC)=-21538.772 | | E(HARM)=0.000 E(CDIH)=8.328 E(NCS )=0.000 E(NOE )=89.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7671.674 E(kin)=6232.924 temperature=353.573 | | Etotal =-13904.598 grad(E)=29.205 E(BOND)=2102.254 E(ANGL)=1669.512 | | E(DIHE)=2884.547 E(IMPR)=312.277 E(VDW )=751.628 E(ELEC)=-21726.552 | | E(HARM)=0.000 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=88.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7477.226 E(kin)=6239.104 temperature=353.924 | | Etotal =-13716.330 grad(E)=29.174 E(BOND)=2134.402 E(ANGL)=1726.425 | | E(DIHE)=2888.962 E(IMPR)=335.869 E(VDW )=799.590 E(ELEC)=-21706.967 | | E(HARM)=0.000 E(CDIH)=14.057 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.947 E(kin)=53.588 temperature=3.040 | | Etotal =135.598 grad(E)=0.258 E(BOND)=39.113 E(ANGL)=53.802 | | E(DIHE)=12.309 E(IMPR)=40.452 E(VDW )=35.309 E(ELEC)=73.251 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=5.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7784.601 E(kin)=6217.942 temperature=352.724 | | Etotal =-14002.543 grad(E)=28.608 E(BOND)=2075.606 E(ANGL)=1653.914 | | E(DIHE)=2862.219 E(IMPR)=322.383 E(VDW )=711.503 E(ELEC)=-21739.340 | | E(HARM)=0.000 E(CDIH)=16.064 E(NCS )=0.000 E(NOE )=95.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7759.247 E(kin)=6182.250 temperature=350.699 | | Etotal =-13941.498 grad(E)=28.820 E(BOND)=2106.422 E(ANGL)=1665.244 | | E(DIHE)=2871.205 E(IMPR)=317.179 E(VDW )=775.972 E(ELEC)=-21787.123 | | E(HARM)=0.000 E(CDIH)=18.371 E(NCS )=0.000 E(NOE )=91.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.727 E(kin)=39.716 temperature=2.253 | | Etotal =35.093 grad(E)=0.177 E(BOND)=25.404 E(ANGL)=22.572 | | E(DIHE)=9.408 E(IMPR)=9.980 E(VDW )=33.602 E(ELEC)=32.284 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=6.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7618.237 E(kin)=6210.677 temperature=352.311 | | Etotal =-13828.914 grad(E)=28.997 E(BOND)=2120.412 E(ANGL)=1695.835 | | E(DIHE)=2880.083 E(IMPR)=326.524 E(VDW )=787.781 E(ELEC)=-21747.045 | | E(HARM)=0.000 E(CDIH)=16.214 E(NCS )=0.000 E(NOE )=91.283 | | 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 100 steps ----------------------- | E(kin)+E(total)=182.632 E(kin)=55.069 temperature=3.124 | | Etotal =149.948 grad(E)=0.283 E(BOND)=35.824 E(ANGL)=51.360 | | E(DIHE)=14.101 E(IMPR)=30.908 E(VDW )=36.433 E(ELEC)=69.356 | | E(HARM)=0.000 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=5.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7737.505 E(kin)=6138.459 temperature=348.215 | | Etotal =-13875.964 grad(E)=29.130 E(BOND)=2186.176 E(ANGL)=1694.418 | | E(DIHE)=2872.282 E(IMPR)=293.831 E(VDW )=832.968 E(ELEC)=-21873.480 | | E(HARM)=0.000 E(CDIH)=13.758 E(NCS )=0.000 E(NOE )=104.083 | | 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)=-7776.527 E(kin)=6162.736 temperature=349.592 | | Etotal =-13939.263 grad(E)=28.828 E(BOND)=2112.755 E(ANGL)=1678.504 | | E(DIHE)=2873.101 E(IMPR)=303.577 E(VDW )=812.356 E(ELEC)=-21838.510 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=103.908 | | 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)=35.102 E(kin)=41.471 temperature=2.353 | | Etotal =53.139 grad(E)=0.215 E(BOND)=33.165 E(ANGL)=29.024 | | E(DIHE)=10.764 E(IMPR)=13.951 E(VDW )=57.197 E(ELEC)=29.618 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=4.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7671.000 E(kin)=6194.697 temperature=351.405 | | Etotal =-13865.697 grad(E)=28.941 E(BOND)=2117.859 E(ANGL)=1690.058 | | E(DIHE)=2877.756 E(IMPR)=318.875 E(VDW )=795.972 E(ELEC)=-21777.533 | | E(HARM)=0.000 E(CDIH)=15.825 E(NCS )=0.000 E(NOE )=95.491 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.973 E(kin)=55.729 temperature=3.161 | | Etotal =136.517 grad(E)=0.274 E(BOND)=35.146 E(ANGL)=45.892 | | E(DIHE)=13.491 E(IMPR)=28.614 E(VDW )=45.931 E(ELEC)=73.201 | | E(HARM)=0.000 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=8.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7900.543 E(kin)=6230.990 temperature=353.464 | | Etotal =-14131.532 grad(E)=28.641 E(BOND)=2088.439 E(ANGL)=1653.371 | | E(DIHE)=2871.649 E(IMPR)=315.393 E(VDW )=755.788 E(ELEC)=-21944.522 | | E(HARM)=0.000 E(CDIH)=13.658 E(NCS )=0.000 E(NOE )=114.691 | | 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)=-7828.137 E(kin)=6192.390 temperature=351.274 | | Etotal =-14020.527 grad(E)=28.766 E(BOND)=2107.623 E(ANGL)=1679.858 | | E(DIHE)=2875.480 E(IMPR)=313.527 E(VDW )=854.458 E(ELEC)=-21957.190 | | E(HARM)=0.000 E(CDIH)=13.960 E(NCS )=0.000 E(NOE )=91.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.060 E(kin)=39.885 temperature=2.263 | | Etotal =51.895 grad(E)=0.194 E(BOND)=30.095 E(ANGL)=23.473 | | E(DIHE)=7.370 E(IMPR)=10.737 E(VDW )=34.373 E(ELEC)=28.856 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=8.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7710.284 E(kin)=6194.120 temperature=351.372 | | Etotal =-13904.404 grad(E)=28.897 E(BOND)=2115.300 E(ANGL)=1687.508 | | E(DIHE)=2877.187 E(IMPR)=317.538 E(VDW )=810.594 E(ELEC)=-21822.448 | | E(HARM)=0.000 E(CDIH)=15.359 E(NCS )=0.000 E(NOE )=94.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.840 E(kin)=52.230 temperature=2.963 | | Etotal =138.368 grad(E)=0.267 E(BOND)=34.242 E(ANGL)=41.675 | | E(DIHE)=12.291 E(IMPR)=25.461 E(VDW )=50.189 E(ELEC)=101.384 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=8.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.03305 0.01794 -0.03332 ang. mom. [amu A/ps] : 270807.49518 117636.22424 172914.89183 kin. ener. [Kcal/mol] : 0.89206 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8230.222 E(kin)=5763.123 temperature=326.923 | | Etotal =-13993.345 grad(E)=28.650 E(BOND)=2053.201 E(ANGL)=1700.640 | | E(DIHE)=2871.649 E(IMPR)=441.550 E(VDW )=755.788 E(ELEC)=-21944.522 | | E(HARM)=0.000 E(CDIH)=13.658 E(NCS )=0.000 E(NOE )=114.691 | | 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 755173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8744.926 E(kin)=5738.971 temperature=325.553 | | Etotal =-14483.898 grad(E)=27.991 E(BOND)=2008.102 E(ANGL)=1606.856 | | E(DIHE)=2867.221 E(IMPR)=298.436 E(VDW )=927.112 E(ELEC)=-22315.550 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=108.298 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8533.541 E(kin)=5791.887 temperature=328.555 | | Etotal =-14325.428 grad(E)=28.115 E(BOND)=2032.218 E(ANGL)=1631.408 | | E(DIHE)=2875.199 E(IMPR)=324.233 E(VDW )=805.340 E(ELEC)=-22103.030 | | E(HARM)=0.000 E(CDIH)=13.488 E(NCS )=0.000 E(NOE )=95.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.187 E(kin)=33.942 temperature=1.925 | | Etotal =137.863 grad(E)=0.217 E(BOND)=30.976 E(ANGL)=36.461 | | E(DIHE)=8.565 E(IMPR)=37.845 E(VDW )=52.768 E(ELEC)=101.492 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=5.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8849.322 E(kin)=5721.375 temperature=324.555 | | Etotal =-14570.697 grad(E)=27.845 E(BOND)=1985.659 E(ANGL)=1601.601 | | E(DIHE)=2865.544 E(IMPR)=312.460 E(VDW )=945.451 E(ELEC)=-22383.340 | | E(HARM)=0.000 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=92.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8818.820 E(kin)=5741.685 temperature=325.707 | | Etotal =-14560.505 grad(E)=27.796 E(BOND)=2004.679 E(ANGL)=1568.948 | | E(DIHE)=2870.724 E(IMPR)=302.190 E(VDW )=923.938 E(ELEC)=-22340.439 | | E(HARM)=0.000 E(CDIH)=12.635 E(NCS )=0.000 E(NOE )=96.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.519 E(kin)=31.005 temperature=1.759 | | Etotal =41.088 grad(E)=0.108 E(BOND)=22.128 E(ANGL)=21.687 | | E(DIHE)=6.351 E(IMPR)=10.371 E(VDW )=13.901 E(ELEC)=24.755 | | E(HARM)=0.000 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=5.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8676.181 E(kin)=5766.786 temperature=327.131 | | Etotal =-14442.966 grad(E)=27.955 E(BOND)=2018.448 E(ANGL)=1600.178 | | E(DIHE)=2872.962 E(IMPR)=313.211 E(VDW )=864.639 E(ELEC)=-22221.735 | | E(HARM)=0.000 E(CDIH)=13.062 E(NCS )=0.000 E(NOE )=96.269 | | 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 100 steps ----------------------- | E(kin)+E(total)=182.442 E(kin)=41.070 temperature=2.330 | | Etotal =155.443 grad(E)=0.234 E(BOND)=30.236 E(ANGL)=43.304 | | E(DIHE)=7.865 E(IMPR)=29.856 E(VDW )=70.748 E(ELEC)=139.812 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8879.264 E(kin)=5744.399 temperature=325.861 | | Etotal =-14623.663 grad(E)=27.629 E(BOND)=2011.151 E(ANGL)=1552.397 | | E(DIHE)=2877.847 E(IMPR)=294.709 E(VDW )=831.813 E(ELEC)=-22300.561 | | E(HARM)=0.000 E(CDIH)=8.438 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)=-8866.707 E(kin)=5733.312 temperature=325.232 | | Etotal =-14600.019 grad(E)=27.696 E(BOND)=1994.821 E(ANGL)=1566.464 | | E(DIHE)=2880.028 E(IMPR)=302.991 E(VDW )=873.772 E(ELEC)=-22329.702 | | E(HARM)=0.000 E(CDIH)=14.207 E(NCS )=0.000 E(NOE )=97.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.354 E(kin)=25.028 temperature=1.420 | | Etotal =25.164 grad(E)=0.089 E(BOND)=23.578 E(ANGL)=22.969 | | E(DIHE)=9.451 E(IMPR)=7.243 E(VDW )=50.749 E(ELEC)=65.644 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=8.120 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8739.690 E(kin)=5755.628 temperature=326.498 | | Etotal =-14495.317 grad(E)=27.869 E(BOND)=2010.572 E(ANGL)=1588.940 | | E(DIHE)=2875.317 E(IMPR)=309.805 E(VDW )=867.683 E(ELEC)=-22257.724 | | E(HARM)=0.000 E(CDIH)=13.443 E(NCS )=0.000 E(NOE )=96.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.091 E(kin)=39.778 temperature=2.256 | | Etotal =147.651 grad(E)=0.233 E(BOND)=30.312 E(ANGL)=40.970 | | E(DIHE)=9.061 E(IMPR)=25.198 E(VDW )=64.914 E(ELEC)=130.608 | | E(HARM)=0.000 E(CDIH)=2.635 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 | ------------------------------------------------------------------------------- NBONDS: found 756418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8929.293 E(kin)=5770.874 temperature=327.363 | | Etotal =-14700.167 grad(E)=27.312 E(BOND)=2034.478 E(ANGL)=1545.845 | | E(DIHE)=2869.189 E(IMPR)=307.364 E(VDW )=784.122 E(ELEC)=-22351.658 | | E(HARM)=0.000 E(CDIH)=16.447 E(NCS )=0.000 E(NOE )=94.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8889.239 E(kin)=5735.203 temperature=325.339 | | Etotal =-14624.442 grad(E)=27.662 E(BOND)=1990.479 E(ANGL)=1586.393 | | E(DIHE)=2871.308 E(IMPR)=305.479 E(VDW )=839.623 E(ELEC)=-22323.913 | | E(HARM)=0.000 E(CDIH)=12.953 E(NCS )=0.000 E(NOE )=93.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.899 E(kin)=27.110 temperature=1.538 | | Etotal =35.609 grad(E)=0.227 E(BOND)=28.435 E(ANGL)=26.705 | | E(DIHE)=6.027 E(IMPR)=8.488 E(VDW )=32.154 E(ELEC)=26.335 | | E(HARM)=0.000 E(CDIH)=2.294 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8777.077 E(kin)=5750.522 temperature=326.208 | | Etotal =-14527.598 grad(E)=27.817 E(BOND)=2005.549 E(ANGL)=1588.303 | | E(DIHE)=2874.315 E(IMPR)=308.723 E(VDW )=860.668 E(ELEC)=-22274.271 | | E(HARM)=0.000 E(CDIH)=13.321 E(NCS )=0.000 E(NOE )=95.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.330 E(kin)=38.062 temperature=2.159 | | Etotal =140.690 grad(E)=0.248 E(BOND)=31.096 E(ANGL)=37.927 | | E(DIHE)=8.583 E(IMPR)=22.310 E(VDW )=59.720 E(ELEC)=117.425 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=6.543 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.00519 0.03031 -0.00840 ang. mom. [amu A/ps] : 31913.33648 51110.95990 18182.28617 kin. ener. [Kcal/mol] : 0.35908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9322.967 E(kin)=5242.118 temperature=297.368 | | Etotal =-14565.085 grad(E)=27.470 E(BOND)=2000.747 E(ANGL)=1594.111 | | E(DIHE)=2869.189 E(IMPR)=427.912 E(VDW )=784.122 E(ELEC)=-22351.658 | | E(HARM)=0.000 E(CDIH)=16.447 E(NCS )=0.000 E(NOE )=94.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9746.253 E(kin)=5312.969 temperature=301.387 | | Etotal =-15059.222 grad(E)=26.749 E(BOND)=1928.685 E(ANGL)=1478.485 | | E(DIHE)=2883.152 E(IMPR)=297.724 E(VDW )=822.420 E(ELEC)=-22591.889 | | E(HARM)=0.000 E(CDIH)=20.159 E(NCS )=0.000 E(NOE )=102.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9559.647 E(kin)=5341.832 temperature=303.025 | | Etotal =-14901.479 grad(E)=26.895 E(BOND)=1915.406 E(ANGL)=1524.358 | | E(DIHE)=2875.963 E(IMPR)=316.266 E(VDW )=830.622 E(ELEC)=-22473.070 | | E(HARM)=0.000 E(CDIH)=14.649 E(NCS )=0.000 E(NOE )=94.328 | | 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)=130.768 E(kin)=30.098 temperature=1.707 | | Etotal =120.176 grad(E)=0.172 E(BOND)=33.907 E(ANGL)=35.062 | | E(DIHE)=6.925 E(IMPR)=23.492 E(VDW )=24.703 E(ELEC)=96.795 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=4.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9910.555 E(kin)=5320.917 temperature=301.838 | | Etotal =-15231.473 grad(E)=26.220 E(BOND)=1832.885 E(ANGL)=1464.022 | | E(DIHE)=2891.221 E(IMPR)=280.052 E(VDW )=926.873 E(ELEC)=-22726.379 | | E(HARM)=0.000 E(CDIH)=10.788 E(NCS )=0.000 E(NOE )=89.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9857.034 E(kin)=5308.085 temperature=301.110 | | Etotal =-15165.120 grad(E)=26.524 E(BOND)=1893.908 E(ANGL)=1477.053 | | E(DIHE)=2881.855 E(IMPR)=297.494 E(VDW )=918.736 E(ELEC)=-22743.377 | | E(HARM)=0.000 E(CDIH)=13.514 E(NCS )=0.000 E(NOE )=95.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.514 E(kin)=26.241 temperature=1.489 | | Etotal =33.662 grad(E)=0.126 E(BOND)=38.921 E(ANGL)=27.899 | | E(DIHE)=7.192 E(IMPR)=7.380 E(VDW )=49.461 E(ELEC)=79.781 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=6.438 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9708.341 E(kin)=5324.958 temperature=302.068 | | Etotal =-15033.299 grad(E)=26.709 E(BOND)=1904.657 E(ANGL)=1500.706 | | E(DIHE)=2878.909 E(IMPR)=306.880 E(VDW )=874.679 E(ELEC)=-22608.223 | | E(HARM)=0.000 E(CDIH)=14.081 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 100 steps ----------------------- | E(kin)+E(total)=177.428 E(kin)=32.892 temperature=1.866 | | Etotal =158.633 grad(E)=0.239 E(BOND)=38.050 E(ANGL)=39.539 | | E(DIHE)=7.650 E(IMPR)=19.780 E(VDW )=58.901 E(ELEC)=161.659 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=5.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9898.423 E(kin)=5316.695 temperature=301.599 | | Etotal =-15215.119 grad(E)=26.518 E(BOND)=1856.142 E(ANGL)=1470.423 | | E(DIHE)=2873.220 E(IMPR)=268.201 E(VDW )=952.735 E(ELEC)=-22744.743 | | E(HARM)=0.000 E(CDIH)=14.011 E(NCS )=0.000 E(NOE )=94.892 | | 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)=-9910.757 E(kin)=5287.841 temperature=299.962 | | Etotal =-15198.598 grad(E)=26.431 E(BOND)=1884.258 E(ANGL)=1448.271 | | E(DIHE)=2878.177 E(IMPR)=287.297 E(VDW )=954.044 E(ELEC)=-22760.470 | | E(HARM)=0.000 E(CDIH)=12.312 E(NCS )=0.000 E(NOE )=97.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.457 E(kin)=35.027 temperature=1.987 | | Etotal =37.628 grad(E)=0.147 E(BOND)=40.889 E(ANGL)=35.049 | | E(DIHE)=7.872 E(IMPR)=8.368 E(VDW )=37.980 E(ELEC)=39.809 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=5.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9775.813 E(kin)=5312.586 temperature=301.366 | | Etotal =-15088.399 grad(E)=26.616 E(BOND)=1897.857 E(ANGL)=1483.227 | | E(DIHE)=2878.665 E(IMPR)=300.352 E(VDW )=901.134 E(ELEC)=-22658.972 | | E(HARM)=0.000 E(CDIH)=13.491 E(NCS )=0.000 E(NOE )=95.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.912 E(kin)=37.900 temperature=2.150 | | Etotal =152.709 grad(E)=0.250 E(BOND)=40.187 E(ANGL)=45.417 | | E(DIHE)=7.732 E(IMPR)=19.220 E(VDW )=64.757 E(ELEC)=151.992 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=5.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9951.668 E(kin)=5219.322 temperature=296.075 | | Etotal =-15170.990 grad(E)=26.687 E(BOND)=1867.670 E(ANGL)=1463.247 | | E(DIHE)=2861.274 E(IMPR)=283.831 E(VDW )=1112.144 E(ELEC)=-22874.486 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=108.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9941.777 E(kin)=5293.045 temperature=300.257 | | Etotal =-15234.822 grad(E)=26.374 E(BOND)=1888.360 E(ANGL)=1442.357 | | E(DIHE)=2870.942 E(IMPR)=290.651 E(VDW )=1007.932 E(ELEC)=-22844.975 | | E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=98.902 | | 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)=15.950 E(kin)=30.691 temperature=1.741 | | Etotal =30.174 grad(E)=0.187 E(BOND)=33.186 E(ANGL)=26.937 | | E(DIHE)=6.486 E(IMPR)=6.235 E(VDW )=56.844 E(ELEC)=75.889 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=6.238 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9817.304 E(kin)=5307.701 temperature=301.089 | | Etotal =-15125.005 grad(E)=26.556 E(BOND)=1895.483 E(ANGL)=1473.010 | | E(DIHE)=2876.734 E(IMPR)=297.927 E(VDW )=927.834 E(ELEC)=-22705.473 | | E(HARM)=0.000 E(CDIH)=12.871 E(NCS )=0.000 E(NOE )=96.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.070 E(kin)=37.207 temperature=2.111 | | Etotal =147.437 grad(E)=0.258 E(BOND)=38.775 E(ANGL)=45.184 | | E(DIHE)=8.157 E(IMPR)=17.448 E(VDW )=78.048 E(ELEC)=158.912 | | E(HARM)=0.000 E(CDIH)=3.476 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.01036 0.02867 0.03008 ang. mom. [amu A/ps] :-134360.91681 -54786.67701 196877.10834 kin. ener. [Kcal/mol] : 0.64806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10188.828 E(kin)=4880.612 temperature=276.861 | | Etotal =-15069.440 grad(E)=26.867 E(BOND)=1836.087 E(ANGL)=1508.538 | | E(DIHE)=2861.274 E(IMPR)=371.674 E(VDW )=1112.144 E(ELEC)=-22874.486 | | E(HARM)=0.000 E(CDIH)=7.280 E(NCS )=0.000 E(NOE )=108.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10818.242 E(kin)=4890.010 temperature=277.394 | | Etotal =-15708.251 grad(E)=25.909 E(BOND)=1781.648 E(ANGL)=1389.107 | | E(DIHE)=2861.450 E(IMPR)=268.042 E(VDW )=963.449 E(ELEC)=-23087.886 | | E(HARM)=0.000 E(CDIH)=12.044 E(NCS )=0.000 E(NOE )=103.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10572.766 E(kin)=4925.237 temperature=279.393 | | Etotal =-15498.003 grad(E)=26.182 E(BOND)=1830.639 E(ANGL)=1414.142 | | E(DIHE)=2866.098 E(IMPR)=293.305 E(VDW )=973.888 E(ELEC)=-22988.024 | | E(HARM)=0.000 E(CDIH)=11.601 E(NCS )=0.000 E(NOE )=100.348 | | 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)=189.153 E(kin)=41.635 temperature=2.362 | | Etotal =160.742 grad(E)=0.304 E(BOND)=40.683 E(ANGL)=32.493 | | E(DIHE)=11.975 E(IMPR)=19.124 E(VDW )=43.609 E(ELEC)=75.001 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=2.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11001.689 E(kin)=4847.310 temperature=274.972 | | Etotal =-15849.000 grad(E)=25.656 E(BOND)=1737.402 E(ANGL)=1389.524 | | E(DIHE)=2862.805 E(IMPR)=297.044 E(VDW )=985.066 E(ELEC)=-23220.129 | | E(HARM)=0.000 E(CDIH)=7.657 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10906.739 E(kin)=4869.333 temperature=276.221 | | Etotal =-15776.072 grad(E)=25.740 E(BOND)=1791.475 E(ANGL)=1368.016 | | E(DIHE)=2865.745 E(IMPR)=276.041 E(VDW )=995.000 E(ELEC)=-23178.610 | | E(HARM)=0.000 E(CDIH)=10.916 E(NCS )=0.000 E(NOE )=95.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.111 E(kin)=27.656 temperature=1.569 | | Etotal =59.699 grad(E)=0.152 E(BOND)=27.277 E(ANGL)=20.049 | | E(DIHE)=5.186 E(IMPR)=14.469 E(VDW )=24.170 E(ELEC)=54.408 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=3.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10739.752 E(kin)=4897.285 temperature=277.807 | | Etotal =-15637.037 grad(E)=25.961 E(BOND)=1811.057 E(ANGL)=1391.079 | | E(DIHE)=2865.921 E(IMPR)=284.673 E(VDW )=984.444 E(ELEC)=-23083.317 | | E(HARM)=0.000 E(CDIH)=11.259 E(NCS )=0.000 E(NOE )=97.847 | | 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 100 steps ----------------------- | E(kin)+E(total)=217.098 E(kin)=45.061 temperature=2.556 | | Etotal =184.477 grad(E)=0.326 E(BOND)=39.787 E(ANGL)=35.507 | | E(DIHE)=9.229 E(IMPR)=19.027 E(VDW )=36.802 E(ELEC)=115.643 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=3.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10975.549 E(kin)=4859.850 temperature=275.683 | | Etotal =-15835.399 grad(E)=25.747 E(BOND)=1754.284 E(ANGL)=1366.790 | | E(DIHE)=2855.182 E(IMPR)=268.145 E(VDW )=986.517 E(ELEC)=-23182.299 | | E(HARM)=0.000 E(CDIH)=18.044 E(NCS )=0.000 E(NOE )=97.938 | | 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)=-11005.800 E(kin)=4845.130 temperature=274.848 | | Etotal =-15850.930 grad(E)=25.632 E(BOND)=1781.880 E(ANGL)=1357.514 | | E(DIHE)=2860.892 E(IMPR)=272.384 E(VDW )=1004.120 E(ELEC)=-23240.096 | | E(HARM)=0.000 E(CDIH)=11.800 E(NCS )=0.000 E(NOE )=100.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.571 E(kin)=23.736 temperature=1.346 | | Etotal =27.876 grad(E)=0.114 E(BOND)=28.574 E(ANGL)=16.053 | | E(DIHE)=7.140 E(IMPR)=10.502 E(VDW )=30.316 E(ELEC)=43.976 | | E(HARM)=0.000 E(CDIH)=2.853 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10828.435 E(kin)=4879.900 temperature=276.821 | | Etotal =-15708.335 grad(E)=25.851 E(BOND)=1801.331 E(ANGL)=1379.891 | | E(DIHE)=2864.245 E(IMPR)=280.577 E(VDW )=991.002 E(ELEC)=-23135.577 | | E(HARM)=0.000 E(CDIH)=11.439 E(NCS )=0.000 E(NOE )=98.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.327 E(kin)=46.324 temperature=2.628 | | Etotal =181.971 grad(E)=0.315 E(BOND)=38.945 E(ANGL)=34.304 | | E(DIHE)=8.910 E(IMPR)=17.655 E(VDW )=35.990 E(ELEC)=122.566 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10981.620 E(kin)=4811.863 temperature=272.961 | | Etotal =-15793.482 grad(E)=25.929 E(BOND)=1764.715 E(ANGL)=1451.729 | | E(DIHE)=2857.304 E(IMPR)=285.304 E(VDW )=993.119 E(ELEC)=-23244.885 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=91.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10987.096 E(kin)=4847.492 temperature=274.982 | | Etotal =-15834.589 grad(E)=25.675 E(BOND)=1790.618 E(ANGL)=1362.604 | | E(DIHE)=2863.275 E(IMPR)=268.517 E(VDW )=987.469 E(ELEC)=-23214.126 | | E(HARM)=0.000 E(CDIH)=10.657 E(NCS )=0.000 E(NOE )=96.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.611 E(kin)=28.782 temperature=1.633 | | Etotal =32.762 grad(E)=0.194 E(BOND)=34.423 E(ANGL)=22.509 | | E(DIHE)=5.824 E(IMPR)=9.036 E(VDW )=8.417 E(ELEC)=34.156 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=9.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10868.100 E(kin)=4871.798 temperature=276.361 | | Etotal =-15739.898 grad(E)=25.807 E(BOND)=1798.653 E(ANGL)=1375.569 | | E(DIHE)=2864.003 E(IMPR)=277.562 E(VDW )=990.119 E(ELEC)=-23155.214 | | E(HARM)=0.000 E(CDIH)=11.243 E(NCS )=0.000 E(NOE )=98.167 | | 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 200 steps ----------------------- | E(kin)+E(total)=200.574 E(kin)=44.871 temperature=2.545 | | Etotal =167.607 grad(E)=0.300 E(BOND)=38.148 E(ANGL)=32.639 | | E(DIHE)=8.258 E(IMPR)=16.777 E(VDW )=31.489 E(ELEC)=112.762 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=6.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.01044 -0.00293 -0.03255 ang. mom. [amu A/ps] : 34101.27425 115954.85527 -34270.77474 kin. ener. [Kcal/mol] : 0.41582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11302.826 E(kin)=4381.485 temperature=248.547 | | Etotal =-15684.311 grad(E)=26.265 E(BOND)=1737.958 E(ANGL)=1496.239 | | E(DIHE)=2857.304 E(IMPR)=376.722 E(VDW )=993.119 E(ELEC)=-23244.885 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=91.058 | | 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 768548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11888.835 E(kin)=4418.472 temperature=250.645 | | Etotal =-16307.307 grad(E)=24.631 E(BOND)=1652.302 E(ANGL)=1262.045 | | E(DIHE)=2871.820 E(IMPR)=266.665 E(VDW )=976.976 E(ELEC)=-23434.614 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=92.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11669.969 E(kin)=4478.349 temperature=254.042 | | Etotal =-16148.318 grad(E)=24.989 E(BOND)=1710.449 E(ANGL)=1292.059 | | E(DIHE)=2867.698 E(IMPR)=276.478 E(VDW )=995.226 E(ELEC)=-23396.945 | | E(HARM)=0.000 E(CDIH)=11.041 E(NCS )=0.000 E(NOE )=95.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.891 E(kin)=53.719 temperature=3.047 | | Etotal =152.641 grad(E)=0.426 E(BOND)=39.500 E(ANGL)=50.841 | | E(DIHE)=6.391 E(IMPR)=24.051 E(VDW )=18.312 E(ELEC)=75.836 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=3.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11998.520 E(kin)=4387.705 temperature=248.900 | | Etotal =-16386.224 grad(E)=24.652 E(BOND)=1661.986 E(ANGL)=1270.249 | | E(DIHE)=2862.155 E(IMPR)=248.038 E(VDW )=1097.618 E(ELEC)=-23622.677 | | E(HARM)=0.000 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=89.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11946.643 E(kin)=4420.150 temperature=250.741 | | Etotal =-16366.793 grad(E)=24.624 E(BOND)=1682.658 E(ANGL)=1275.600 | | E(DIHE)=2866.415 E(IMPR)=259.015 E(VDW )=1059.408 E(ELEC)=-23614.606 | | E(HARM)=0.000 E(CDIH)=10.771 E(NCS )=0.000 E(NOE )=93.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.291 E(kin)=25.832 temperature=1.465 | | Etotal =48.843 grad(E)=0.158 E(BOND)=30.570 E(ANGL)=20.591 | | E(DIHE)=5.460 E(IMPR)=11.009 E(VDW )=38.834 E(ELEC)=78.140 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=4.447 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11808.306 E(kin)=4449.250 temperature=252.391 | | Etotal =-16257.555 grad(E)=24.806 E(BOND)=1696.554 E(ANGL)=1283.830 | | E(DIHE)=2867.056 E(IMPR)=267.746 E(VDW )=1027.317 E(ELEC)=-23505.775 | | E(HARM)=0.000 E(CDIH)=10.906 E(NCS )=0.000 E(NOE )=94.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.521 E(kin)=51.218 temperature=2.905 | | Etotal =157.402 grad(E)=0.369 E(BOND)=37.954 E(ANGL)=39.650 | | E(DIHE)=5.978 E(IMPR)=20.642 E(VDW )=44.176 E(ELEC)=133.314 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=4.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12054.502 E(kin)=4406.537 temperature=249.968 | | Etotal =-16461.039 grad(E)=24.480 E(BOND)=1612.025 E(ANGL)=1234.278 | | E(DIHE)=2854.020 E(IMPR)=255.403 E(VDW )=1138.464 E(ELEC)=-23671.181 | | E(HARM)=0.000 E(CDIH)=12.570 E(NCS )=0.000 E(NOE )=103.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12027.595 E(kin)=4414.016 temperature=250.393 | | Etotal =-16441.611 grad(E)=24.532 E(BOND)=1672.047 E(ANGL)=1253.086 | | E(DIHE)=2862.871 E(IMPR)=252.714 E(VDW )=1099.016 E(ELEC)=-23684.440 | | E(HARM)=0.000 E(CDIH)=11.315 E(NCS )=0.000 E(NOE )=91.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.816 E(kin)=24.308 temperature=1.379 | | Etotal =27.026 grad(E)=0.183 E(BOND)=28.001 E(ANGL)=24.378 | | E(DIHE)=6.359 E(IMPR)=9.434 E(VDW )=14.425 E(ELEC)=37.811 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=6.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11881.402 E(kin)=4437.505 temperature=251.725 | | Etotal =-16318.907 grad(E)=24.715 E(BOND)=1688.385 E(ANGL)=1273.582 | | E(DIHE)=2865.661 E(IMPR)=262.736 E(VDW )=1051.217 E(ELEC)=-23565.330 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=93.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.999 E(kin)=47.135 temperature=2.674 | | Etotal =155.848 grad(E)=0.345 E(BOND)=36.812 E(ANGL)=38.161 | | E(DIHE)=6.418 E(IMPR)=19.077 E(VDW )=50.128 E(ELEC)=139.350 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=5.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12160.382 E(kin)=4423.369 temperature=250.923 | | Etotal =-16583.751 grad(E)=24.394 E(BOND)=1664.730 E(ANGL)=1208.346 | | E(DIHE)=2858.010 E(IMPR)=268.132 E(VDW )=1076.881 E(ELEC)=-23771.828 | | E(HARM)=0.000 E(CDIH)=15.194 E(NCS )=0.000 E(NOE )=96.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12098.858 E(kin)=4420.948 temperature=250.786 | | Etotal =-16519.806 grad(E)=24.455 E(BOND)=1677.393 E(ANGL)=1244.236 | | E(DIHE)=2860.131 E(IMPR)=254.625 E(VDW )=1099.200 E(ELEC)=-23765.343 | | E(HARM)=0.000 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=97.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.794 E(kin)=20.603 temperature=1.169 | | Etotal =40.788 grad(E)=0.129 E(BOND)=26.301 E(ANGL)=22.900 | | E(DIHE)=7.912 E(IMPR)=9.846 E(VDW )=16.224 E(ELEC)=34.891 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=4.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11935.766 E(kin)=4433.366 temperature=251.490 | | Etotal =-16369.132 grad(E)=24.650 E(BOND)=1685.637 E(ANGL)=1266.245 | | E(DIHE)=2864.279 E(IMPR)=260.708 E(VDW )=1063.213 E(ELEC)=-23615.334 | | E(HARM)=0.000 E(CDIH)=11.438 E(NCS )=0.000 E(NOE )=94.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.047 E(kin)=42.706 temperature=2.423 | | Etotal =161.864 grad(E)=0.325 E(BOND)=34.813 E(ANGL)=37.212 | | E(DIHE)=7.231 E(IMPR)=17.593 E(VDW )=48.807 E(ELEC)=149.563 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=5.218 | | 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] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.00396 -0.02557 -0.01342 ang. mom. [amu A/ps] : -75230.47140-166966.33737-250304.04245 kin. ener. [Kcal/mol] : 0.30027 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12582.626 E(kin)=3907.180 temperature=221.642 | | Etotal =-16489.806 grad(E)=24.954 E(BOND)=1639.239 E(ANGL)=1245.800 | | E(DIHE)=2858.010 E(IMPR)=350.115 E(VDW )=1076.881 E(ELEC)=-23771.828 | | E(HARM)=0.000 E(CDIH)=15.194 E(NCS )=0.000 E(NOE )=96.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12993.532 E(kin)=3986.271 temperature=226.128 | | Etotal =-16979.803 grad(E)=23.743 E(BOND)=1575.153 E(ANGL)=1107.089 | | E(DIHE)=2855.300 E(IMPR)=227.452 E(VDW )=1098.164 E(ELEC)=-23957.506 | | E(HARM)=0.000 E(CDIH)=14.564 E(NCS )=0.000 E(NOE )=99.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12817.337 E(kin)=4017.491 temperature=227.899 | | Etotal =-16834.828 grad(E)=24.049 E(BOND)=1616.796 E(ANGL)=1165.793 | | E(DIHE)=2867.543 E(IMPR)=252.101 E(VDW )=1101.035 E(ELEC)=-23945.267 | | E(HARM)=0.000 E(CDIH)=11.454 E(NCS )=0.000 E(NOE )=95.718 | | 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 50 steps ----------------------- | E(kin)+E(total)=134.212 E(kin)=28.806 temperature=1.634 | | Etotal =122.262 grad(E)=0.221 E(BOND)=34.858 E(ANGL)=32.620 | | E(DIHE)=7.884 E(IMPR)=20.168 E(VDW )=17.995 E(ELEC)=80.778 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=5.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13087.939 E(kin)=3983.025 temperature=225.944 | | Etotal =-17070.965 grad(E)=23.549 E(BOND)=1557.443 E(ANGL)=1130.825 | | E(DIHE)=2850.244 E(IMPR)=245.203 E(VDW )=1123.942 E(ELEC)=-24080.338 | | E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=93.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13034.087 E(kin)=3977.510 temperature=225.631 | | Etotal =-17011.597 grad(E)=23.753 E(BOND)=1598.544 E(ANGL)=1143.140 | | E(DIHE)=2852.653 E(IMPR)=248.924 E(VDW )=1135.874 E(ELEC)=-24098.843 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=95.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.212 E(kin)=20.094 temperature=1.140 | | Etotal =32.592 grad(E)=0.162 E(BOND)=28.754 E(ANGL)=14.109 | | E(DIHE)=3.683 E(IMPR)=11.061 E(VDW )=25.565 E(ELEC)=48.973 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=7.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12925.712 E(kin)=3997.501 temperature=226.765 | | Etotal =-16923.213 grad(E)=23.901 E(BOND)=1607.670 E(ANGL)=1154.466 | | E(DIHE)=2860.098 E(IMPR)=250.512 E(VDW )=1118.454 E(ELEC)=-24022.055 | | E(HARM)=0.000 E(CDIH)=11.814 E(NCS )=0.000 E(NOE )=95.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.986 E(kin)=31.881 temperature=1.808 | | Etotal =125.765 grad(E)=0.244 E(BOND)=33.230 E(ANGL)=27.566 | | E(DIHE)=9.659 E(IMPR)=16.342 E(VDW )=28.145 E(ELEC)=101.775 | | E(HARM)=0.000 E(CDIH)=2.600 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 | ------------------------------------------------------------------------------- NBONDS: found 778228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13080.054 E(kin)=4002.782 temperature=227.065 | | Etotal =-17082.836 grad(E)=23.790 E(BOND)=1560.261 E(ANGL)=1129.311 | | E(DIHE)=2848.181 E(IMPR)=250.953 E(VDW )=1178.574 E(ELEC)=-24144.730 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=84.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13086.037 E(kin)=3966.607 temperature=225.013 | | Etotal =-17052.644 grad(E)=23.684 E(BOND)=1595.167 E(ANGL)=1138.108 | | E(DIHE)=2846.985 E(IMPR)=235.794 E(VDW )=1180.198 E(ELEC)=-24154.804 | | E(HARM)=0.000 E(CDIH)=11.009 E(NCS )=0.000 E(NOE )=94.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.433 E(kin)=26.884 temperature=1.525 | | Etotal =26.701 grad(E)=0.156 E(BOND)=38.841 E(ANGL)=13.753 | | E(DIHE)=6.765 E(IMPR)=9.370 E(VDW )=21.993 E(ELEC)=35.002 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=6.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12979.154 E(kin)=3987.203 temperature=226.181 | | Etotal =-16966.357 grad(E)=23.829 E(BOND)=1603.502 E(ANGL)=1149.013 | | E(DIHE)=2855.727 E(IMPR)=245.606 E(VDW )=1139.036 E(ELEC)=-24066.304 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=95.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.605 E(kin)=33.625 temperature=1.907 | | Etotal =120.437 grad(E)=0.241 E(BOND)=35.690 E(ANGL)=25.082 | | E(DIHE)=10.754 E(IMPR)=15.983 E(VDW )=39.198 E(ELEC)=105.971 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=6.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13127.922 E(kin)=3933.161 temperature=223.115 | | Etotal =-17061.083 grad(E)=23.882 E(BOND)=1576.227 E(ANGL)=1157.310 | | E(DIHE)=2849.621 E(IMPR)=246.405 E(VDW )=1238.750 E(ELEC)=-24242.768 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=101.474 | | 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)=-13117.478 E(kin)=3970.596 temperature=225.239 | | Etotal =-17088.074 grad(E)=23.632 E(BOND)=1595.751 E(ANGL)=1130.412 | | E(DIHE)=2852.213 E(IMPR)=246.640 E(VDW )=1183.113 E(ELEC)=-24203.721 | | E(HARM)=0.000 E(CDIH)=11.977 E(NCS )=0.000 E(NOE )=95.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.049 E(kin)=20.838 temperature=1.182 | | Etotal =22.444 grad(E)=0.146 E(BOND)=26.693 E(ANGL)=21.043 | | E(DIHE)=4.796 E(IMPR)=11.218 E(VDW )=23.574 E(ELEC)=41.091 | | E(HARM)=0.000 E(CDIH)=2.334 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13013.735 E(kin)=3983.051 temperature=225.946 | | Etotal =-16996.786 grad(E)=23.780 E(BOND)=1601.564 E(ANGL)=1144.363 | | E(DIHE)=2854.848 E(IMPR)=245.865 E(VDW )=1150.055 E(ELEC)=-24100.659 | | E(HARM)=0.000 E(CDIH)=11.653 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.910 E(kin)=31.753 temperature=1.801 | | Etotal =117.399 grad(E)=0.237 E(BOND)=33.834 E(ANGL)=25.444 | | E(DIHE)=9.737 E(IMPR)=14.942 E(VDW )=40.689 E(ELEC)=111.288 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=6.555 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.02718 0.01336 0.02977 ang. mom. [amu A/ps] :-114178.35326 -74799.59396-105363.87869 kin. ener. [Kcal/mol] : 0.63726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13493.571 E(kin)=3535.754 temperature=200.572 | | Etotal =-17029.326 grad(E)=23.987 E(BOND)=1552.334 E(ANGL)=1193.356 | | E(DIHE)=2849.621 E(IMPR)=266.011 E(VDW )=1238.750 E(ELEC)=-24242.768 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=101.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14035.804 E(kin)=3564.315 temperature=202.192 | | Etotal =-17600.118 grad(E)=22.549 E(BOND)=1489.218 E(ANGL)=1048.618 | | E(DIHE)=2852.687 E(IMPR)=230.971 E(VDW )=1173.835 E(ELEC)=-24492.200 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=91.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13819.042 E(kin)=3592.282 temperature=203.778 | | Etotal =-17411.324 grad(E)=22.748 E(BOND)=1524.497 E(ANGL)=1064.669 | | E(DIHE)=2857.674 E(IMPR)=239.542 E(VDW )=1175.301 E(ELEC)=-24377.922 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=95.122 | | 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)=163.209 E(kin)=35.130 temperature=1.993 | | Etotal =143.561 grad(E)=0.372 E(BOND)=34.777 E(ANGL)=39.856 | | E(DIHE)=4.913 E(IMPR)=9.731 E(VDW )=25.715 E(ELEC)=83.321 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=6.262 | | 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 783026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14147.896 E(kin)=3551.329 temperature=201.455 | | Etotal =-17699.225 grad(E)=21.973 E(BOND)=1468.845 E(ANGL)=1028.013 | | E(DIHE)=2848.064 E(IMPR)=215.081 E(VDW )=1274.374 E(ELEC)=-24636.292 | | E(HARM)=0.000 E(CDIH)=10.019 E(NCS )=0.000 E(NOE )=92.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14098.048 E(kin)=3538.228 temperature=200.712 | | Etotal =-17636.276 grad(E)=22.306 E(BOND)=1504.367 E(ANGL)=1009.876 | | E(DIHE)=2853.663 E(IMPR)=213.914 E(VDW )=1225.835 E(ELEC)=-24547.765 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=91.706 | | 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)=26.987 E(kin)=19.840 temperature=1.125 | | Etotal =33.125 grad(E)=0.211 E(BOND)=34.561 E(ANGL)=24.256 | | E(DIHE)=4.291 E(IMPR)=6.204 E(VDW )=23.332 E(ELEC)=53.824 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=6.398 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13958.545 E(kin)=3565.255 temperature=202.245 | | Etotal =-17523.800 grad(E)=22.527 E(BOND)=1514.432 E(ANGL)=1037.272 | | E(DIHE)=2855.668 E(IMPR)=226.728 E(VDW )=1200.568 E(ELEC)=-24462.844 | | E(HARM)=0.000 E(CDIH)=10.961 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 100 steps ----------------------- | E(kin)+E(total)=182.055 E(kin)=39.298 temperature=2.229 | | Etotal =153.311 grad(E)=0.375 E(BOND)=36.101 E(ANGL)=42.883 | | E(DIHE)=5.030 E(IMPR)=15.191 E(VDW )=35.231 E(ELEC)=110.143 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=6.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 784159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14185.166 E(kin)=3564.192 temperature=202.185 | | Etotal =-17749.359 grad(E)=22.127 E(BOND)=1465.302 E(ANGL)=1002.726 | | E(DIHE)=2843.646 E(IMPR)=204.904 E(VDW )=1230.548 E(ELEC)=-24608.284 | | E(HARM)=0.000 E(CDIH)=11.057 E(NCS )=0.000 E(NOE )=100.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14170.538 E(kin)=3531.008 temperature=200.303 | | Etotal =-17701.546 grad(E)=22.200 E(BOND)=1492.325 E(ANGL)=1009.884 | | E(DIHE)=2849.505 E(IMPR)=214.542 E(VDW )=1267.310 E(ELEC)=-24644.065 | | E(HARM)=0.000 E(CDIH)=10.428 E(NCS )=0.000 E(NOE )=98.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.543 E(kin)=22.069 temperature=1.252 | | Etotal =24.805 grad(E)=0.141 E(BOND)=33.700 E(ANGL)=21.356 | | E(DIHE)=5.460 E(IMPR)=7.683 E(VDW )=12.396 E(ELEC)=38.226 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=5.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14029.209 E(kin)=3553.839 temperature=201.598 | | Etotal =-17583.049 grad(E)=22.418 E(BOND)=1507.063 E(ANGL)=1028.143 | | E(DIHE)=2853.614 E(IMPR)=222.666 E(VDW )=1222.815 E(ELEC)=-24523.251 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=95.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.313 E(kin)=38.112 temperature=2.162 | | Etotal =151.312 grad(E)=0.352 E(BOND)=36.824 E(ANGL)=39.303 | | E(DIHE)=5.936 E(IMPR)=14.371 E(VDW )=43.227 E(ELEC)=125.987 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=6.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14153.301 E(kin)=3522.850 temperature=199.840 | | Etotal =-17676.150 grad(E)=22.217 E(BOND)=1491.626 E(ANGL)=976.579 | | E(DIHE)=2856.306 E(IMPR)=223.694 E(VDW )=1350.518 E(ELEC)=-24680.288 | | E(HARM)=0.000 E(CDIH)=10.992 E(NCS )=0.000 E(NOE )=94.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14197.467 E(kin)=3520.893 temperature=199.729 | | Etotal =-17718.361 grad(E)=22.146 E(BOND)=1494.516 E(ANGL)=1015.043 | | E(DIHE)=2850.804 E(IMPR)=216.029 E(VDW )=1261.929 E(ELEC)=-24661.977 | | E(HARM)=0.000 E(CDIH)=10.475 E(NCS )=0.000 E(NOE )=94.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.965 E(kin)=20.106 temperature=1.141 | | Etotal =31.316 grad(E)=0.107 E(BOND)=33.218 E(ANGL)=19.650 | | E(DIHE)=8.111 E(IMPR)=6.983 E(VDW )=50.203 E(ELEC)=46.591 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=6.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14071.274 E(kin)=3545.603 temperature=201.130 | | Etotal =-17616.877 grad(E)=22.350 E(BOND)=1503.926 E(ANGL)=1024.868 | | E(DIHE)=2852.911 E(IMPR)=221.007 E(VDW )=1232.594 E(ELEC)=-24557.932 | | E(HARM)=0.000 E(CDIH)=10.706 E(NCS )=0.000 E(NOE )=95.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.852 E(kin)=37.336 temperature=2.118 | | Etotal =144.394 grad(E)=0.331 E(BOND)=36.365 E(ANGL)=35.878 | | E(DIHE)=6.660 E(IMPR)=13.242 E(VDW )=48.150 E(ELEC)=126.711 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=6.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.01641 0.00547 0.00788 ang. mom. [amu A/ps] : 17651.51132 105715.66281 -71678.95757 kin. ener. [Kcal/mol] : 0.12774 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14572.770 E(kin)=3083.175 temperature=174.898 | | Etotal =-17655.945 grad(E)=22.270 E(BOND)=1470.265 E(ANGL)=1009.277 | | E(DIHE)=2856.306 E(IMPR)=232.563 E(VDW )=1350.518 E(ELEC)=-24680.288 | | E(HARM)=0.000 E(CDIH)=10.992 E(NCS )=0.000 E(NOE )=94.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15085.230 E(kin)=3141.866 temperature=178.228 | | Etotal =-18227.096 grad(E)=20.933 E(BOND)=1377.952 E(ANGL)=917.192 | | E(DIHE)=2849.785 E(IMPR)=186.797 E(VDW )=1278.169 E(ELEC)=-24950.444 | | E(HARM)=0.000 E(CDIH)=10.068 E(NCS )=0.000 E(NOE )=103.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14888.558 E(kin)=3148.792 temperature=178.621 | | Etotal =-18037.350 grad(E)=21.339 E(BOND)=1433.757 E(ANGL)=953.415 | | E(DIHE)=2857.841 E(IMPR)=201.716 E(VDW )=1284.625 E(ELEC)=-24871.194 | | E(HARM)=0.000 E(CDIH)=10.427 E(NCS )=0.000 E(NOE )=92.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.838 E(kin)=33.259 temperature=1.887 | | Etotal =136.592 grad(E)=0.290 E(BOND)=41.839 E(ANGL)=32.931 | | E(DIHE)=5.637 E(IMPR)=11.297 E(VDW )=28.247 E(ELEC)=67.693 | | E(HARM)=0.000 E(CDIH)=1.968 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 | ------------------------------------------------------------------------------- NBONDS: found 787262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15188.579 E(kin)=3068.547 temperature=174.069 | | Etotal =-18257.125 grad(E)=20.738 E(BOND)=1449.806 E(ANGL)=924.467 | | E(DIHE)=2839.555 E(IMPR)=179.122 E(VDW )=1401.582 E(ELEC)=-25157.999 | | E(HARM)=0.000 E(CDIH)=10.842 E(NCS )=0.000 E(NOE )=95.500 | | 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)=-15141.057 E(kin)=3095.320 temperature=175.587 | | Etotal =-18236.377 grad(E)=20.888 E(BOND)=1411.967 E(ANGL)=925.952 | | E(DIHE)=2844.352 E(IMPR)=195.144 E(VDW )=1355.625 E(ELEC)=-25071.924 | | E(HARM)=0.000 E(CDIH)=8.475 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)=24.551 E(kin)=19.908 temperature=1.129 | | Etotal =30.059 grad(E)=0.143 E(BOND)=33.878 E(ANGL)=20.525 | | E(DIHE)=3.157 E(IMPR)=10.229 E(VDW )=25.942 E(ELEC)=46.331 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=3.602 | | 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)=-15014.807 E(kin)=3122.056 temperature=177.104 | | Etotal =-18136.863 grad(E)=21.113 E(BOND)=1422.862 E(ANGL)=939.684 | | E(DIHE)=2851.097 E(IMPR)=198.430 E(VDW )=1320.125 E(ELEC)=-24971.559 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=93.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.336 E(kin)=38.289 temperature=2.172 | | Etotal =140.297 grad(E)=0.321 E(BOND)=39.596 E(ANGL)=30.682 | | E(DIHE)=8.146 E(IMPR)=11.266 E(VDW )=44.673 E(ELEC)=115.921 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=4.703 | | 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 787614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15218.406 E(kin)=3081.459 temperature=174.801 | | Etotal =-18299.865 grad(E)=20.656 E(BOND)=1438.167 E(ANGL)=919.855 | | E(DIHE)=2851.407 E(IMPR)=189.532 E(VDW )=1346.103 E(ELEC)=-25140.195 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=89.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15197.337 E(kin)=3088.979 temperature=175.228 | | Etotal =-18286.316 grad(E)=20.793 E(BOND)=1413.540 E(ANGL)=906.885 | | E(DIHE)=2846.303 E(IMPR)=192.157 E(VDW )=1414.392 E(ELEC)=-25160.290 | | E(HARM)=0.000 E(CDIH)=8.899 E(NCS )=0.000 E(NOE )=91.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.839 E(kin)=24.072 temperature=1.366 | | Etotal =29.397 grad(E)=0.179 E(BOND)=38.399 E(ANGL)=15.435 | | E(DIHE)=4.513 E(IMPR)=7.872 E(VDW )=28.873 E(ELEC)=45.301 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=5.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15075.651 E(kin)=3111.030 temperature=176.479 | | Etotal =-18186.681 grad(E)=21.007 E(BOND)=1419.755 E(ANGL)=928.751 | | E(DIHE)=2849.499 E(IMPR)=196.339 E(VDW )=1351.547 E(ELEC)=-25034.469 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=92.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.905 E(kin)=37.598 temperature=2.133 | | Etotal =135.550 grad(E)=0.320 E(BOND)=39.446 E(ANGL)=30.758 | | E(DIHE)=7.492 E(IMPR)=10.678 E(VDW )=59.859 E(ELEC)=132.506 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=4.929 | | 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 788510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15198.205 E(kin)=3058.495 temperature=173.498 | | Etotal =-18256.700 grad(E)=20.913 E(BOND)=1467.383 E(ANGL)=951.490 | | E(DIHE)=2847.106 E(IMPR)=189.970 E(VDW )=1348.794 E(ELEC)=-25175.517 | | E(HARM)=0.000 E(CDIH)=8.985 E(NCS )=0.000 E(NOE )=105.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15178.907 E(kin)=3082.413 temperature=174.855 | | Etotal =-18261.320 grad(E)=20.835 E(BOND)=1409.110 E(ANGL)=924.777 | | E(DIHE)=2850.429 E(IMPR)=191.573 E(VDW )=1319.856 E(ELEC)=-25061.144 | | E(HARM)=0.000 E(CDIH)=9.308 E(NCS )=0.000 E(NOE )=94.772 | | 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)=26.620 E(kin)=30.563 temperature=1.734 | | Etotal =36.069 grad(E)=0.138 E(BOND)=38.263 E(ANGL)=17.914 | | E(DIHE)=3.772 E(IMPR)=9.134 E(VDW )=14.383 E(ELEC)=49.281 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=5.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15101.465 E(kin)=3103.876 temperature=176.073 | | Etotal =-18205.341 grad(E)=20.964 E(BOND)=1417.093 E(ANGL)=927.757 | | E(DIHE)=2849.731 E(IMPR)=195.148 E(VDW )=1343.624 E(ELEC)=-25041.138 | | E(HARM)=0.000 E(CDIH)=9.277 E(NCS )=0.000 E(NOE )=93.167 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.415 E(kin)=38.043 temperature=2.158 | | Etotal =123.086 grad(E)=0.295 E(BOND)=39.424 E(ANGL)=28.156 | | E(DIHE)=6.769 E(IMPR)=10.518 E(VDW )=54.105 E(ELEC)=117.936 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=5.220 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.01194 0.01845 -0.03062 ang. mom. [amu A/ps] : 30071.17787 -40322.30565 -26137.65765 kin. ener. [Kcal/mol] : 0.50200 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15546.062 E(kin)=2679.664 temperature=152.009 | | Etotal =-18225.726 grad(E)=21.068 E(BOND)=1456.940 E(ANGL)=982.604 | | E(DIHE)=2847.106 E(IMPR)=200.273 E(VDW )=1348.794 E(ELEC)=-25175.517 | | E(HARM)=0.000 E(CDIH)=8.985 E(NCS )=0.000 E(NOE )=105.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16108.052 E(kin)=2661.717 temperature=150.991 | | Etotal =-18769.769 grad(E)=19.519 E(BOND)=1349.120 E(ANGL)=822.197 | | E(DIHE)=2854.943 E(IMPR)=177.046 E(VDW )=1394.613 E(ELEC)=-25465.549 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=90.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15904.982 E(kin)=2712.366 temperature=153.864 | | Etotal =-18617.348 grad(E)=19.864 E(BOND)=1337.356 E(ANGL)=849.414 | | E(DIHE)=2849.772 E(IMPR)=185.385 E(VDW )=1354.346 E(ELEC)=-25296.052 | | E(HARM)=0.000 E(CDIH)=11.410 E(NCS )=0.000 E(NOE )=91.021 | | 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)=172.843 E(kin)=41.278 temperature=2.342 | | Etotal =142.819 grad(E)=0.366 E(BOND)=34.484 E(ANGL)=37.559 | | E(DIHE)=2.780 E(IMPR)=10.770 E(VDW )=19.914 E(ELEC)=83.567 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=6.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16202.313 E(kin)=2664.616 temperature=151.155 | | Etotal =-18866.929 grad(E)=19.115 E(BOND)=1350.054 E(ANGL)=782.821 | | E(DIHE)=2843.798 E(IMPR)=168.289 E(VDW )=1616.111 E(ELEC)=-25735.517 | | E(HARM)=0.000 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=97.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16160.014 E(kin)=2655.361 temperature=150.630 | | Etotal =-18815.376 grad(E)=19.395 E(BOND)=1321.982 E(ANGL)=813.356 | | E(DIHE)=2848.591 E(IMPR)=173.846 E(VDW )=1525.696 E(ELEC)=-25602.771 | | E(HARM)=0.000 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=94.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.915 E(kin)=20.290 temperature=1.151 | | Etotal =36.628 grad(E)=0.201 E(BOND)=33.093 E(ANGL)=19.384 | | E(DIHE)=3.762 E(IMPR)=5.808 E(VDW )=63.963 E(ELEC)=89.625 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=4.245 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16032.498 E(kin)=2683.864 temperature=152.247 | | Etotal =-18716.362 grad(E)=19.629 E(BOND)=1329.669 E(ANGL)=831.385 | | E(DIHE)=2849.182 E(IMPR)=179.615 E(VDW )=1440.021 E(ELEC)=-25449.412 | | E(HARM)=0.000 E(CDIH)=10.596 E(NCS )=0.000 E(NOE )=92.582 | | 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 100 steps ----------------------- | E(kin)+E(total)=178.064 E(kin)=43.245 temperature=2.453 | | Etotal =143.782 grad(E)=0.377 E(BOND)=34.658 E(ANGL)=34.903 | | E(DIHE)=3.360 E(IMPR)=10.400 E(VDW )=97.898 E(ELEC)=176.145 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=5.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16231.969 E(kin)=2641.266 temperature=149.830 | | Etotal =-18873.235 grad(E)=19.220 E(BOND)=1322.875 E(ANGL)=788.742 | | E(DIHE)=2841.118 E(IMPR)=180.321 E(VDW )=1576.938 E(ELEC)=-25692.294 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=101.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16236.148 E(kin)=2647.492 temperature=150.184 | | Etotal =-18883.639 grad(E)=19.263 E(BOND)=1313.984 E(ANGL)=808.066 | | E(DIHE)=2842.800 E(IMPR)=172.261 E(VDW )=1555.981 E(ELEC)=-25676.588 | | E(HARM)=0.000 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=90.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.144 E(kin)=18.216 temperature=1.033 | | Etotal =19.834 grad(E)=0.168 E(BOND)=36.309 E(ANGL)=12.761 | | E(DIHE)=2.486 E(IMPR)=4.371 E(VDW )=28.141 E(ELEC)=38.598 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=3.830 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16100.381 E(kin)=2671.740 temperature=151.559 | | Etotal =-18772.121 grad(E)=19.507 E(BOND)=1324.441 E(ANGL)=823.612 | | E(DIHE)=2847.054 E(IMPR)=177.164 E(VDW )=1478.674 E(ELEC)=-25525.137 | | E(HARM)=0.000 E(CDIH)=10.083 E(NCS )=0.000 E(NOE )=91.987 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.444 E(kin)=40.637 temperature=2.305 | | Etotal =141.885 grad(E)=0.366 E(BOND)=35.985 E(ANGL)=31.421 | | E(DIHE)=4.317 E(IMPR)=9.513 E(VDW )=98.191 E(ELEC)=180.693 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=5.243 | | 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 796591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16255.109 E(kin)=2658.577 temperature=150.812 | | Etotal =-18913.686 grad(E)=19.207 E(BOND)=1321.070 E(ANGL)=819.141 | | E(DIHE)=2848.743 E(IMPR)=174.403 E(VDW )=1467.682 E(ELEC)=-25648.959 | | E(HARM)=0.000 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=95.641 | | 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)=-16260.451 E(kin)=2647.785 temperature=150.200 | | Etotal =-18908.236 grad(E)=19.218 E(BOND)=1302.031 E(ANGL)=814.077 | | E(DIHE)=2846.668 E(IMPR)=174.760 E(VDW )=1499.918 E(ELEC)=-25648.374 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=94.049 | | 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)=17.391 E(kin)=17.307 temperature=0.982 | | Etotal =20.235 grad(E)=0.102 E(BOND)=27.981 E(ANGL)=14.145 | | E(DIHE)=4.856 E(IMPR)=6.746 E(VDW )=30.671 E(ELEC)=43.464 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=4.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16140.399 E(kin)=2665.751 temperature=151.219 | | Etotal =-18806.150 grad(E)=19.435 E(BOND)=1318.838 E(ANGL)=821.228 | | E(DIHE)=2846.958 E(IMPR)=176.563 E(VDW )=1483.985 E(ELEC)=-25555.946 | | E(HARM)=0.000 E(CDIH)=9.721 E(NCS )=0.000 E(NOE )=92.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.442 E(kin)=37.696 temperature=2.138 | | Etotal =136.656 grad(E)=0.345 E(BOND)=35.512 E(ANGL)=28.417 | | E(DIHE)=4.461 E(IMPR)=8.963 E(VDW )=86.896 E(ELEC)=166.756 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=5.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.02614 0.00180 0.02756 ang. mom. [amu A/ps] : 68648.62694-139242.37727 -44165.18396 kin. ener. [Kcal/mol] : 0.51100 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16693.955 E(kin)=2186.441 temperature=124.030 | | Etotal =-18880.396 grad(E)=19.374 E(BOND)=1321.070 E(ANGL)=846.828 | | E(DIHE)=2848.743 E(IMPR)=180.007 E(VDW )=1467.682 E(ELEC)=-25648.959 | | E(HARM)=0.000 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=95.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17146.537 E(kin)=2217.686 temperature=125.802 | | Etotal =-19364.223 grad(E)=18.070 E(BOND)=1247.729 E(ANGL)=728.108 | | E(DIHE)=2835.816 E(IMPR)=147.494 E(VDW )=1557.193 E(ELEC)=-25982.650 | | E(HARM)=0.000 E(CDIH)=9.245 E(NCS )=0.000 E(NOE )=92.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16957.087 E(kin)=2259.240 temperature=128.159 | | Etotal =-19216.328 grad(E)=18.271 E(BOND)=1236.917 E(ANGL)=755.949 | | E(DIHE)=2841.053 E(IMPR)=163.279 E(VDW )=1465.953 E(ELEC)=-25780.720 | | E(HARM)=0.000 E(CDIH)=8.707 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)=144.155 E(kin)=29.241 temperature=1.659 | | Etotal =130.117 grad(E)=0.356 E(BOND)=35.804 E(ANGL)=29.510 | | E(DIHE)=6.811 E(IMPR)=9.604 E(VDW )=35.020 E(ELEC)=118.811 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=4.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17215.400 E(kin)=2222.154 temperature=126.056 | | Etotal =-19437.553 grad(E)=17.541 E(BOND)=1225.238 E(ANGL)=696.445 | | E(DIHE)=2835.641 E(IMPR)=161.296 E(VDW )=1657.349 E(ELEC)=-26110.732 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=90.719 | | 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)=-17176.150 E(kin)=2211.628 temperature=125.458 | | Etotal =-19387.778 grad(E)=17.844 E(BOND)=1221.621 E(ANGL)=726.041 | | E(DIHE)=2841.051 E(IMPR)=157.645 E(VDW )=1615.948 E(ELEC)=-26050.768 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=92.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.824 E(kin)=19.205 temperature=1.089 | | Etotal =27.827 grad(E)=0.189 E(BOND)=35.827 E(ANGL)=13.625 | | E(DIHE)=2.861 E(IMPR)=5.426 E(VDW )=21.786 E(ELEC)=48.258 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=3.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17066.619 E(kin)=2235.434 temperature=126.809 | | Etotal =-19302.053 grad(E)=18.058 E(BOND)=1229.269 E(ANGL)=740.995 | | E(DIHE)=2841.052 E(IMPR)=160.462 E(VDW )=1540.950 E(ELEC)=-25915.744 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=92.359 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.154 E(kin)=34.331 temperature=1.948 | | Etotal =127.284 grad(E)=0.356 E(BOND)=36.623 E(ANGL)=27.420 | | E(DIHE)=5.224 E(IMPR)=8.293 E(VDW )=80.468 E(ELEC)=162.647 | | E(HARM)=0.000 E(CDIH)=1.445 E(NCS )=0.000 E(NOE )=3.990 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 798259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17225.024 E(kin)=2231.423 temperature=126.581 | | Etotal =-19456.447 grad(E)=17.575 E(BOND)=1196.064 E(ANGL)=702.190 | | E(DIHE)=2846.372 E(IMPR)=162.344 E(VDW )=1593.478 E(ELEC)=-26054.369 | | E(HARM)=0.000 E(CDIH)=9.096 E(NCS )=0.000 E(NOE )=88.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17216.317 E(kin)=2204.892 temperature=125.076 | | Etotal =-19421.209 grad(E)=17.789 E(BOND)=1218.464 E(ANGL)=710.233 | | E(DIHE)=2842.998 E(IMPR)=157.598 E(VDW )=1642.366 E(ELEC)=-26093.584 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=92.299 | | 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)=5.159 E(kin)=17.027 temperature=0.966 | | Etotal =18.168 grad(E)=0.202 E(BOND)=33.115 E(ANGL)=12.857 | | E(DIHE)=5.654 E(IMPR)=7.359 E(VDW )=25.721 E(ELEC)=28.874 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=3.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17116.518 E(kin)=2225.254 temperature=126.231 | | Etotal =-19341.772 grad(E)=17.968 E(BOND)=1225.667 E(ANGL)=730.741 | | E(DIHE)=2841.701 E(IMPR)=159.507 E(VDW )=1574.755 E(ELEC)=-25975.024 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=92.339 | | 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 150 steps ----------------------- | E(kin)+E(total)=141.491 E(kin)=33.010 temperature=1.873 | | Etotal =118.600 grad(E)=0.338 E(BOND)=35.856 E(ANGL)=27.688 | | E(DIHE)=5.449 E(IMPR)=8.107 E(VDW )=82.600 E(ELEC)=157.931 | | E(HARM)=0.000 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=3.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17226.205 E(kin)=2208.506 temperature=125.281 | | Etotal =-19434.711 grad(E)=17.741 E(BOND)=1211.194 E(ANGL)=735.676 | | E(DIHE)=2848.075 E(IMPR)=165.313 E(VDW )=1534.730 E(ELEC)=-26024.732 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=86.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17212.990 E(kin)=2203.542 temperature=125.000 | | Etotal =-19416.532 grad(E)=17.773 E(BOND)=1208.721 E(ANGL)=718.937 | | E(DIHE)=2850.097 E(IMPR)=163.601 E(VDW )=1562.104 E(ELEC)=-26017.284 | | E(HARM)=0.000 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=86.584 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.107 E(kin)=15.828 temperature=0.898 | | Etotal =19.864 grad(E)=0.116 E(BOND)=28.211 E(ANGL)=12.643 | | E(DIHE)=2.640 E(IMPR)=5.480 E(VDW )=15.762 E(ELEC)=23.278 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=2.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17140.636 E(kin)=2219.826 temperature=125.923 | | Etotal =-19360.462 grad(E)=17.919 E(BOND)=1221.431 E(ANGL)=727.790 | | E(DIHE)=2843.800 E(IMPR)=160.531 E(VDW )=1571.593 E(ELEC)=-25985.589 | | E(HARM)=0.000 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=90.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.651 E(kin)=31.117 temperature=1.765 | | Etotal =108.148 grad(E)=0.310 E(BOND)=34.886 E(ANGL)=25.319 | | E(DIHE)=6.102 E(IMPR)=7.743 E(VDW )=72.175 E(ELEC)=138.481 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=4.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.02164 -0.01976 -0.00250 ang. mom. [amu A/ps] : -37673.09200 29347.48339 131094.11003 kin. ener. [Kcal/mol] : 0.30556 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17670.327 E(kin)=1742.333 temperature=98.837 | | Etotal =-19412.660 grad(E)=17.852 E(BOND)=1211.194 E(ANGL)=757.726 | | E(DIHE)=2848.075 E(IMPR)=165.313 E(VDW )=1534.730 E(ELEC)=-26024.732 | | E(HARM)=0.000 E(CDIH)=8.755 E(NCS )=0.000 E(NOE )=86.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18127.566 E(kin)=1767.024 temperature=100.237 | | Etotal =-19894.589 grad(E)=16.300 E(BOND)=1100.153 E(ANGL)=651.328 | | E(DIHE)=2832.932 E(IMPR)=145.692 E(VDW )=1646.814 E(ELEC)=-26369.937 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=87.146 | | 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)=-17948.683 E(kin)=1819.068 temperature=103.190 | | Etotal =-19767.751 grad(E)=16.464 E(BOND)=1134.110 E(ANGL)=644.339 | | E(DIHE)=2841.011 E(IMPR)=147.879 E(VDW )=1571.782 E(ELEC)=-26207.770 | | E(HARM)=0.000 E(CDIH)=10.985 E(NCS )=0.000 E(NOE )=89.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.330 E(kin)=33.179 temperature=1.882 | | Etotal =127.742 grad(E)=0.423 E(BOND)=25.108 E(ANGL)=29.123 | | E(DIHE)=4.094 E(IMPR)=6.704 E(VDW )=27.835 E(ELEC)=104.298 | | E(HARM)=0.000 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18191.793 E(kin)=1771.130 temperature=100.470 | | Etotal =-19962.923 grad(E)=15.753 E(BOND)=1096.933 E(ANGL)=609.939 | | E(DIHE)=2836.491 E(IMPR)=144.951 E(VDW )=1730.808 E(ELEC)=-26472.784 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=82.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18169.076 E(kin)=1769.963 temperature=100.404 | | Etotal =-19939.039 grad(E)=15.983 E(BOND)=1116.159 E(ANGL)=615.411 | | E(DIHE)=2835.746 E(IMPR)=143.288 E(VDW )=1694.206 E(ELEC)=-26442.367 | | E(HARM)=0.000 E(CDIH)=8.917 E(NCS )=0.000 E(NOE )=89.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.899 E(kin)=15.604 temperature=0.885 | | Etotal =22.318 grad(E)=0.251 E(BOND)=14.962 E(ANGL)=14.210 | | E(DIHE)=3.643 E(IMPR)=7.202 E(VDW )=28.560 E(ELEC)=36.340 | | E(HARM)=0.000 E(CDIH)=1.442 E(NCS )=0.000 E(NOE )=5.591 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18058.880 E(kin)=1794.516 temperature=101.797 | | Etotal =-19853.395 grad(E)=16.223 E(BOND)=1125.135 E(ANGL)=629.875 | | E(DIHE)=2838.378 E(IMPR)=145.584 E(VDW )=1632.994 E(ELEC)=-26325.069 | | E(HARM)=0.000 E(CDIH)=9.951 E(NCS )=0.000 E(NOE )=89.757 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.750 E(kin)=35.707 temperature=2.026 | | Etotal =125.471 grad(E)=0.423 E(BOND)=22.532 E(ANGL)=27.097 | | E(DIHE)=4.684 E(IMPR)=7.327 E(VDW )=67.395 E(ELEC)=140.919 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=4.708 | | 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 800962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18205.703 E(kin)=1762.378 temperature=99.974 | | Etotal =-19968.081 grad(E)=15.889 E(BOND)=1091.345 E(ANGL)=610.067 | | E(DIHE)=2841.756 E(IMPR)=136.152 E(VDW )=1620.705 E(ELEC)=-26367.720 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=91.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18197.315 E(kin)=1764.660 temperature=100.103 | | Etotal =-19961.975 grad(E)=15.925 E(BOND)=1113.278 E(ANGL)=606.658 | | E(DIHE)=2842.254 E(IMPR)=138.941 E(VDW )=1679.548 E(ELEC)=-26439.987 | | E(HARM)=0.000 E(CDIH)=8.957 E(NCS )=0.000 E(NOE )=88.376 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.256 E(kin)=11.550 temperature=0.655 | | Etotal =14.108 grad(E)=0.163 E(BOND)=12.397 E(ANGL)=11.583 | | E(DIHE)=3.758 E(IMPR)=4.983 E(VDW )=22.764 E(ELEC)=26.539 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=2.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18105.025 E(kin)=1784.564 temperature=101.232 | | Etotal =-19889.588 grad(E)=16.124 E(BOND)=1121.182 E(ANGL)=622.136 | | E(DIHE)=2839.670 E(IMPR)=143.369 E(VDW )=1648.512 E(ELEC)=-26363.375 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=89.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.120 E(kin)=33.054 temperature=1.875 | | Etotal =114.811 grad(E)=0.385 E(BOND)=20.517 E(ANGL)=25.574 | | E(DIHE)=4.762 E(IMPR)=7.339 E(VDW )=60.683 E(ELEC)=128.095 | | E(HARM)=0.000 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=4.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18143.589 E(kin)=1753.581 temperature=99.475 | | Etotal =-19897.169 grad(E)=16.221 E(BOND)=1121.352 E(ANGL)=630.106 | | E(DIHE)=2845.872 E(IMPR)=152.106 E(VDW )=1588.676 E(ELEC)=-26328.733 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=85.691 | | 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)=-18171.673 E(kin)=1755.419 temperature=99.579 | | Etotal =-19927.091 grad(E)=15.967 E(BOND)=1109.738 E(ANGL)=621.031 | | E(DIHE)=2848.525 E(IMPR)=137.084 E(VDW )=1589.112 E(ELEC)=-26329.160 | | E(HARM)=0.000 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=89.505 | | 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)=17.592 E(kin)=9.298 temperature=0.527 | | Etotal =18.549 grad(E)=0.162 E(BOND)=15.575 E(ANGL)=13.089 | | E(DIHE)=2.678 E(IMPR)=7.007 E(VDW )=8.991 E(ELEC)=19.606 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=4.010 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18121.687 E(kin)=1777.277 temperature=100.819 | | Etotal =-19898.964 grad(E)=16.084 E(BOND)=1118.321 E(ANGL)=621.860 | | E(DIHE)=2841.884 E(IMPR)=141.798 E(VDW )=1633.662 E(ELEC)=-26354.821 | | E(HARM)=0.000 E(CDIH)=8.983 E(NCS )=0.000 E(NOE )=89.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.041 E(kin)=31.627 temperature=1.794 | | Etotal =101.173 grad(E)=0.349 E(BOND)=20.023 E(ANGL)=23.099 | | E(DIHE)=5.788 E(IMPR)=7.751 E(VDW )=58.682 E(ELEC)=112.347 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.01095 -0.00529 0.01156 ang. mom. [amu A/ps] : 83810.91437 3991.45229 -154.62417 kin. ener. [Kcal/mol] : 0.09947 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18554.952 E(kin)=1342.218 temperature=76.140 | | Etotal =-19897.169 grad(E)=16.221 E(BOND)=1121.352 E(ANGL)=630.106 | | E(DIHE)=2845.872 E(IMPR)=152.106 E(VDW )=1588.676 E(ELEC)=-26328.733 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=85.691 | | 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 802524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19096.107 E(kin)=1339.842 temperature=76.005 | | Etotal =-20435.949 grad(E)=13.947 E(BOND)=1000.861 E(ANGL)=521.231 | | E(DIHE)=2834.331 E(IMPR)=122.442 E(VDW )=1619.589 E(ELEC)=-26637.366 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=95.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18899.872 E(kin)=1387.869 temperature=78.729 | | Etotal =-20287.741 grad(E)=14.303 E(BOND)=1021.711 E(ANGL)=537.486 | | E(DIHE)=2842.622 E(IMPR)=126.563 E(VDW )=1577.590 E(ELEC)=-26488.411 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=87.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.722 E(kin)=38.230 temperature=2.169 | | Etotal =132.635 grad(E)=0.557 E(BOND)=23.548 E(ANGL)=26.994 | | E(DIHE)=6.634 E(IMPR)=7.564 E(VDW )=15.855 E(ELEC)=86.430 | | E(HARM)=0.000 E(CDIH)=0.908 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19148.554 E(kin)=1336.220 temperature=75.799 | | Etotal =-20484.774 grad(E)=13.526 E(BOND)=1006.627 E(ANGL)=505.485 | | E(DIHE)=2832.409 E(IMPR)=121.521 E(VDW )=1737.932 E(ELEC)=-26782.577 | | E(HARM)=0.000 E(CDIH)=8.968 E(NCS )=0.000 E(NOE )=84.861 | | 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)=-19126.344 E(kin)=1327.958 temperature=75.331 | | Etotal =-20454.302 grad(E)=13.769 E(BOND)=1004.562 E(ANGL)=514.821 | | E(DIHE)=2835.504 E(IMPR)=121.215 E(VDW )=1688.648 E(ELEC)=-26716.944 | | E(HARM)=0.000 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=89.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.899 E(kin)=15.049 temperature=0.854 | | Etotal =19.933 grad(E)=0.290 E(BOND)=13.713 E(ANGL)=11.324 | | E(DIHE)=2.702 E(IMPR)=2.764 E(VDW )=28.853 E(ELEC)=40.099 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=2.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19013.108 E(kin)=1357.914 temperature=77.030 | | Etotal =-20371.021 grad(E)=14.036 E(BOND)=1013.136 E(ANGL)=526.153 | | E(DIHE)=2839.063 E(IMPR)=123.889 E(VDW )=1633.119 E(ELEC)=-26602.678 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=88.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.191 E(kin)=41.729 temperature=2.367 | | Etotal =126.215 grad(E)=0.518 E(BOND)=21.090 E(ANGL)=23.599 | | E(DIHE)=6.190 E(IMPR)=6.291 E(VDW )=60.211 E(ELEC)=132.649 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=4.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19119.066 E(kin)=1328.336 temperature=75.352 | | Etotal =-20447.402 grad(E)=13.654 E(BOND)=1005.088 E(ANGL)=535.927 | | E(DIHE)=2829.148 E(IMPR)=119.659 E(VDW )=1738.426 E(ELEC)=-26770.620 | | E(HARM)=0.000 E(CDIH)=8.792 E(NCS )=0.000 E(NOE )=86.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19143.097 E(kin)=1318.330 temperature=74.785 | | Etotal =-20461.427 grad(E)=13.716 E(BOND)=1003.079 E(ANGL)=518.692 | | E(DIHE)=2832.290 E(IMPR)=119.602 E(VDW )=1739.652 E(ELEC)=-26770.512 | | E(HARM)=0.000 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=87.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.651 E(kin)=11.922 temperature=0.676 | | Etotal =17.292 grad(E)=0.196 E(BOND)=14.078 E(ANGL)=11.687 | | E(DIHE)=1.605 E(IMPR)=3.235 E(VDW )=12.293 E(ELEC)=21.955 | | E(HARM)=0.000 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=2.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19056.438 E(kin)=1344.719 temperature=76.282 | | Etotal =-20401.157 grad(E)=13.929 E(BOND)=1009.784 E(ANGL)=523.666 | | E(DIHE)=2836.805 E(IMPR)=122.460 E(VDW )=1668.630 E(ELEC)=-26658.622 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=88.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.285 E(kin)=39.452 temperature=2.238 | | Etotal =111.965 grad(E)=0.463 E(BOND)=19.623 E(ANGL)=20.716 | | E(DIHE)=6.050 E(IMPR)=5.827 E(VDW )=70.635 E(ELEC)=134.725 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=3.602 | | 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 806217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19122.936 E(kin)=1315.170 temperature=74.605 | | Etotal =-20438.106 grad(E)=13.909 E(BOND)=1022.423 E(ANGL)=530.304 | | E(DIHE)=2830.798 E(IMPR)=124.254 E(VDW )=1664.173 E(ELEC)=-26707.386 | | E(HARM)=0.000 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=87.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19119.906 E(kin)=1322.714 temperature=75.033 | | Etotal =-20442.620 grad(E)=13.785 E(BOND)=1009.348 E(ANGL)=529.378 | | E(DIHE)=2833.508 E(IMPR)=121.239 E(VDW )=1667.467 E(ELEC)=-26700.142 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=88.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.671 E(kin)=7.872 temperature=0.447 | | Etotal =8.319 grad(E)=0.133 E(BOND)=16.057 E(ANGL)=6.720 | | E(DIHE)=3.923 E(IMPR)=4.962 E(VDW )=24.520 E(ELEC)=28.354 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=1.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19072.305 E(kin)=1339.218 temperature=75.969 | | Etotal =-20411.522 grad(E)=13.893 E(BOND)=1009.675 E(ANGL)=525.094 | | E(DIHE)=2835.981 E(IMPR)=122.155 E(VDW )=1668.339 E(ELEC)=-26669.002 | | E(HARM)=0.000 E(CDIH)=8.038 E(NCS )=0.000 E(NOE )=88.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.794 E(kin)=35.688 temperature=2.024 | | Etotal =98.700 grad(E)=0.411 E(BOND)=18.796 E(ANGL)=18.419 | | E(DIHE)=5.774 E(IMPR)=5.648 E(VDW )=62.390 E(ELEC)=118.901 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=3.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : -0.00059 -0.00102 0.00713 ang. mom. [amu A/ps] : 17761.95904 -549.78386 43555.75856 kin. ener. [Kcal/mol] : 0.01844 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19561.798 E(kin)=876.307 temperature=49.710 | | Etotal =-20438.106 grad(E)=13.909 E(BOND)=1022.423 E(ANGL)=530.304 | | E(DIHE)=2830.798 E(IMPR)=124.254 E(VDW )=1664.173 E(ELEC)=-26707.386 | | E(HARM)=0.000 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=87.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20028.469 E(kin)=901.099 temperature=51.116 | | Etotal =-20929.567 grad(E)=11.362 E(BOND)=910.504 E(ANGL)=424.278 | | E(DIHE)=2826.471 E(IMPR)=99.696 E(VDW )=1752.108 E(ELEC)=-27035.909 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=86.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19855.775 E(kin)=938.467 temperature=53.236 | | Etotal =-20794.242 grad(E)=11.879 E(BOND)=918.524 E(ANGL)=448.671 | | E(DIHE)=2827.602 E(IMPR)=105.425 E(VDW )=1656.594 E(ELEC)=-26845.207 | | E(HARM)=0.000 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=86.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.983 E(kin)=32.320 temperature=1.833 | | Etotal =119.087 grad(E)=0.573 E(BOND)=21.688 E(ANGL)=23.524 | | E(DIHE)=2.621 E(IMPR)=6.937 E(VDW )=38.916 E(ELEC)=100.666 | | E(HARM)=0.000 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=2.481 | | 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 807693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20096.874 E(kin)=881.076 temperature=49.981 | | Etotal =-20977.950 grad(E)=10.954 E(BOND)=918.923 E(ANGL)=406.561 | | E(DIHE)=2824.595 E(IMPR)=104.232 E(VDW )=1801.661 E(ELEC)=-27125.836 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=83.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20062.719 E(kin)=888.918 temperature=50.425 | | Etotal =-20951.637 grad(E)=11.254 E(BOND)=899.809 E(ANGL)=417.201 | | E(DIHE)=2828.869 E(IMPR)=100.144 E(VDW )=1791.103 E(ELEC)=-27081.141 | | E(HARM)=0.000 E(CDIH)=7.268 E(NCS )=0.000 E(NOE )=85.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.304 E(kin)=11.165 temperature=0.633 | | Etotal =22.512 grad(E)=0.243 E(BOND)=18.063 E(ANGL)=9.098 | | E(DIHE)=2.015 E(IMPR)=3.621 E(VDW )=10.128 E(ELEC)=29.178 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=3.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19959.247 E(kin)=913.693 temperature=51.831 | | Etotal =-20872.939 grad(E)=11.566 E(BOND)=909.167 E(ANGL)=432.936 | | E(DIHE)=2828.236 E(IMPR)=102.784 E(VDW )=1723.848 E(ELEC)=-26963.174 | | E(HARM)=0.000 E(CDIH)=7.326 E(NCS )=0.000 E(NOE )=85.937 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.309 E(kin)=34.618 temperature=1.964 | | Etotal =116.351 grad(E)=0.540 E(BOND)=22.042 E(ANGL)=23.784 | | E(DIHE)=2.422 E(IMPR)=6.131 E(VDW )=73.018 E(ELEC)=139.315 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=3.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20087.437 E(kin)=880.569 temperature=49.952 | | Etotal =-20968.007 grad(E)=11.228 E(BOND)=907.611 E(ANGL)=421.327 | | E(DIHE)=2833.309 E(IMPR)=98.299 E(VDW )=1740.763 E(ELEC)=-27067.440 | | E(HARM)=0.000 E(CDIH)=8.214 E(NCS )=0.000 E(NOE )=89.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20091.785 E(kin)=880.549 temperature=49.951 | | Etotal =-20972.333 grad(E)=11.173 E(BOND)=896.841 E(ANGL)=422.388 | | E(DIHE)=2827.924 E(IMPR)=98.342 E(VDW )=1773.332 E(ELEC)=-27086.094 | | E(HARM)=0.000 E(CDIH)=7.730 E(NCS )=0.000 E(NOE )=87.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.879 E(kin)=8.330 temperature=0.473 | | Etotal =9.132 grad(E)=0.148 E(BOND)=17.229 E(ANGL)=7.231 | | E(DIHE)=3.424 E(IMPR)=2.985 E(VDW )=20.883 E(ELEC)=27.122 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=3.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20003.426 E(kin)=902.645 temperature=51.204 | | Etotal =-20906.071 grad(E)=11.435 E(BOND)=905.058 E(ANGL)=429.420 | | E(DIHE)=2828.132 E(IMPR)=101.304 E(VDW )=1740.343 E(ELEC)=-27004.147 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=86.359 | | 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 150 steps ----------------------- | E(kin)+E(total)=134.109 E(kin)=32.652 temperature=1.852 | | Etotal =106.058 grad(E)=0.486 E(BOND)=21.369 E(ANGL)=20.476 | | E(DIHE)=2.800 E(IMPR)=5.693 E(VDW )=65.145 E(ELEC)=128.616 | | E(HARM)=0.000 E(CDIH)=0.863 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 | ------------------------------------------------------------------------------- NBONDS: found 808190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20048.487 E(kin)=857.851 temperature=48.663 | | Etotal =-20906.339 grad(E)=11.627 E(BOND)=933.800 E(ANGL)=433.452 | | E(DIHE)=2833.329 E(IMPR)=103.181 E(VDW )=1689.155 E(ELEC)=-26992.328 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=86.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20075.367 E(kin)=876.447 temperature=49.718 | | Etotal =-20951.814 grad(E)=11.214 E(BOND)=896.495 E(ANGL)=419.881 | | E(DIHE)=2834.836 E(IMPR)=96.396 E(VDW )=1722.627 E(ELEC)=-27014.294 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=85.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.395 E(kin)=8.263 temperature=0.469 | | Etotal =18.000 grad(E)=0.166 E(BOND)=17.441 E(ANGL)=7.157 | | E(DIHE)=1.319 E(IMPR)=4.117 E(VDW )=16.502 E(ELEC)=32.477 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=3.722 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20021.411 E(kin)=896.095 temperature=50.833 | | Etotal =-20917.507 grad(E)=11.380 E(BOND)=902.917 E(ANGL)=427.035 | | E(DIHE)=2829.808 E(IMPR)=100.077 E(VDW )=1735.914 E(ELEC)=-27006.684 | | E(HARM)=0.000 E(CDIH)=7.361 E(NCS )=0.000 E(NOE )=86.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.433 E(kin)=30.747 temperature=1.744 | | Etotal =94.390 grad(E)=0.439 E(BOND)=20.791 E(ANGL)=18.556 | | E(DIHE)=3.840 E(IMPR)=5.750 E(VDW )=57.532 E(ELEC)=112.648 | | E(HARM)=0.000 E(CDIH)=0.863 E(NCS )=0.000 E(NOE )=3.311 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.02708 0.01371 -0.00097 ang. mom. [amu A/ps] : -91612.57156 -30686.15668 6688.10129 kin. ener. [Kcal/mol] : 0.32584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20464.878 E(kin)=441.461 temperature=25.043 | | Etotal =-20906.339 grad(E)=11.627 E(BOND)=933.800 E(ANGL)=433.452 | | E(DIHE)=2833.329 E(IMPR)=103.181 E(VDW )=1689.155 E(ELEC)=-26992.328 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=86.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20966.985 E(kin)=458.025 temperature=25.982 | | Etotal =-21425.010 grad(E)=8.041 E(BOND)=814.364 E(ANGL)=326.438 | | E(DIHE)=2832.362 E(IMPR)=72.455 E(VDW )=1748.320 E(ELEC)=-27308.868 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=83.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20786.300 E(kin)=501.968 temperature=28.475 | | Etotal =-21288.268 grad(E)=8.707 E(BOND)=805.939 E(ANGL)=344.416 | | E(DIHE)=2831.359 E(IMPR)=80.304 E(VDW )=1690.971 E(ELEC)=-27130.882 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=82.871 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.086 E(kin)=35.519 temperature=2.015 | | Etotal =123.992 grad(E)=0.785 E(BOND)=24.469 E(ANGL)=24.290 | | E(DIHE)=1.710 E(IMPR)=6.701 E(VDW )=23.379 E(ELEC)=98.996 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=1.811 | | 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 809313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21024.647 E(kin)=444.742 temperature=25.229 | | Etotal =-21469.389 grad(E)=7.526 E(BOND)=819.268 E(ANGL)=308.931 | | E(DIHE)=2822.638 E(IMPR)=77.762 E(VDW )=1880.454 E(ELEC)=-27467.156 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=82.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21001.143 E(kin)=447.183 temperature=25.367 | | Etotal =-21448.326 grad(E)=7.830 E(BOND)=791.204 E(ANGL)=322.693 | | E(DIHE)=2828.745 E(IMPR)=76.374 E(VDW )=1828.403 E(ELEC)=-27387.256 | | E(HARM)=0.000 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=84.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.872 E(kin)=9.495 temperature=0.539 | | Etotal =17.087 grad(E)=0.292 E(BOND)=17.631 E(ANGL)=7.622 | | E(DIHE)=2.784 E(IMPR)=2.223 E(VDW )=38.768 E(ELEC)=52.238 | | E(HARM)=0.000 E(CDIH)=0.441 E(NCS )=0.000 E(NOE )=2.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20893.722 E(kin)=474.576 temperature=26.921 | | Etotal =-21368.297 grad(E)=8.268 E(BOND)=798.571 E(ANGL)=333.554 | | E(DIHE)=2830.052 E(IMPR)=78.339 E(VDW )=1759.687 E(ELEC)=-27259.069 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=83.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.415 E(kin)=37.765 temperature=2.142 | | Etotal =119.321 grad(E)=0.737 E(BOND)=22.562 E(ANGL)=21.025 | | E(DIHE)=2.654 E(IMPR)=5.365 E(VDW )=75.807 E(ELEC)=150.653 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=2.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21019.486 E(kin)=447.090 temperature=25.362 | | Etotal =-21466.576 grad(E)=7.709 E(BOND)=806.642 E(ANGL)=314.299 | | E(DIHE)=2824.764 E(IMPR)=77.416 E(VDW )=1863.344 E(ELEC)=-27441.591 | | E(HARM)=0.000 E(CDIH)=5.286 E(NCS )=0.000 E(NOE )=83.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21022.274 E(kin)=440.297 temperature=24.977 | | Etotal =-21462.572 grad(E)=7.748 E(BOND)=792.244 E(ANGL)=318.975 | | E(DIHE)=2825.524 E(IMPR)=76.666 E(VDW )=1871.775 E(ELEC)=-27438.428 | | E(HARM)=0.000 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=83.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.193 E(kin)=7.040 temperature=0.399 | | Etotal =7.536 grad(E)=0.169 E(BOND)=16.187 E(ANGL)=4.890 | | E(DIHE)=1.260 E(IMPR)=1.588 E(VDW )=5.503 E(ELEC)=15.705 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=2.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20936.573 E(kin)=463.149 temperature=26.273 | | Etotal =-21399.722 grad(E)=8.095 E(BOND)=796.462 E(ANGL)=328.695 | | E(DIHE)=2828.543 E(IMPR)=77.781 E(VDW )=1797.049 E(ELEC)=-27318.855 | | E(HARM)=0.000 E(CDIH)=6.772 E(NCS )=0.000 E(NOE )=83.831 | | 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 150 steps ----------------------- | E(kin)+E(total)=138.430 E(kin)=35.049 temperature=1.988 | | Etotal =107.171 grad(E)=0.657 E(BOND)=20.871 E(ANGL)=18.705 | | E(DIHE)=3.128 E(IMPR)=4.545 E(VDW )=81.444 E(ELEC)=149.539 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=2.240 | | 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 | ------------------------------------------------------------------------------- --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20978.698 E(kin)=424.797 temperature=24.097 | | Etotal =-21403.495 grad(E)=8.211 E(BOND)=817.854 E(ANGL)=327.953 | | E(DIHE)=2829.027 E(IMPR)=81.662 E(VDW )=1801.638 E(ELEC)=-27348.551 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=79.625 | | 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)=-21007.077 E(kin)=435.428 temperature=24.700 | | Etotal =-21442.505 grad(E)=7.815 E(BOND)=791.381 E(ANGL)=320.749 | | E(DIHE)=2826.145 E(IMPR)=76.769 E(VDW )=1821.022 E(ELEC)=-27369.082 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=83.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.379 E(kin)=6.222 temperature=0.353 | | Etotal =17.298 grad(E)=0.175 E(BOND)=16.202 E(ANGL)=5.200 | | E(DIHE)=1.717 E(IMPR)=1.749 E(VDW )=15.896 E(ELEC)=29.710 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=2.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20954.199 E(kin)=456.219 temperature=25.880 | | Etotal =-21410.418 grad(E)=8.025 E(BOND)=795.192 E(ANGL)=326.708 | | E(DIHE)=2827.943 E(IMPR)=77.528 E(VDW )=1803.042 E(ELEC)=-27331.412 | | E(HARM)=0.000 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=83.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.890 E(kin)=32.789 temperature=1.860 | | Etotal =95.038 grad(E)=0.588 E(BOND)=19.929 E(ANGL)=16.764 | | E(DIHE)=3.025 E(IMPR)=4.056 E(VDW )=71.734 E(ELEC)=132.156 | | E(HARM)=0.000 E(CDIH)=0.556 E(NCS )=0.000 E(NOE )=2.275 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90183 -37.28221 6.75238 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21403.495 grad(E)=8.211 E(BOND)=817.854 E(ANGL)=327.953 | | E(DIHE)=2829.027 E(IMPR)=81.662 E(VDW )=1801.638 E(ELEC)=-27348.551 | | E(HARM)=0.000 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=79.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21411.587 grad(E)=7.974 E(BOND)=813.999 E(ANGL)=324.593 | | E(DIHE)=2828.994 E(IMPR)=80.984 E(VDW )=1801.490 E(ELEC)=-27348.532 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=79.624 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21473.664 grad(E)=5.966 E(BOND)=783.442 E(ANGL)=299.522 | | E(DIHE)=2828.728 E(IMPR)=76.178 E(VDW )=1800.238 E(ELEC)=-27348.364 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=79.611 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21544.589 grad(E)=4.471 E(BOND)=738.081 E(ANGL)=278.289 | | E(DIHE)=2828.280 E(IMPR)=74.889 E(VDW )=1797.572 E(ELEC)=-27347.929 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=79.602 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21566.627 grad(E)=6.824 E(BOND)=710.852 E(ANGL)=270.697 | | E(DIHE)=2827.768 E(IMPR)=87.732 E(VDW )=1794.645 E(ELEC)=-27344.900 | | E(HARM)=0.000 E(CDIH)=6.708 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21572.977 grad(E)=4.408 E(BOND)=717.343 E(ANGL)=272.533 | | E(DIHE)=2827.915 E(IMPR)=73.122 E(VDW )=1795.535 E(ELEC)=-27345.873 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=79.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.837 grad(E)=2.460 E(BOND)=699.012 E(ANGL)=262.200 | | E(DIHE)=2827.762 E(IMPR)=66.173 E(VDW )=1792.900 E(ELEC)=-27342.856 | | E(HARM)=0.000 E(CDIH)=6.845 E(NCS )=0.000 E(NOE )=80.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-21610.428 grad(E)=2.945 E(BOND)=696.731 E(ANGL)=260.326 | | E(DIHE)=2827.742 E(IMPR)=67.297 E(VDW )=1792.053 E(ELEC)=-27341.784 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=80.261 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.578 grad(E)=3.514 E(BOND)=689.978 E(ANGL)=256.945 | | E(DIHE)=2827.884 E(IMPR)=67.561 E(VDW )=1789.628 E(ELEC)=-27340.930 | | E(HARM)=0.000 E(CDIH)=6.804 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-21622.967 grad(E)=2.532 E(BOND)=691.108 E(ANGL)=257.419 | | E(DIHE)=2827.834 E(IMPR)=64.295 E(VDW )=1790.212 E(ELEC)=-27341.143 | | E(HARM)=0.000 E(CDIH)=6.830 E(NCS )=0.000 E(NOE )=80.477 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21635.970 grad(E)=2.002 E(BOND)=685.314 E(ANGL)=255.141 | | E(DIHE)=2827.693 E(IMPR)=62.293 E(VDW )=1787.985 E(ELEC)=-27341.794 | | E(HARM)=0.000 E(CDIH)=6.720 E(NCS )=0.000 E(NOE )=80.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-21638.478 grad(E)=2.882 E(BOND)=683.081 E(ANGL)=254.520 | | E(DIHE)=2827.626 E(IMPR)=64.437 E(VDW )=1786.562 E(ELEC)=-27342.229 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=80.824 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21654.729 grad(E)=2.473 E(BOND)=679.100 E(ANGL)=252.005 | | E(DIHE)=2827.330 E(IMPR)=62.045 E(VDW )=1782.403 E(ELEC)=-27345.614 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=81.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21654.767 grad(E)=2.593 E(BOND)=679.086 E(ANGL)=251.985 | | E(DIHE)=2827.318 E(IMPR)=62.391 E(VDW )=1782.208 E(ELEC)=-27345.782 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=81.304 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.451 grad(E)=2.449 E(BOND)=677.817 E(ANGL)=249.174 | | E(DIHE)=2827.237 E(IMPR)=62.738 E(VDW )=1778.757 E(ELEC)=-27351.707 | | E(HARM)=0.000 E(CDIH)=6.790 E(NCS )=0.000 E(NOE )=81.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21667.469 grad(E)=2.356 E(BOND)=677.754 E(ANGL)=249.213 | | E(DIHE)=2827.238 E(IMPR)=62.431 E(VDW )=1778.875 E(ELEC)=-27351.490 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=81.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21682.154 grad(E)=1.750 E(BOND)=678.254 E(ANGL)=246.257 | | E(DIHE)=2827.277 E(IMPR)=60.220 E(VDW )=1776.319 E(ELEC)=-27359.210 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=81.996 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-21684.965 grad(E)=2.458 E(BOND)=680.835 E(ANGL)=245.518 | | E(DIHE)=2827.347 E(IMPR)=61.919 E(VDW )=1774.832 E(ELEC)=-27364.344 | | E(HARM)=0.000 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=82.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21703.928 grad(E)=2.572 E(BOND)=684.035 E(ANGL)=244.279 | | E(DIHE)=2826.302 E(IMPR)=62.967 E(VDW )=1771.092 E(ELEC)=-27381.417 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=82.464 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21704.063 grad(E)=2.799 E(BOND)=684.798 E(ANGL)=244.544 | | E(DIHE)=2826.217 E(IMPR)=63.703 E(VDW )=1770.815 E(ELEC)=-27382.972 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=82.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-21705.264 grad(E)=5.385 E(BOND)=694.092 E(ANGL)=246.002 | | E(DIHE)=2825.469 E(IMPR)=75.376 E(VDW )=1767.648 E(ELEC)=-27402.993 | | E(HARM)=0.000 E(CDIH)=6.373 E(NCS )=0.000 E(NOE )=82.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21713.920 grad(E)=2.430 E(BOND)=688.101 E(ANGL)=244.554 | | E(DIHE)=2825.809 E(IMPR)=63.014 E(VDW )=1768.966 E(ELEC)=-27393.327 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=82.622 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21724.499 grad(E)=1.413 E(BOND)=690.148 E(ANGL)=242.777 | | E(DIHE)=2825.710 E(IMPR)=60.851 E(VDW )=1767.747 E(ELEC)=-27400.870 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=82.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21726.811 grad(E)=1.681 E(BOND)=693.707 E(ANGL)=242.502 | | E(DIHE)=2825.663 E(IMPR)=61.303 E(VDW )=1767.043 E(ELEC)=-27406.392 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=82.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21734.060 grad(E)=1.616 E(BOND)=693.320 E(ANGL)=240.866 | | E(DIHE)=2825.584 E(IMPR)=60.387 E(VDW )=1766.377 E(ELEC)=-27409.964 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=82.745 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21734.290 grad(E)=1.927 E(BOND)=693.561 E(ANGL)=240.722 | | E(DIHE)=2825.573 E(IMPR)=60.933 E(VDW )=1766.266 E(ELEC)=-27410.722 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=82.744 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21740.549 grad(E)=2.333 E(BOND)=692.039 E(ANGL)=240.014 | | E(DIHE)=2825.588 E(IMPR)=61.214 E(VDW )=1765.601 E(ELEC)=-27414.208 | | E(HARM)=0.000 E(CDIH)=6.533 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21740.720 grad(E)=1.987 E(BOND)=692.070 E(ANGL)=239.993 | | E(DIHE)=2825.582 E(IMPR)=60.461 E(VDW )=1765.672 E(ELEC)=-27413.720 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=82.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21749.671 grad(E)=1.332 E(BOND)=689.290 E(ANGL)=239.700 | | E(DIHE)=2825.473 E(IMPR)=58.756 E(VDW )=1765.197 E(ELEC)=-27417.139 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=82.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21751.299 grad(E)=1.778 E(BOND)=688.619 E(ANGL)=240.300 | | E(DIHE)=2825.429 E(IMPR)=59.673 E(VDW )=1765.047 E(ELEC)=-27419.337 | | E(HARM)=0.000 E(CDIH)=6.408 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-21760.689 grad(E)=1.481 E(BOND)=685.759 E(ANGL)=239.950 | | E(DIHE)=2825.033 E(IMPR)=59.164 E(VDW )=1764.956 E(ELEC)=-27424.694 | | E(HARM)=0.000 E(CDIH)=6.578 E(NCS )=0.000 E(NOE )=82.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21760.801 grad(E)=1.647 E(BOND)=685.774 E(ANGL)=240.110 | | E(DIHE)=2824.991 E(IMPR)=59.505 E(VDW )=1764.984 E(ELEC)=-27425.343 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=82.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21759.388 grad(E)=4.022 E(BOND)=684.626 E(ANGL)=239.042 | | E(DIHE)=2824.871 E(IMPR)=66.764 E(VDW )=1765.506 E(ELEC)=-27429.484 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=82.610 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-21764.550 grad(E)=1.624 E(BOND)=684.562 E(ANGL)=239.263 | | E(DIHE)=2824.926 E(IMPR)=59.588 E(VDW )=1765.157 E(ELEC)=-27427.253 | | E(HARM)=0.000 E(CDIH)=6.624 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.485 grad(E)=1.074 E(BOND)=683.120 E(ANGL)=238.056 | | E(DIHE)=2824.898 E(IMPR)=58.920 E(VDW )=1765.347 E(ELEC)=-27428.972 | | E(HARM)=0.000 E(CDIH)=6.564 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-21770.190 grad(E)=1.405 E(BOND)=682.906 E(ANGL)=237.779 | | E(DIHE)=2824.895 E(IMPR)=59.487 E(VDW )=1765.499 E(ELEC)=-27429.907 | | E(HARM)=0.000 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=82.586 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21776.258 grad(E)=1.191 E(BOND)=681.682 E(ANGL)=236.815 | | E(DIHE)=2824.766 E(IMPR)=59.225 E(VDW )=1765.990 E(ELEC)=-27433.754 | | E(HARM)=0.000 E(CDIH)=6.470 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21777.701 grad(E)=1.815 E(BOND)=681.757 E(ANGL)=236.716 | | E(DIHE)=2824.697 E(IMPR)=60.430 E(VDW )=1766.490 E(ELEC)=-27436.737 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=82.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-21781.186 grad(E)=2.504 E(BOND)=684.403 E(ANGL)=237.234 | | E(DIHE)=2824.707 E(IMPR)=62.082 E(VDW )=1768.233 E(ELEC)=-27446.778 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=82.498 | | 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21782.591 grad(E)=1.503 E(BOND)=683.075 E(ANGL)=236.700 | | E(DIHE)=2824.693 E(IMPR)=59.747 E(VDW )=1767.561 E(ELEC)=-27443.285 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=82.504 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21787.419 grad(E)=1.113 E(BOND)=684.270 E(ANGL)=236.512 | | E(DIHE)=2824.716 E(IMPR)=58.989 E(VDW )=1768.430 E(ELEC)=-27449.224 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=82.474 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-21788.565 grad(E)=1.596 E(BOND)=685.962 E(ANGL)=236.825 | | E(DIHE)=2824.760 E(IMPR)=59.645 E(VDW )=1769.190 E(ELEC)=-27453.835 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=82.457 | | 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= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-21792.652 grad(E)=1.982 E(BOND)=689.076 E(ANGL)=236.987 | | E(DIHE)=2825.124 E(IMPR)=59.762 E(VDW )=1771.207 E(ELEC)=-27463.472 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=82.323 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-21793.106 grad(E)=1.456 E(BOND)=688.060 E(ANGL)=236.772 | | E(DIHE)=2825.029 E(IMPR)=58.801 E(VDW )=1770.687 E(ELEC)=-27461.166 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=82.353 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21797.822 grad(E)=1.144 E(BOND)=688.482 E(ANGL)=236.000 | | E(DIHE)=2825.209 E(IMPR)=57.959 E(VDW )=1772.140 E(ELEC)=-27466.093 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=82.206 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21798.131 grad(E)=1.443 E(BOND)=688.980 E(ANGL)=235.957 | | E(DIHE)=2825.280 E(IMPR)=58.291 E(VDW )=1772.654 E(ELEC)=-27467.707 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=82.160 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21800.860 grad(E)=2.143 E(BOND)=690.756 E(ANGL)=234.791 | | E(DIHE)=2825.168 E(IMPR)=59.502 E(VDW )=1774.754 E(ELEC)=-27474.227 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=82.016 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21801.541 grad(E)=1.413 E(BOND)=689.918 E(ANGL)=234.988 | | E(DIHE)=2825.192 E(IMPR)=58.113 E(VDW )=1774.074 E(ELEC)=-27472.221 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=82.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21805.112 grad(E)=1.092 E(BOND)=691.008 E(ANGL)=234.002 | | E(DIHE)=2825.083 E(IMPR)=57.969 E(VDW )=1775.544 E(ELEC)=-27477.245 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=82.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21805.143 grad(E)=1.195 E(BOND)=691.193 E(ANGL)=233.947 | | E(DIHE)=2825.076 E(IMPR)=58.152 E(VDW )=1775.701 E(ELEC)=-27477.756 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=82.017 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21808.816 grad(E)=0.845 E(BOND)=691.307 E(ANGL)=233.727 | | E(DIHE)=2825.039 E(IMPR)=57.691 E(VDW )=1776.987 E(ELEC)=-27482.116 | | E(HARM)=0.000 E(CDIH)=6.506 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= 52 ------ stepsize= 0.0002 ----------------------- | Etotal =-21809.633 grad(E)=1.175 E(BOND)=691.971 E(ANGL)=233.965 | | E(DIHE)=2825.045 E(IMPR)=58.165 E(VDW )=1778.002 E(ELEC)=-27485.348 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=82.066 | | 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= 53 ------ stepsize= 0.0004 ----------------------- | Etotal =-21813.922 grad(E)=1.460 E(BOND)=689.665 E(ANGL)=234.512 | | E(DIHE)=2824.827 E(IMPR)=58.440 E(VDW )=1780.647 E(ELEC)=-27490.326 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=82.159 | | 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 =-21813.922 grad(E)=1.442 E(BOND)=689.678 E(ANGL)=234.497 | | E(DIHE)=2824.829 E(IMPR)=58.413 E(VDW )=1780.614 E(ELEC)=-27490.267 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=82.158 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21815.707 grad(E)=1.967 E(BOND)=687.810 E(ANGL)=235.099 | | E(DIHE)=2824.505 E(IMPR)=59.285 E(VDW )=1783.427 E(ELEC)=-27494.175 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=82.303 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21816.631 grad(E)=1.123 E(BOND)=688.233 E(ANGL)=234.709 | | E(DIHE)=2824.616 E(IMPR)=57.864 E(VDW )=1782.358 E(ELEC)=-27492.739 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=82.247 | | 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= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-21819.063 grad(E)=0.755 E(BOND)=687.136 E(ANGL)=234.189 | | E(DIHE)=2824.529 E(IMPR)=57.399 E(VDW )=1783.431 E(ELEC)=-27494.252 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=82.324 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-21819.800 grad(E)=1.017 E(BOND)=686.596 E(ANGL)=234.010 | | E(DIHE)=2824.457 E(IMPR)=57.624 E(VDW )=1784.469 E(ELEC)=-27495.655 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=82.399 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-21821.377 grad(E)=1.656 E(BOND)=685.929 E(ANGL)=234.051 | | E(DIHE)=2824.246 E(IMPR)=58.506 E(VDW )=1786.544 E(ELEC)=-27499.550 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=82.518 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-21821.665 grad(E)=1.154 E(BOND)=685.994 E(ANGL)=233.963 | | E(DIHE)=2824.302 E(IMPR)=57.741 E(VDW )=1785.947 E(ELEC)=-27498.452 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=82.484 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21823.982 grad(E)=0.798 E(BOND)=685.733 E(ANGL)=234.281 | | E(DIHE)=2824.045 E(IMPR)=57.443 E(VDW )=1787.614 E(ELEC)=-27501.971 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=82.556 | | 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= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21824.127 grad(E)=0.987 E(BOND)=685.792 E(ANGL)=234.480 | | E(DIHE)=2823.967 E(IMPR)=57.680 E(VDW )=1788.160 E(ELEC)=-27503.093 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=82.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21826.773 grad(E)=0.690 E(BOND)=685.812 E(ANGL)=234.376 | | E(DIHE)=2823.855 E(IMPR)=57.252 E(VDW )=1789.709 E(ELEC)=-27506.711 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=82.633 | | 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= 64 ------ stepsize= 0.0002 ----------------------- | Etotal =-21827.521 grad(E)=0.963 E(BOND)=686.316 E(ANGL)=234.605 | | E(DIHE)=2823.771 E(IMPR)=57.569 E(VDW )=1791.133 E(ELEC)=-27509.905 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=82.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0004 ----------------------- | Etotal =-21830.421 grad(E)=1.177 E(BOND)=687.469 E(ANGL)=233.725 | | E(DIHE)=2823.403 E(IMPR)=57.875 E(VDW )=1793.800 E(ELEC)=-27515.916 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=82.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21830.452 grad(E)=1.064 E(BOND)=687.266 E(ANGL)=233.742 | | E(DIHE)=2823.434 E(IMPR)=57.722 E(VDW )=1793.542 E(ELEC)=-27515.356 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=82.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21830.843 grad(E)=2.133 E(BOND)=688.659 E(ANGL)=233.731 | | E(DIHE)=2823.185 E(IMPR)=59.456 E(VDW )=1796.262 E(ELEC)=-27521.252 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=82.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21832.022 grad(E)=1.030 E(BOND)=687.818 E(ANGL)=233.618 | | E(DIHE)=2823.296 E(IMPR)=57.640 E(VDW )=1794.974 E(ELEC)=-27518.518 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=82.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21834.109 grad(E)=0.683 E(BOND)=688.334 E(ANGL)=233.548 | | E(DIHE)=2823.279 E(IMPR)=57.223 E(VDW )=1796.434 E(ELEC)=-27521.904 | | E(HARM)=0.000 E(CDIH)=6.241 E(NCS )=0.000 E(NOE )=82.737 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-21834.564 grad(E)=0.910 E(BOND)=689.063 E(ANGL)=233.710 | | E(DIHE)=2823.276 E(IMPR)=57.358 E(VDW )=1797.538 E(ELEC)=-27524.381 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=82.721 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21836.603 grad(E)=1.033 E(BOND)=690.320 E(ANGL)=233.246 | | E(DIHE)=2823.185 E(IMPR)=57.571 E(VDW )=1799.548 E(ELEC)=-27529.386 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=82.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-21836.605 grad(E)=1.062 E(BOND)=690.369 E(ANGL)=233.241 | | E(DIHE)=2823.183 E(IMPR)=57.611 E(VDW )=1799.607 E(ELEC)=-27529.528 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=82.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21838.548 grad(E)=0.973 E(BOND)=691.319 E(ANGL)=232.673 | | E(DIHE)=2822.993 E(IMPR)=57.692 E(VDW )=1801.606 E(ELEC)=-27533.965 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=82.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21838.552 grad(E)=0.927 E(BOND)=691.255 E(ANGL)=232.684 | | E(DIHE)=2823.001 E(IMPR)=57.634 E(VDW )=1801.512 E(ELEC)=-27533.763 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.773 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21840.404 grad(E)=0.722 E(BOND)=690.586 E(ANGL)=231.982 | | E(DIHE)=2822.936 E(IMPR)=57.530 E(VDW )=1803.108 E(ELEC)=-27535.816 | | E(HARM)=0.000 E(CDIH)=6.392 E(NCS )=0.000 E(NOE )=82.877 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-21840.533 grad(E)=0.914 E(BOND)=690.467 E(ANGL)=231.820 | | E(DIHE)=2822.923 E(IMPR)=57.783 E(VDW )=1803.667 E(ELEC)=-27536.515 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=82.914 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-21842.344 grad(E)=0.942 E(BOND)=688.856 E(ANGL)=231.506 | | E(DIHE)=2822.761 E(IMPR)=57.750 E(VDW )=1806.051 E(ELEC)=-27538.646 | | E(HARM)=0.000 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=83.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-21842.351 grad(E)=0.887 E(BOND)=688.922 E(ANGL)=231.506 | | E(DIHE)=2822.770 E(IMPR)=57.690 E(VDW )=1805.912 E(ELEC)=-27538.525 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=83.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.045 grad(E)=0.833 E(BOND)=687.991 E(ANGL)=231.553 | | E(DIHE)=2822.568 E(IMPR)=57.497 E(VDW )=1808.207 E(ELEC)=-27541.287 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=83.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21844.045 grad(E)=0.823 E(BOND)=687.997 E(ANGL)=231.550 | | E(DIHE)=2822.571 E(IMPR)=57.487 E(VDW )=1808.179 E(ELEC)=-27541.254 | | E(HARM)=0.000 E(CDIH)=6.297 E(NCS )=0.000 E(NOE )=83.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21845.467 grad(E)=0.938 E(BOND)=687.907 E(ANGL)=231.701 | | E(DIHE)=2822.538 E(IMPR)=57.336 E(VDW )=1810.222 E(ELEC)=-27544.726 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=83.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21845.468 grad(E)=0.917 E(BOND)=687.902 E(ANGL)=231.693 | | E(DIHE)=2822.539 E(IMPR)=57.322 E(VDW )=1810.178 E(ELEC)=-27544.651 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=83.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21846.671 grad(E)=0.871 E(BOND)=687.957 E(ANGL)=231.914 | | E(DIHE)=2822.624 E(IMPR)=56.991 E(VDW )=1812.310 E(ELEC)=-27548.113 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=83.072 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21846.700 grad(E)=0.745 E(BOND)=687.915 E(ANGL)=231.862 | | E(DIHE)=2822.611 E(IMPR)=56.910 E(VDW )=1812.021 E(ELEC)=-27547.651 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=83.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.984 grad(E)=0.538 E(BOND)=687.393 E(ANGL)=231.670 | | E(DIHE)=2822.699 E(IMPR)=56.648 E(VDW )=1813.264 E(ELEC)=-27549.194 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=83.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-21848.611 grad(E)=0.770 E(BOND)=687.099 E(ANGL)=231.681 | | E(DIHE)=2822.829 E(IMPR)=56.643 E(VDW )=1814.965 E(ELEC)=-27551.254 | | E(HARM)=0.000 E(CDIH)=6.497 E(NCS )=0.000 E(NOE )=82.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-21849.506 grad(E)=1.486 E(BOND)=687.265 E(ANGL)=231.409 | | E(DIHE)=2822.835 E(IMPR)=57.514 E(VDW )=1818.012 E(ELEC)=-27555.694 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=82.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21849.858 grad(E)=0.934 E(BOND)=687.098 E(ANGL)=231.424 | | E(DIHE)=2822.830 E(IMPR)=56.762 E(VDW )=1816.940 E(ELEC)=-27554.157 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=82.793 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.391 grad(E)=0.585 E(BOND)=687.747 E(ANGL)=231.192 | | E(DIHE)=2822.821 E(IMPR)=56.594 E(VDW )=1818.919 E(ELEC)=-27557.746 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=82.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21851.476 grad(E)=0.707 E(BOND)=688.049 E(ANGL)=231.188 | | E(DIHE)=2822.821 E(IMPR)=56.721 E(VDW )=1819.517 E(ELEC)=-27558.809 | | E(HARM)=0.000 E(CDIH)=6.445 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21852.763 grad(E)=0.541 E(BOND)=688.879 E(ANGL)=231.100 | | E(DIHE)=2822.794 E(IMPR)=56.711 E(VDW )=1821.060 E(ELEC)=-27562.245 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=82.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21853.004 grad(E)=0.767 E(BOND)=689.602 E(ANGL)=231.147 | | E(DIHE)=2822.780 E(IMPR)=56.998 E(VDW )=1822.095 E(ELEC)=-27564.507 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=82.377 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21853.816 grad(E)=1.321 E(BOND)=691.073 E(ANGL)=231.233 | | E(DIHE)=2822.737 E(IMPR)=57.656 E(VDW )=1824.557 E(ELEC)=-27569.805 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=82.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21854.045 grad(E)=0.867 E(BOND)=690.516 E(ANGL)=231.155 | | E(DIHE)=2822.749 E(IMPR)=57.114 E(VDW )=1823.762 E(ELEC)=-27568.117 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=82.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21855.333 grad(E)=0.581 E(BOND)=691.050 E(ANGL)=231.105 | | E(DIHE)=2822.725 E(IMPR)=56.919 E(VDW )=1825.341 E(ELEC)=-27571.148 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=82.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21855.411 grad(E)=0.713 E(BOND)=691.290 E(ANGL)=231.137 | | E(DIHE)=2822.719 E(IMPR)=57.048 E(VDW )=1825.844 E(ELEC)=-27572.095 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=82.140 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.761 grad(E)=0.494 E(BOND)=691.112 E(ANGL)=230.858 | | E(DIHE)=2822.696 E(IMPR)=56.805 E(VDW )=1827.192 E(ELEC)=-27574.031 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=82.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.133 grad(E)=0.682 E(BOND)=691.228 E(ANGL)=230.788 | | E(DIHE)=2822.682 E(IMPR)=56.895 E(VDW )=1828.389 E(ELEC)=-27575.702 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=82.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-21858.627 grad(E)=0.863 E(BOND)=691.141 E(ANGL)=230.758 | | E(DIHE)=2822.708 E(IMPR)=57.087 E(VDW )=1830.684 E(ELEC)=-27579.532 | | E(HARM)=0.000 E(CDIH)=6.621 E(NCS )=0.000 E(NOE )=81.906 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21858.631 grad(E)=0.820 E(BOND)=691.124 E(ANGL)=230.744 | | E(DIHE)=2822.706 E(IMPR)=57.042 E(VDW )=1830.569 E(ELEC)=-27579.345 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=81.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-21859.384 grad(E)=1.175 E(BOND)=691.314 E(ANGL)=231.176 | | E(DIHE)=2822.723 E(IMPR)=57.400 E(VDW )=1832.738 E(ELEC)=-27583.159 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=81.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21859.632 grad(E)=0.736 E(BOND)=691.169 E(ANGL)=230.978 | | E(DIHE)=2822.715 E(IMPR)=56.938 E(VDW )=1832.009 E(ELEC)=-27581.896 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=81.831 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21860.706 grad(E)=0.511 E(BOND)=690.940 E(ANGL)=231.161 | | E(DIHE)=2822.642 E(IMPR)=56.769 E(VDW )=1833.149 E(ELEC)=-27583.727 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=81.792 | | 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= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21860.838 grad(E)=0.670 E(BOND)=690.936 E(ANGL)=231.318 | | E(DIHE)=2822.610 E(IMPR)=56.889 E(VDW )=1833.722 E(ELEC)=-27584.629 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=81.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21861.759 grad(E)=0.787 E(BOND)=690.165 E(ANGL)=231.259 | | E(DIHE)=2822.366 E(IMPR)=57.042 E(VDW )=1835.269 E(ELEC)=-27586.154 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=81.795 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21861.764 grad(E)=0.731 E(BOND)=690.205 E(ANGL)=231.254 | | E(DIHE)=2822.383 E(IMPR)=56.987 E(VDW )=1835.158 E(ELEC)=-27586.047 | | E(HARM)=0.000 E(CDIH)=6.501 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21862.711 grad(E)=0.687 E(BOND)=689.334 E(ANGL)=231.057 | | E(DIHE)=2822.200 E(IMPR)=57.123 E(VDW )=1836.604 E(ELEC)=-27587.385 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=81.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21862.712 grad(E)=0.702 E(BOND)=689.319 E(ANGL)=231.055 | | E(DIHE)=2822.196 E(IMPR)=57.140 E(VDW )=1836.637 E(ELEC)=-27587.415 | | E(HARM)=0.000 E(CDIH)=6.506 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21863.778 grad(E)=0.570 E(BOND)=688.878 E(ANGL)=230.977 | | E(DIHE)=2822.188 E(IMPR)=57.093 E(VDW )=1837.998 E(ELEC)=-27589.360 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=81.917 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21863.830 grad(E)=0.701 E(BOND)=688.819 E(ANGL)=230.992 | | E(DIHE)=2822.188 E(IMPR)=57.211 E(VDW )=1838.380 E(ELEC)=-27589.897 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=81.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21864.836 grad(E)=0.740 E(BOND)=689.254 E(ANGL)=231.079 | | E(DIHE)=2822.197 E(IMPR)=57.333 E(VDW )=1840.246 E(ELEC)=-27593.490 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=82.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21864.845 grad(E)=0.674 E(BOND)=689.197 E(ANGL)=231.059 | | E(DIHE)=2822.195 E(IMPR)=57.265 E(VDW )=1840.086 E(ELEC)=-27593.185 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=82.006 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21866.066 grad(E)=0.488 E(BOND)=689.844 E(ANGL)=231.049 | | E(DIHE)=2822.007 E(IMPR)=57.180 E(VDW )=1841.791 E(ELEC)=-27596.501 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=82.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-21866.180 grad(E)=0.631 E(BOND)=690.232 E(ANGL)=231.122 | | E(DIHE)=2821.934 E(IMPR)=57.314 E(VDW )=1842.505 E(ELEC)=-27597.865 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=82.104 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21867.298 grad(E)=0.817 E(BOND)=690.512 E(ANGL)=230.841 | | E(DIHE)=2821.805 E(IMPR)=57.398 E(VDW )=1844.637 E(ELEC)=-27601.235 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=82.225 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21867.300 grad(E)=0.784 E(BOND)=690.490 E(ANGL)=230.843 | | E(DIHE)=2821.810 E(IMPR)=57.372 E(VDW )=1844.553 E(ELEC)=-27601.103 | | E(HARM)=0.000 E(CDIH)=6.515 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.032 grad(E)=0.861 E(BOND)=690.963 E(ANGL)=230.700 | | E(DIHE)=2821.771 E(IMPR)=57.288 E(VDW )=1846.670 E(ELEC)=-27604.360 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=82.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-21868.132 grad(E)=0.608 E(BOND)=690.790 E(ANGL)=230.702 | | E(DIHE)=2821.780 E(IMPR)=57.118 E(VDW )=1846.121 E(ELEC)=-27603.525 | | E(HARM)=0.000 E(CDIH)=6.577 E(NCS )=0.000 E(NOE )=82.306 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.931 grad(E)=0.455 E(BOND)=690.971 E(ANGL)=230.633 | | E(DIHE)=2821.748 E(IMPR)=56.979 E(VDW )=1847.073 E(ELEC)=-27605.255 | | E(HARM)=0.000 E(CDIH)=6.582 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-21869.365 grad(E)=0.679 E(BOND)=691.489 E(ANGL)=230.700 | | E(DIHE)=2821.707 E(IMPR)=57.041 E(VDW )=1848.484 E(ELEC)=-27607.775 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=82.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21869.745 grad(E)=1.314 E(BOND)=692.176 E(ANGL)=231.104 | | E(DIHE)=2821.573 E(IMPR)=57.633 E(VDW )=1850.945 E(ELEC)=-27612.137 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=82.427 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-21870.094 grad(E)=0.724 E(BOND)=691.824 E(ANGL)=230.889 | | E(DIHE)=2821.626 E(IMPR)=57.021 E(VDW )=1849.930 E(ELEC)=-27610.356 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=82.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21871.126 grad(E)=0.461 E(BOND)=691.910 E(ANGL)=231.009 | | E(DIHE)=2821.514 E(IMPR)=56.812 E(VDW )=1851.434 E(ELEC)=-27612.728 | | E(HARM)=0.000 E(CDIH)=6.514 E(NCS )=0.000 E(NOE )=82.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-21871.342 grad(E)=0.595 E(BOND)=692.145 E(ANGL)=231.205 | | E(DIHE)=2821.439 E(IMPR)=56.862 E(VDW )=1852.519 E(ELEC)=-27614.410 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=82.407 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-21872.431 grad(E)=0.458 E(BOND)=691.593 E(ANGL)=230.786 | | E(DIHE)=2821.316 E(IMPR)=56.856 E(VDW )=1854.204 E(ELEC)=-27616.084 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=82.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-21872.529 grad(E)=0.595 E(BOND)=691.477 E(ANGL)=230.684 | | E(DIHE)=2821.269 E(IMPR)=56.999 E(VDW )=1854.891 E(ELEC)=-27616.754 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=82.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-21873.150 grad(E)=1.042 E(BOND)=690.892 E(ANGL)=230.326 | | E(DIHE)=2821.265 E(IMPR)=57.496 E(VDW )=1857.192 E(ELEC)=-27619.089 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=82.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21873.333 grad(E)=0.679 E(BOND)=690.996 E(ANGL)=230.390 | | E(DIHE)=2821.264 E(IMPR)=57.106 E(VDW )=1856.443 E(ELEC)=-27618.338 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=82.267 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21873.986 grad(E)=0.725 E(BOND)=690.704 E(ANGL)=230.477 | | E(DIHE)=2821.270 E(IMPR)=57.169 E(VDW )=1858.063 E(ELEC)=-27620.339 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=82.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21874.010 grad(E)=0.602 E(BOND)=690.727 E(ANGL)=230.449 | | E(DIHE)=2821.269 E(IMPR)=57.074 E(VDW )=1857.807 E(ELEC)=-27620.026 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=82.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.790 grad(E)=0.419 E(BOND)=690.569 E(ANGL)=230.744 | | E(DIHE)=2821.188 E(IMPR)=56.881 E(VDW )=1858.910 E(ELEC)=-27621.731 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=82.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21875.002 grad(E)=0.584 E(BOND)=690.575 E(ANGL)=231.090 | | E(DIHE)=2821.123 E(IMPR)=56.915 E(VDW )=1859.872 E(ELEC)=-27623.198 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=82.225 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-21875.654 grad(E)=0.920 E(BOND)=690.586 E(ANGL)=231.138 | | E(DIHE)=2820.992 E(IMPR)=57.198 E(VDW )=1861.730 E(ELEC)=-27626.093 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=82.306 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-21875.718 grad(E)=0.696 E(BOND)=690.541 E(ANGL)=231.102 | | E(DIHE)=2821.021 E(IMPR)=56.992 E(VDW )=1861.298 E(ELEC)=-27625.428 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=82.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.566 grad(E)=0.471 E(BOND)=690.626 E(ANGL)=230.866 | | E(DIHE)=2820.968 E(IMPR)=56.857 E(VDW )=1862.635 E(ELEC)=-27627.435 | | E(HARM)=0.000 E(CDIH)=6.554 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21876.595 grad(E)=0.556 E(BOND)=690.688 E(ANGL)=230.841 | | E(DIHE)=2820.958 E(IMPR)=56.909 E(VDW )=1862.940 E(ELEC)=-27627.886 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=82.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21877.391 grad(E)=0.427 E(BOND)=690.731 E(ANGL)=230.700 | | E(DIHE)=2820.845 E(IMPR)=56.813 E(VDW )=1863.931 E(ELEC)=-27629.339 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=82.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21877.562 grad(E)=0.617 E(BOND)=690.882 E(ANGL)=230.666 | | E(DIHE)=2820.766 E(IMPR)=56.941 E(VDW )=1864.658 E(ELEC)=-27630.388 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=82.451 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21878.337 grad(E)=0.711 E(BOND)=691.650 E(ANGL)=230.743 | | E(DIHE)=2820.642 E(IMPR)=56.990 E(VDW )=1866.402 E(ELEC)=-27633.630 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=82.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21878.368 grad(E)=0.586 E(BOND)=691.488 E(ANGL)=230.706 | | E(DIHE)=2820.661 E(IMPR)=56.889 E(VDW )=1866.112 E(ELEC)=-27633.097 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=82.508 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.183 grad(E)=0.522 E(BOND)=692.255 E(ANGL)=230.794 | | E(DIHE)=2820.577 E(IMPR)=57.006 E(VDW )=1867.326 E(ELEC)=-27636.081 | | E(HARM)=0.000 E(CDIH)=6.381 E(NCS )=0.000 E(NOE )=82.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21879.193 grad(E)=0.583 E(BOND)=692.373 E(ANGL)=230.819 | | E(DIHE)=2820.567 E(IMPR)=57.072 E(VDW )=1867.479 E(ELEC)=-27636.452 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=82.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21879.850 grad(E)=0.777 E(BOND)=693.190 E(ANGL)=230.898 | | E(DIHE)=2820.464 E(IMPR)=57.287 E(VDW )=1868.787 E(ELEC)=-27639.501 | | E(HARM)=0.000 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=82.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21879.875 grad(E)=0.646 E(BOND)=693.030 E(ANGL)=230.868 | | E(DIHE)=2820.480 E(IMPR)=57.173 E(VDW )=1868.575 E(ELEC)=-27639.013 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=82.585 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.513 grad(E)=0.586 E(BOND)=693.371 E(ANGL)=230.784 | | E(DIHE)=2820.453 E(IMPR)=57.196 E(VDW )=1869.652 E(ELEC)=-27640.962 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=82.572 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21880.516 grad(E)=0.549 E(BOND)=693.343 E(ANGL)=230.785 | | E(DIHE)=2820.454 E(IMPR)=57.166 E(VDW )=1869.586 E(ELEC)=-27640.844 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=82.573 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.213 grad(E)=0.380 E(BOND)=693.097 E(ANGL)=230.582 | | E(DIHE)=2820.480 E(IMPR)=56.994 E(VDW )=1870.308 E(ELEC)=-27641.584 | | E(HARM)=0.000 E(CDIH)=6.362 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.454 grad(E)=0.525 E(BOND)=693.013 E(ANGL)=230.483 | | E(DIHE)=2820.510 E(IMPR)=56.987 E(VDW )=1871.059 E(ELEC)=-27642.336 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=82.524 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 812484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-21881.754 grad(E)=1.057 E(BOND)=692.715 E(ANGL)=230.490 | | E(DIHE)=2820.550 E(IMPR)=57.285 E(VDW )=1872.243 E(ELEC)=-27643.940 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=82.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21881.973 grad(E)=0.608 E(BOND)=692.778 E(ANGL)=230.452 | | E(DIHE)=2820.533 E(IMPR)=56.932 E(VDW )=1871.772 E(ELEC)=-27643.311 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=82.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21882.663 grad(E)=0.373 E(BOND)=692.559 E(ANGL)=230.587 | | E(DIHE)=2820.552 E(IMPR)=56.683 E(VDW )=1872.420 E(ELEC)=-27644.447 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=82.613 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-21882.747 grad(E)=0.471 E(BOND)=692.536 E(ANGL)=230.706 | | E(DIHE)=2820.563 E(IMPR)=56.666 E(VDW )=1872.744 E(ELEC)=-27645.004 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=82.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.420 grad(E)=0.351 E(BOND)=692.095 E(ANGL)=230.674 | | E(DIHE)=2820.609 E(IMPR)=56.652 E(VDW )=1873.349 E(ELEC)=-27645.857 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=82.714 | | 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= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.595 grad(E)=0.508 E(BOND)=691.872 E(ANGL)=230.738 | | E(DIHE)=2820.652 E(IMPR)=56.764 E(VDW )=1873.862 E(ELEC)=-27646.564 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=82.773 | | 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= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-21883.845 grad(E)=1.073 E(BOND)=691.401 E(ANGL)=230.045 | | E(DIHE)=2820.688 E(IMPR)=57.330 E(VDW )=1874.977 E(ELEC)=-27647.520 | | E(HARM)=0.000 E(CDIH)=6.366 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0002 ----------------------- | Etotal =-21884.093 grad(E)=0.595 E(BOND)=691.536 E(ANGL)=230.291 | | E(DIHE)=2820.670 E(IMPR)=56.858 E(VDW )=1874.511 E(ELEC)=-27647.127 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=82.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.693 grad(E)=0.424 E(BOND)=691.310 E(ANGL)=229.792 | | E(DIHE)=2820.620 E(IMPR)=56.886 E(VDW )=1875.091 E(ELEC)=-27647.679 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=82.872 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21884.719 grad(E)=0.512 E(BOND)=691.284 E(ANGL)=229.683 | | E(DIHE)=2820.607 E(IMPR)=56.964 E(VDW )=1875.244 E(ELEC)=-27647.822 | | E(HARM)=0.000 E(CDIH)=6.438 E(NCS )=0.000 E(NOE )=82.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.341 grad(E)=0.381 E(BOND)=691.344 E(ANGL)=229.596 | | E(DIHE)=2820.486 E(IMPR)=56.923 E(VDW )=1875.756 E(ELEC)=-27648.837 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=82.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-21885.430 grad(E)=0.517 E(BOND)=691.448 E(ANGL)=229.591 | | E(DIHE)=2820.423 E(IMPR)=57.025 E(VDW )=1876.043 E(ELEC)=-27649.393 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=82.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21885.883 grad(E)=0.786 E(BOND)=692.058 E(ANGL)=230.071 | | E(DIHE)=2820.361 E(IMPR)=57.156 E(VDW )=1876.811 E(ELEC)=-27651.723 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=83.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21885.952 grad(E)=0.561 E(BOND)=691.857 E(ANGL)=229.919 | | E(DIHE)=2820.376 E(IMPR)=57.002 E(VDW )=1876.604 E(ELEC)=-27651.105 | | E(HARM)=0.000 E(CDIH)=6.377 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-21886.529 grad(E)=0.426 E(BOND)=692.409 E(ANGL)=230.332 | | E(DIHE)=2820.274 E(IMPR)=56.827 E(VDW )=1877.107 E(ELEC)=-27652.810 | | E(HARM)=0.000 E(CDIH)=6.274 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21886.535 grad(E)=0.471 E(BOND)=692.489 E(ANGL)=230.390 | | E(DIHE)=2820.263 E(IMPR)=56.840 E(VDW )=1877.167 E(ELEC)=-27653.010 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=83.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.106 grad(E)=0.357 E(BOND)=692.716 E(ANGL)=230.279 | | E(DIHE)=2820.137 E(IMPR)=56.728 E(VDW )=1877.480 E(ELEC)=-27653.795 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=83.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21887.212 grad(E)=0.503 E(BOND)=692.947 E(ANGL)=230.260 | | E(DIHE)=2820.057 E(IMPR)=56.771 E(VDW )=1877.690 E(ELEC)=-27654.304 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=83.066 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21887.666 grad(E)=0.709 E(BOND)=693.094 E(ANGL)=230.054 | | E(DIHE)=2819.981 E(IMPR)=56.802 E(VDW )=1878.207 E(ELEC)=-27655.222 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=83.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21887.721 grad(E)=0.520 E(BOND)=693.024 E(ANGL)=230.084 | | E(DIHE)=2819.999 E(IMPR)=56.688 E(VDW )=1878.077 E(ELEC)=-27654.996 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=83.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21888.263 grad(E)=0.485 E(BOND)=693.010 E(ANGL)=230.098 | | E(DIHE)=2820.000 E(IMPR)=56.657 E(VDW )=1878.442 E(ELEC)=-27655.857 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=83.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21888.266 grad(E)=0.518 E(BOND)=693.018 E(ANGL)=230.105 | | E(DIHE)=2820.001 E(IMPR)=56.675 E(VDW )=1878.468 E(ELEC)=-27655.917 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=83.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21888.668 grad(E)=0.640 E(BOND)=693.150 E(ANGL)=230.425 | | E(DIHE)=2819.941 E(IMPR)=56.817 E(VDW )=1878.861 E(ELEC)=-27657.190 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=83.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21888.696 grad(E)=0.500 E(BOND)=693.104 E(ANGL)=230.348 | | E(DIHE)=2819.953 E(IMPR)=56.714 E(VDW )=1878.780 E(ELEC)=-27656.933 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=83.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.230 grad(E)=0.340 E(BOND)=693.117 E(ANGL)=230.621 | | E(DIHE)=2819.889 E(IMPR)=56.676 E(VDW )=1879.064 E(ELEC)=-27657.886 | | E(HARM)=0.000 E(CDIH)=6.261 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21889.299 grad(E)=0.443 E(BOND)=693.185 E(ANGL)=230.798 | | E(DIHE)=2819.857 E(IMPR)=56.751 E(VDW )=1879.214 E(ELEC)=-27658.373 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=83.025 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21889.883 grad(E)=0.381 E(BOND)=692.545 E(ANGL)=230.847 | | E(DIHE)=2819.964 E(IMPR)=56.549 E(VDW )=1879.571 E(ELEC)=-27658.587 | | E(HARM)=0.000 E(CDIH)=6.247 E(NCS )=0.000 E(NOE )=82.982 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21889.914 grad(E)=0.475 E(BOND)=692.400 E(ANGL)=230.886 | | E(DIHE)=2819.996 E(IMPR)=56.556 E(VDW )=1879.678 E(ELEC)=-27658.648 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=82.970 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-21890.264 grad(E)=0.773 E(BOND)=691.516 E(ANGL)=230.804 | | E(DIHE)=2820.072 E(IMPR)=56.566 E(VDW )=1880.165 E(ELEC)=-27658.565 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=82.915 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-21890.344 grad(E)=0.522 E(BOND)=691.744 E(ANGL)=230.808 | | E(DIHE)=2820.048 E(IMPR)=56.443 E(VDW )=1880.016 E(ELEC)=-27658.592 | | E(HARM)=0.000 E(CDIH)=6.257 E(NCS )=0.000 E(NOE )=82.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.847 grad(E)=0.370 E(BOND)=691.412 E(ANGL)=230.678 | | E(DIHE)=2820.027 E(IMPR)=56.327 E(VDW )=1880.351 E(ELEC)=-27658.821 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=82.908 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21890.862 grad(E)=0.432 E(BOND)=691.367 E(ANGL)=230.666 | | E(DIHE)=2820.024 E(IMPR)=56.352 E(VDW )=1880.421 E(ELEC)=-27658.868 | | E(HARM)=0.000 E(CDIH)=6.274 E(NCS )=0.000 E(NOE )=82.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21891.363 grad(E)=0.335 E(BOND)=691.618 E(ANGL)=230.635 | | E(DIHE)=2819.970 E(IMPR)=56.325 E(VDW )=1880.622 E(ELEC)=-27659.737 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=82.905 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-21891.464 grad(E)=0.480 E(BOND)=691.873 E(ANGL)=230.665 | | E(DIHE)=2819.936 E(IMPR)=56.407 E(VDW )=1880.766 E(ELEC)=-27660.340 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=82.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-21891.618 grad(E)=0.929 E(BOND)=692.315 E(ANGL)=230.696 | | E(DIHE)=2820.022 E(IMPR)=56.756 E(VDW )=1881.047 E(ELEC)=-27661.683 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=82.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-21891.809 grad(E)=0.491 E(BOND)=692.088 E(ANGL)=230.658 | | E(DIHE)=2819.984 E(IMPR)=56.420 E(VDW )=1880.924 E(ELEC)=-27661.111 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=82.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.279 grad(E)=0.314 E(BOND)=692.162 E(ANGL)=230.529 | | E(DIHE)=2820.110 E(IMPR)=56.311 E(VDW )=1881.070 E(ELEC)=-27661.651 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=82.861 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21892.351 grad(E)=0.403 E(BOND)=692.271 E(ANGL)=230.495 | | E(DIHE)=2820.185 E(IMPR)=56.327 E(VDW )=1881.157 E(ELEC)=-27661.957 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=82.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-21892.830 grad(E)=0.344 E(BOND)=692.470 E(ANGL)=230.256 | | E(DIHE)=2820.211 E(IMPR)=56.327 E(VDW )=1881.198 E(ELEC)=-27662.400 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=82.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21892.879 grad(E)=0.462 E(BOND)=692.607 E(ANGL)=230.179 | | E(DIHE)=2820.226 E(IMPR)=56.401 E(VDW )=1881.219 E(ELEC)=-27662.594 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=82.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21893.267 grad(E)=0.649 E(BOND)=693.211 E(ANGL)=230.141 | | E(DIHE)=2820.234 E(IMPR)=56.454 E(VDW )=1881.265 E(ELEC)=-27663.589 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=82.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21893.296 grad(E)=0.503 E(BOND)=693.062 E(ANGL)=230.135 | | E(DIHE)=2820.231 E(IMPR)=56.372 E(VDW )=1881.254 E(ELEC)=-27663.381 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=82.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21893.758 grad(E)=0.395 E(BOND)=693.527 E(ANGL)=230.264 | | E(DIHE)=2820.260 E(IMPR)=56.233 E(VDW )=1881.310 E(ELEC)=-27664.360 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=82.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21893.763 grad(E)=0.437 E(BOND)=693.593 E(ANGL)=230.287 | | E(DIHE)=2820.265 E(IMPR)=56.245 E(VDW )=1881.318 E(ELEC)=-27664.475 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=82.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.219 grad(E)=0.350 E(BOND)=693.733 E(ANGL)=230.426 | | E(DIHE)=2820.241 E(IMPR)=56.172 E(VDW )=1881.347 E(ELEC)=-27665.156 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=82.690 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21894.260 grad(E)=0.458 E(BOND)=693.832 E(ANGL)=230.508 | | E(DIHE)=2820.233 E(IMPR)=56.209 E(VDW )=1881.361 E(ELEC)=-27665.428 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=82.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21894.449 grad(E)=0.769 E(BOND)=693.833 E(ANGL)=230.420 | | E(DIHE)=2820.168 E(IMPR)=56.504 E(VDW )=1881.305 E(ELEC)=-27665.763 | | E(HARM)=0.000 E(CDIH)=6.357 E(NCS )=0.000 E(NOE )=82.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21894.567 grad(E)=0.442 E(BOND)=693.805 E(ANGL)=230.436 | | E(DIHE)=2820.192 E(IMPR)=56.251 E(VDW )=1881.324 E(ELEC)=-27665.635 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=82.713 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.974 grad(E)=0.303 E(BOND)=693.561 E(ANGL)=230.187 | | E(DIHE)=2820.154 E(IMPR)=56.239 E(VDW )=1881.250 E(ELEC)=-27665.462 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=82.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-21895.064 grad(E)=0.413 E(BOND)=693.450 E(ANGL)=230.052 | | E(DIHE)=2820.128 E(IMPR)=56.313 E(VDW )=1881.199 E(ELEC)=-27665.332 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=82.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-21895.457 grad(E)=0.498 E(BOND)=692.850 E(ANGL)=229.976 | | E(DIHE)=2820.026 E(IMPR)=56.464 E(VDW )=1881.129 E(ELEC)=-27665.038 | | E(HARM)=0.000 E(CDIH)=6.349 E(NCS )=0.000 E(NOE )=82.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21895.460 grad(E)=0.453 E(BOND)=692.894 E(ANGL)=229.978 | | E(DIHE)=2820.035 E(IMPR)=56.427 E(VDW )=1881.135 E(ELEC)=-27665.064 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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 | ------------------------------------------------------------------------------- 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= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.888 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.888 NOEPRI: RMS diff. = 0.034, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.888 NOEPRI: RMS diff. = 0.034, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.888 NOEPRI: RMS diff. = 0.034, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.921 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.812 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.384 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.214 E(NOE)= 2.295 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.888 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 4 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.2)= 4 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 1 ========== set-i-atoms 17 GLN HA set-j-atoms 17 GLN HB2 R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.242 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.921 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.121 E(NOE)= 0.736 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.958 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.158 E(NOE)= 1.255 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.993 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.133 E(NOE)= 0.884 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.949 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.149 E(NOE)= 1.105 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.982 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.122 E(NOE)= 0.746 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.921 ========== spectrum 1 restraint 43 ========== set-i-atoms 123 LEU HA set-j-atoms 123 LEU HB1 R= 2.962 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.925 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.155 E(NOE)= 1.206 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.466 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.106 E(NOE)= 0.565 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.887 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.127 E(NOE)= 0.805 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.237 E(NOE)= 2.812 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.665 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.145 E(NOE)= 1.048 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.519 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.445 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.145 E(NOE)= 1.046 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.873 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.173 E(NOE)= 1.501 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.554 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.104 E(NOE)= 0.540 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.462 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.192 E(NOE)= 1.845 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.671 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.121 E(NOE)= 0.736 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.893 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.133 E(NOE)= 0.890 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.384 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.214 E(NOE)= 2.295 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.611 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.671 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.142 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.892 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.182 E(NOE)= 1.661 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.698 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.128 E(NOE)= 0.822 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.551 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.131 E(NOE)= 0.857 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.502 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.142 E(NOE)= 1.010 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.539 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.119 E(NOE)= 0.712 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.183 E(NOE)= 1.675 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.617 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.173 E(NOE)= 1.503 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.573 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.620 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.140 E(NOE)= 0.981 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.339 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.129 E(NOE)= 0.828 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.430 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.190 E(NOE)= 1.802 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.364 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.194 E(NOE)= 1.885 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.152 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 821 ========== set-i-atoms 95 PHE HN set-j-atoms 107 VAL HB R= 4.816 NOE= 0.00 (- 0.00/+ 4.69) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.537 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.187 E(NOE)= 1.756 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.791 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.691 E(NOE)= 23.888 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.269 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.169 E(NOE)= 1.434 NOEPRI: RMS diff. = 0.034, #(violat.> 0.1)= 45 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.034, #(viol.> 0.1)= 45 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 45.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.335836E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.751 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.750652 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 80 N | 80 CA ) 1.405 1.458 -0.053 0.707 250.000 ( 97 N | 97 CA ) 1.385 1.458 -0.073 1.334 250.000 ( 97 C | 98 N ) 1.276 1.329 -0.053 0.701 250.000 ( 99 CA | 99 C ) 1.474 1.525 -0.051 0.648 250.000 ( 111 N | 111 CA ) 1.401 1.458 -0.057 0.818 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187605E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CA | 17 CB | 17 HB2 ) 103.954 109.283 -5.329 0.433 50.000 ( 25 HN | 25 N | 25 CA ) 112.506 119.237 -6.730 0.690 50.000 ( 30 CA | 30 CB | 30 HB2 ) 103.955 109.283 -5.329 0.432 50.000 ( 31 HN | 31 N | 31 CA ) 112.891 119.237 -6.345 0.613 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.529 109.283 -5.754 0.504 50.000 ( 30 C | 31 N | 31 HN ) 125.085 119.249 5.836 0.519 50.000 ( 38 HN | 38 N | 38 CA ) 114.109 119.237 -5.127 0.400 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.313 108.724 -6.411 0.626 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.914 108.693 5.221 0.415 50.000 ( 40 HA | 40 CA | 40 C ) 114.115 108.991 5.123 0.400 50.000 ( 46 CA | 46 CB | 46 HB ) 101.649 108.278 -6.628 0.669 50.000 ( 74 HN | 74 N | 74 CA ) 113.449 119.237 -5.787 0.510 50.000 ( 80 HN | 80 N | 80 CA ) 113.985 119.237 -5.252 0.420 50.000 ( 82 CB | 82 OG | 82 HG ) 103.334 109.497 -6.163 0.578 50.000 ( 97 HN | 97 N | 97 CA ) 113.899 119.237 -5.338 0.434 50.000 ( 100 N | 100 CA | 100 HA ) 99.565 108.051 -8.486 1.097 50.000 ( 100 HA | 100 CA | 100 C ) 115.350 108.991 6.359 0.616 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.000 109.283 -7.283 0.808 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.385 109.283 -6.898 0.725 50.000 ( 123 CB | 123 CG | 123 HG ) 100.736 109.249 -8.513 1.104 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.046 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04646 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) -173.363 180.000 -6.637 1.342 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) 174.462 180.000 5.538 0.934 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 172.841 180.000 7.159 1.561 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.777 180.000 -5.223 0.831 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 173.253 180.000 6.747 1.387 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 174.798 180.000 5.202 0.824 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.475 180.000 -6.525 1.297 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 174.198 180.000 5.802 1.025 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 174.061 180.000 5.939 1.074 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 174.553 180.000 5.447 0.904 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -173.117 180.000 -6.883 1.443 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 172.772 180.000 7.228 1.591 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 174.436 180.000 5.564 0.943 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 172.924 180.000 7.076 1.525 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.171 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.17103 (real) X-PLOR> evaluate ($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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3954 atoms have been selected out of 5914 SELRPN: 3954 atoms have been selected out of 5914 SELRPN: 3954 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5914 SELRPN: 1960 atoms have been selected out of 5914 SELRPN: 1960 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 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 5914 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11862 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22051.028 grad(E)=2.575 E(BOND)=692.894 E(ANGL)=128.681 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1881.135 E(ELEC)=-27665.064 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3677 ----------------------- | Etotal =-4211.500 grad(E)=88.412 E(BOND)=8177.662 E(ANGL)=10608.726 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=2336.790 E(ELEC)=-28246.003 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 3 ------ stepsize= 0.0010 ----------------------- | Etotal =-22051.167 grad(E)=2.581 E(BOND)=693.837 E(ANGL)=129.445 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1880.993 E(ELEC)=-27666.768 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22051.402 grad(E)=2.577 E(BOND)=693.484 E(ANGL)=129.154 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1880.722 E(ELEC)=-27666.087 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 5 ------ stepsize= 0.0007 ----------------------- | Etotal =-22051.607 grad(E)=2.587 E(BOND)=692.891 E(ANGL)=128.624 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1880.165 E(ELEC)=-27664.613 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22052.298 grad(E)=2.578 E(BOND)=692.559 E(ANGL)=128.561 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1879.453 E(ELEC)=-27664.197 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-22052.637 grad(E)=2.580 E(BOND)=692.474 E(ANGL)=128.549 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1878.624 E(ELEC)=-27663.609 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 8 ------ stepsize= 0.0015 ----------------------- | Etotal =-22052.253 grad(E)=2.666 E(BOND)=695.802 E(ANGL)=131.313 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1877.918 E(ELEC)=-27668.611 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-22052.845 grad(E)=2.581 E(BOND)=693.603 E(ANGL)=129.354 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1878.346 E(ELEC)=-27665.474 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-22053.109 grad(E)=2.574 E(BOND)=693.260 E(ANGL)=128.877 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1878.023 E(ELEC)=-27664.594 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-22053.130 grad(E)=2.575 E(BOND)=693.184 E(ANGL)=128.725 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1877.908 E(ELEC)=-27664.272 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-22053.320 grad(E)=2.575 E(BOND)=693.054 E(ANGL)=128.674 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1877.652 E(ELEC)=-27664.025 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 13 ------ stepsize= 0.0050 ----------------------- | Etotal =-22054.032 grad(E)=2.598 E(BOND)=692.470 E(ANGL)=128.410 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1875.762 E(ELEC)=-27662.000 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-22054.195 grad(E)=2.630 E(BOND)=694.513 E(ANGL)=130.393 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1874.217 E(ELEC)=-27664.644 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 15 ------ stepsize= -0.0003 ----------------------- | Etotal =-22054.528 grad(E)=2.584 E(BOND)=693.483 E(ANGL)=129.258 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1874.874 E(ELEC)=-27663.469 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-22054.799 grad(E)=2.573 E(BOND)=692.854 E(ANGL)=128.778 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1874.333 E(ELEC)=-27662.090 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22054.805 grad(E)=2.574 E(BOND)=692.775 E(ANGL)=128.703 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1874.242 E(ELEC)=-27661.851 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22054.905 grad(E)=2.574 E(BOND)=692.805 E(ANGL)=128.755 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1874.036 E(ELEC)=-27661.827 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 19 ------ stepsize= 0.0041 ----------------------- | Etotal =-22055.309 grad(E)=2.600 E(BOND)=693.271 E(ANGL)=129.380 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1872.333 E(ELEC)=-27661.619 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-22055.966 grad(E)=2.581 E(BOND)=693.164 E(ANGL)=129.237 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1870.308 E(ELEC)=-27660.001 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-22056.033 grad(E)=2.586 E(BOND)=693.196 E(ANGL)=129.279 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1869.450 E(ELEC)=-27659.284 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-22056.390 grad(E)=2.577 E(BOND)=692.024 E(ANGL)=128.372 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1867.926 E(ELEC)=-27656.037 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-22056.391 grad(E)=2.577 E(BOND)=692.065 E(ANGL)=128.407 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1867.992 E(ELEC)=-27656.180 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-22056.590 grad(E)=2.574 E(BOND)=692.456 E(ANGL)=128.800 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1867.512 E(ELEC)=-27656.683 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-22056.649 grad(E)=2.576 E(BOND)=692.908 E(ANGL)=129.181 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1867.079 E(ELEC)=-27657.143 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 26 ------ stepsize= 0.0010 ----------------------- | Etotal =-22056.792 grad(E)=2.591 E(BOND)=691.309 E(ANGL)=128.075 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1865.967 E(ELEC)=-27653.469 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-22056.820 grad(E)=2.581 E(BOND)=691.741 E(ANGL)=128.349 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1866.282 E(ELEC)=-27654.518 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-22057.096 grad(E)=2.577 E(BOND)=691.975 E(ANGL)=128.497 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1865.511 E(ELEC)=-27654.404 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-22057.263 grad(E)=2.585 E(BOND)=692.520 E(ANGL)=128.805 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1864.304 E(ELEC)=-27654.218 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-22057.953 grad(E)=2.577 E(BOND)=692.553 E(ANGL)=129.027 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1862.582 E(ELEC)=-27653.441 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 31 ------ stepsize= 0.0009 ----------------------- | Etotal =-22058.259 grad(E)=2.576 E(BOND)=692.954 E(ANGL)=129.370 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1860.547 E(ELEC)=-27652.455 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 32 ------ stepsize= 0.0016 ----------------------- | Etotal =-22057.751 grad(E)=2.665 E(BOND)=686.580 E(ANGL)=124.991 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1859.652 E(ELEC)=-27640.299 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-22058.340 grad(E)=2.577 E(BOND)=691.191 E(ANGL)=128.007 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1860.301 E(ELEC)=-27649.163 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-22058.495 grad(E)=2.576 E(BOND)=691.166 E(ANGL)=128.033 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1860.130 E(ELEC)=-27649.150 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 35 ------ stepsize= 0.0034 ----------------------- | Etotal =-22059.314 grad(E)=2.583 E(BOND)=691.347 E(ANGL)=128.342 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1858.692 E(ELEC)=-27649.020 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 36 ------ stepsize= 0.0009 ----------------------- | Etotal =-22059.354 grad(E)=2.589 E(BOND)=691.525 E(ANGL)=128.451 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1858.324 E(ELEC)=-27648.979 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 37 ------ stepsize= 0.0013 ----------------------- | Etotal =-22059.637 grad(E)=2.614 E(BOND)=694.609 E(ANGL)=131.380 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1857.464 E(ELEC)=-27654.417 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 38 ------ stepsize= -0.0005 ----------------------- | Etotal =-22059.946 grad(E)=2.583 E(BOND)=693.047 E(ANGL)=130.050 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1857.774 E(ELEC)=-27652.143 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-22059.924 grad(E)=2.607 E(BOND)=689.457 E(ANGL)=126.879 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1857.182 E(ELEC)=-27644.768 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-22060.135 grad(E)=2.577 E(BOND)=691.231 E(ANGL)=128.379 | | E(DIHE)=2820.035 E(IMPR)=2.155 E(VDW )=1857.479 E(ELEC)=-27648.549 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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 | ------------------------------------------------------------------------------- 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 5914 X-PLOR> vector do (refx=x) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17742 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14992 exclusions, 5043 interactions(1-4) and 9949 GB exclusions NBONDS: found 812944 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 =-24316.162 grad(E)=2.359 E(BOND)=691.231 E(ANGL)=128.379 | | E(DIHE)=564.007 E(IMPR)=2.155 E(VDW )=1857.479 E(ELEC)=-27648.549 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=82.785 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24325.340 grad(E)=2.011 E(BOND)=688.174 E(ANGL)=129.133 | | E(DIHE)=564.209 E(IMPR)=2.248 E(VDW )=1855.785 E(ELEC)=-27652.790 | | E(HARM)=0.010 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=82.586 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24346.905 grad(E)=2.397 E(BOND)=687.935 E(ANGL)=139.104 | | E(DIHE)=565.380 E(IMPR)=2.896 E(VDW )=1847.567 E(ELEC)=-27674.327 | | E(HARM)=0.356 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=81.604 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24378.288 grad(E)=1.804 E(BOND)=681.525 E(ANGL)=155.229 | | E(DIHE)=565.707 E(IMPR)=4.761 E(VDW )=1838.088 E(ELEC)=-27702.982 | | E(HARM)=1.573 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=74.610 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24378.320 grad(E)=1.869 E(BOND)=682.005 E(ANGL)=155.975 | | E(DIHE)=565.720 E(IMPR)=4.840 E(VDW )=1837.801 E(ELEC)=-27703.929 | | E(HARM)=1.631 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=74.393 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24403.584 grad(E)=1.550 E(BOND)=678.872 E(ANGL)=162.438 | | E(DIHE)=566.768 E(IMPR)=7.188 E(VDW )=1826.871 E(ELEC)=-27721.347 | | E(HARM)=3.063 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=69.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24407.031 grad(E)=2.104 E(BOND)=682.501 E(ANGL)=168.207 | | E(DIHE)=567.386 E(IMPR)=8.749 E(VDW )=1821.586 E(ELEC)=-27730.568 | | E(HARM)=4.130 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=67.218 | | 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= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-24420.137 grad(E)=2.418 E(BOND)=688.915 E(ANGL)=176.927 | | E(DIHE)=568.638 E(IMPR)=14.076 E(VDW )=1803.575 E(ELEC)=-27750.474 | | E(HARM)=8.013 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=64.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24425.676 grad(E)=1.451 E(BOND)=679.854 E(ANGL)=172.306 | | E(DIHE)=568.169 E(IMPR)=12.015 E(VDW )=1809.522 E(ELEC)=-27743.525 | | E(HARM)=6.425 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=65.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24437.939 grad(E)=1.110 E(BOND)=678.222 E(ANGL)=170.408 | | E(DIHE)=568.231 E(IMPR)=13.326 E(VDW )=1806.080 E(ELEC)=-27748.851 | | E(HARM)=7.373 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=64.501 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24440.219 grad(E)=1.534 E(BOND)=680.739 E(ANGL)=170.394 | | E(DIHE)=568.289 E(IMPR)=14.268 E(VDW )=1803.970 E(ELEC)=-27752.349 | | E(HARM)=8.113 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=64.105 | | 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= 0.0007 ----------------------- | Etotal =-24450.447 grad(E)=1.620 E(BOND)=680.250 E(ANGL)=170.758 | | E(DIHE)=568.912 E(IMPR)=17.089 E(VDW )=1801.446 E(ELEC)=-27765.170 | | E(HARM)=10.461 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=63.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24451.381 grad(E)=1.217 E(BOND)=678.162 E(ANGL)=169.936 | | E(DIHE)=568.761 E(IMPR)=16.408 E(VDW )=1801.937 E(ELEC)=-27762.265 | | E(HARM)=9.861 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=63.453 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24460.999 grad(E)=0.975 E(BOND)=675.705 E(ANGL)=170.854 | | E(DIHE)=568.821 E(IMPR)=17.940 E(VDW )=1802.271 E(ELEC)=-27773.386 | | E(HARM)=11.308 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=63.450 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24462.489 grad(E)=1.345 E(BOND)=676.869 E(ANGL)=172.336 | | E(DIHE)=568.873 E(IMPR)=18.891 E(VDW )=1802.596 E(ELEC)=-27779.854 | | E(HARM)=12.265 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=63.480 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24470.642 grad(E)=1.468 E(BOND)=674.920 E(ANGL)=173.945 | | E(DIHE)=569.290 E(IMPR)=21.527 E(VDW )=1804.178 E(ELEC)=-27797.287 | | E(HARM)=15.305 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=64.106 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-24471.294 grad(E)=1.126 E(BOND)=673.821 E(ANGL)=173.111 | | E(DIHE)=569.194 E(IMPR)=20.935 E(VDW )=1803.774 E(ELEC)=-27793.565 | | E(HARM)=14.594 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=63.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24479.445 grad(E)=0.899 E(BOND)=672.717 E(ANGL)=172.838 | | E(DIHE)=569.401 E(IMPR)=22.187 E(VDW )=1803.554 E(ELEC)=-27802.542 | | E(HARM)=16.425 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=63.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24480.370 grad(E)=1.168 E(BOND)=673.805 E(ANGL)=173.361 | | E(DIHE)=569.503 E(IMPR)=22.793 E(VDW )=1803.527 E(ELEC)=-27806.648 | | E(HARM)=17.348 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=63.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24486.808 grad(E)=1.403 E(BOND)=677.685 E(ANGL)=177.299 | | E(DIHE)=569.859 E(IMPR)=24.979 E(VDW )=1800.681 E(ELEC)=-27822.948 | | E(HARM)=20.733 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=62.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-24487.405 grad(E)=1.052 E(BOND)=675.378 E(ANGL)=176.048 | | E(DIHE)=569.773 E(IMPR)=24.468 E(VDW )=1801.281 E(ELEC)=-27819.278 | | E(HARM)=19.919 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=62.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24494.685 grad(E)=0.817 E(BOND)=673.446 E(ANGL)=178.768 | | E(DIHE)=570.132 E(IMPR)=25.667 E(VDW )=1798.038 E(ELEC)=-27827.253 | | E(HARM)=22.194 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=62.006 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24495.435 grad(E)=1.077 E(BOND)=674.104 E(ANGL)=180.524 | | E(DIHE)=570.298 E(IMPR)=26.221 E(VDW )=1796.680 E(ELEC)=-27830.761 | | E(HARM)=23.279 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=61.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24502.031 grad(E)=1.245 E(BOND)=673.238 E(ANGL)=184.549 | | E(DIHE)=570.817 E(IMPR)=27.449 E(VDW )=1791.784 E(ELEC)=-27839.961 | | E(HARM)=26.671 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=61.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24502.240 grad(E)=1.055 E(BOND)=672.587 E(ANGL)=183.706 | | E(DIHE)=570.737 E(IMPR)=27.256 E(VDW )=1792.478 E(ELEC)=-27838.593 | | E(HARM)=26.130 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=61.390 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24508.256 grad(E)=1.008 E(BOND)=672.396 E(ANGL)=185.919 | | E(DIHE)=571.364 E(IMPR)=28.106 E(VDW )=1788.956 E(ELEC)=-27847.208 | | E(HARM)=29.080 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=61.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24508.299 grad(E)=0.927 E(BOND)=672.074 E(ANGL)=185.642 | | E(DIHE)=571.314 E(IMPR)=28.035 E(VDW )=1789.216 E(ELEC)=-27846.536 | | E(HARM)=28.833 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=61.148 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24513.527 grad(E)=0.784 E(BOND)=670.408 E(ANGL)=188.253 | | E(DIHE)=571.761 E(IMPR)=28.762 E(VDW )=1787.934 E(ELEC)=-27854.527 | | E(HARM)=31.164 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=60.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24513.579 grad(E)=0.864 E(BOND)=670.546 E(ANGL)=188.649 | | E(DIHE)=571.811 E(IMPR)=28.847 E(VDW )=1787.805 E(ELEC)=-27855.408 | | E(HARM)=31.436 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=60.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24517.605 grad(E)=0.949 E(BOND)=670.420 E(ANGL)=191.075 | | E(DIHE)=572.264 E(IMPR)=29.521 E(VDW )=1787.482 E(ELEC)=-27864.892 | | E(HARM)=33.761 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=60.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24517.656 grad(E)=0.849 E(BOND)=670.126 E(ANGL)=190.739 | | E(DIHE)=572.217 E(IMPR)=29.449 E(VDW )=1787.506 E(ELEC)=-27863.934 | | E(HARM)=33.515 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=60.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24521.921 grad(E)=0.702 E(BOND)=669.805 E(ANGL)=190.280 | | E(DIHE)=572.682 E(IMPR)=29.736 E(VDW )=1787.699 E(ELEC)=-27870.442 | | E(HARM)=35.425 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=60.697 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24521.957 grad(E)=0.766 E(BOND)=669.997 E(ANGL)=190.329 | | E(DIHE)=572.730 E(IMPR)=29.768 E(VDW )=1787.728 E(ELEC)=-27871.092 | | E(HARM)=35.628 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=60.698 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24525.277 grad(E)=0.837 E(BOND)=670.460 E(ANGL)=189.413 | | E(DIHE)=573.145 E(IMPR)=29.968 E(VDW )=1787.791 E(ELEC)=-27876.170 | | E(HARM)=37.308 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=60.812 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24525.288 grad(E)=0.792 E(BOND)=670.309 E(ANGL)=189.426 | | E(DIHE)=573.122 E(IMPR)=29.955 E(VDW )=1787.784 E(ELEC)=-27875.896 | | E(HARM)=37.213 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=60.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24528.837 grad(E)=0.656 E(BOND)=669.745 E(ANGL)=190.478 | | E(DIHE)=573.453 E(IMPR)=30.424 E(VDW )=1787.347 E(ELEC)=-27881.798 | | E(HARM)=39.005 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=60.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24528.850 grad(E)=0.696 E(BOND)=669.848 E(ANGL)=190.593 | | E(DIHE)=573.475 E(IMPR)=30.457 E(VDW )=1787.325 E(ELEC)=-27882.178 | | E(HARM)=39.126 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=60.550 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24531.788 grad(E)=0.684 E(BOND)=668.635 E(ANGL)=191.632 | | E(DIHE)=573.727 E(IMPR)=31.065 E(VDW )=1786.361 E(ELEC)=-27885.954 | | E(HARM)=40.736 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=59.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24531.803 grad(E)=0.734 E(BOND)=668.682 E(ANGL)=191.754 | | E(DIHE)=573.747 E(IMPR)=31.114 E(VDW )=1786.290 E(ELEC)=-27886.250 | | E(HARM)=40.867 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=59.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24534.899 grad(E)=0.616 E(BOND)=668.048 E(ANGL)=192.376 | | E(DIHE)=574.155 E(IMPR)=31.756 E(VDW )=1784.456 E(ELEC)=-27889.806 | | E(HARM)=42.542 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=59.411 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24577.441 grad(E)=0.674 E(BOND)=668.048 E(ANGL)=192.376 | | E(DIHE)=574.155 E(IMPR)=31.756 E(VDW )=1784.456 E(ELEC)=-27889.806 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=59.411 | | 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= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-24572.772 grad(E)=2.066 E(BOND)=674.442 E(ANGL)=196.633 | | E(DIHE)=574.440 E(IMPR)=32.668 E(VDW )=1781.973 E(ELEC)=-27895.262 | | E(HARM)=0.092 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=59.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24579.084 grad(E)=0.576 E(BOND)=667.658 E(ANGL)=193.381 | | E(DIHE)=574.247 E(IMPR)=32.055 E(VDW )=1783.605 E(ELEC)=-27891.636 | | E(HARM)=0.010 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=59.565 | | 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= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24580.882 grad(E)=0.409 E(BOND)=667.580 E(ANGL)=194.118 | | E(DIHE)=574.325 E(IMPR)=32.582 E(VDW )=1782.883 E(ELEC)=-27893.866 | | E(HARM)=0.039 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=59.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24581.406 grad(E)=0.564 E(BOND)=668.141 E(ANGL)=195.084 | | E(DIHE)=574.398 E(IMPR)=33.069 E(VDW )=1782.249 E(ELEC)=-27895.889 | | E(HARM)=0.088 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=59.461 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-24583.822 grad(E)=0.640 E(BOND)=668.276 E(ANGL)=197.959 | | E(DIHE)=574.717 E(IMPR)=34.511 E(VDW )=1780.599 E(ELEC)=-27901.154 | | E(HARM)=0.266 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=59.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24583.838 grad(E)=0.693 E(BOND)=668.409 E(ANGL)=198.261 | | E(DIHE)=574.746 E(IMPR)=34.642 E(VDW )=1780.460 E(ELEC)=-27901.620 | | E(HARM)=0.288 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=59.009 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24586.885 grad(E)=0.531 E(BOND)=667.530 E(ANGL)=203.446 | | E(DIHE)=575.080 E(IMPR)=36.518 E(VDW )=1777.759 E(ELEC)=-27909.050 | | E(HARM)=0.655 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=58.980 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24587.076 grad(E)=0.667 E(BOND)=667.659 E(ANGL)=205.338 | | E(DIHE)=575.191 E(IMPR)=37.145 E(VDW )=1776.920 E(ELEC)=-27911.470 | | E(HARM)=0.816 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=58.975 | | 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= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-24589.792 grad(E)=0.733 E(BOND)=667.655 E(ANGL)=210.855 | | E(DIHE)=575.682 E(IMPR)=39.341 E(VDW )=1774.564 E(ELEC)=-27920.320 | | E(HARM)=1.578 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=58.877 | | 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= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-24589.812 grad(E)=0.675 E(BOND)=667.515 E(ANGL)=210.373 | | E(DIHE)=575.642 E(IMPR)=39.164 E(VDW )=1774.741 E(ELEC)=-27919.620 | | E(HARM)=1.507 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=58.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24592.651 grad(E)=0.619 E(BOND)=667.387 E(ANGL)=212.867 | | E(DIHE)=576.130 E(IMPR)=40.924 E(VDW )=1773.293 E(ELEC)=-27925.999 | | E(HARM)=2.417 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=58.385 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24592.655 grad(E)=0.640 E(BOND)=667.441 E(ANGL)=212.976 | | E(DIHE)=576.148 E(IMPR)=40.988 E(VDW )=1773.245 E(ELEC)=-27926.227 | | E(HARM)=2.454 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=58.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24595.254 grad(E)=0.676 E(BOND)=667.850 E(ANGL)=215.009 | | E(DIHE)=576.489 E(IMPR)=42.229 E(VDW )=1772.463 E(ELEC)=-27932.934 | | E(HARM)=3.506 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=58.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-24595.256 grad(E)=0.694 E(BOND)=667.903 E(ANGL)=215.079 | | E(DIHE)=576.499 E(IMPR)=42.264 E(VDW )=1772.444 E(ELEC)=-27933.118 | | E(HARM)=3.538 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=58.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-24598.123 grad(E)=0.592 E(BOND)=667.778 E(ANGL)=215.933 | | E(DIHE)=576.881 E(IMPR)=43.350 E(VDW )=1772.581 E(ELEC)=-27939.756 | | E(HARM)=4.809 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=58.246 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24598.154 grad(E)=0.653 E(BOND)=667.916 E(ANGL)=216.101 | | E(DIHE)=576.926 E(IMPR)=43.478 E(VDW )=1772.607 E(ELEC)=-27940.520 | | E(HARM)=4.972 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=58.243 | | 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= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24600.904 grad(E)=0.678 E(BOND)=668.279 E(ANGL)=216.704 | | E(DIHE)=577.327 E(IMPR)=44.228 E(VDW )=1773.270 E(ELEC)=-27947.289 | | E(HARM)=6.468 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=58.071 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24600.920 grad(E)=0.728 E(BOND)=668.424 E(ANGL)=216.790 | | E(DIHE)=577.360 E(IMPR)=44.290 E(VDW )=1773.330 E(ELEC)=-27947.832 | | E(HARM)=6.600 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=58.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-24604.058 grad(E)=0.616 E(BOND)=668.499 E(ANGL)=217.365 | | E(DIHE)=577.763 E(IMPR)=44.831 E(VDW )=1774.175 E(ELEC)=-27955.261 | | E(HARM)=8.438 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=58.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-24604.112 grad(E)=0.698 E(BOND)=668.763 E(ANGL)=217.531 | | E(DIHE)=577.824 E(IMPR)=44.917 E(VDW )=1774.316 E(ELEC)=-27956.373 | | E(HARM)=8.740 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=58.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24607.282 grad(E)=0.638 E(BOND)=667.750 E(ANGL)=217.552 | | E(DIHE)=578.364 E(IMPR)=45.236 E(VDW )=1774.626 E(ELEC)=-27961.996 | | E(HARM)=10.979 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=58.317 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24607.303 grad(E)=0.691 E(BOND)=667.825 E(ANGL)=217.604 | | E(DIHE)=578.412 E(IMPR)=45.267 E(VDW )=1774.662 E(ELEC)=-27962.491 | | E(HARM)=11.192 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=58.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24610.024 grad(E)=0.727 E(BOND)=668.140 E(ANGL)=217.964 | | E(DIHE)=578.869 E(IMPR)=45.545 E(VDW )=1773.847 E(ELEC)=-27968.648 | | E(HARM)=13.858 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=58.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24610.063 grad(E)=0.649 E(BOND)=667.921 E(ANGL)=217.858 | | E(DIHE)=578.819 E(IMPR)=45.511 E(VDW )=1773.924 E(ELEC)=-27967.992 | | E(HARM)=13.555 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=58.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24612.079 grad(E)=0.673 E(BOND)=668.424 E(ANGL)=218.797 | | E(DIHE)=579.287 E(IMPR)=45.851 E(VDW )=1772.225 E(ELEC)=-27972.525 | | E(HARM)=15.768 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=58.201 | | 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= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24612.143 grad(E)=0.575 E(BOND)=668.129 E(ANGL)=218.585 | | E(DIHE)=579.216 E(IMPR)=45.797 E(VDW )=1772.466 E(ELEC)=-27971.851 | | E(HARM)=15.423 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=58.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24613.917 grad(E)=0.429 E(BOND)=667.240 E(ANGL)=219.677 | | E(DIHE)=579.558 E(IMPR)=46.089 E(VDW )=1770.864 E(ELEC)=-27974.380 | | E(HARM)=16.906 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=58.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24613.930 grad(E)=0.464 E(BOND)=667.238 E(ANGL)=219.815 | | E(DIHE)=579.591 E(IMPR)=46.119 E(VDW )=1770.718 E(ELEC)=-27974.619 | | E(HARM)=17.053 E(CDIH)=1.962 E(NCS )=0.000 E(NOE )=58.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24615.122 grad(E)=0.449 E(BOND)=666.805 E(ANGL)=221.379 | | E(DIHE)=579.817 E(IMPR)=46.337 E(VDW )=1769.601 E(ELEC)=-27977.180 | | E(HARM)=18.029 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=58.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24615.124 grad(E)=0.465 E(BOND)=666.818 E(ANGL)=221.452 | | E(DIHE)=579.827 E(IMPR)=46.346 E(VDW )=1769.557 E(ELEC)=-27977.284 | | E(HARM)=18.070 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=58.165 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24616.297 grad(E)=0.408 E(BOND)=666.501 E(ANGL)=223.146 | | E(DIHE)=580.139 E(IMPR)=46.723 E(VDW )=1768.469 E(ELEC)=-27980.488 | | E(HARM)=19.025 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=58.071 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24616.298 grad(E)=0.398 E(BOND)=666.491 E(ANGL)=223.098 | | E(DIHE)=580.131 E(IMPR)=46.713 E(VDW )=1768.495 E(ELEC)=-27980.410 | | E(HARM)=19.001 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=58.073 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24617.242 grad(E)=0.393 E(BOND)=666.339 E(ANGL)=224.227 | | E(DIHE)=580.316 E(IMPR)=46.971 E(VDW )=1767.736 E(ELEC)=-27982.609 | | E(HARM)=19.612 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=58.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-24617.257 grad(E)=0.443 E(BOND)=666.393 E(ANGL)=224.414 | | E(DIHE)=580.343 E(IMPR)=47.009 E(VDW )=1767.629 E(ELEC)=-27982.926 | | E(HARM)=19.703 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=58.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24618.409 grad(E)=0.357 E(BOND)=666.136 E(ANGL)=225.021 | | E(DIHE)=580.514 E(IMPR)=47.375 E(VDW )=1766.980 E(ELEC)=-27984.951 | | E(HARM)=20.325 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=58.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24618.454 grad(E)=0.425 E(BOND)=666.196 E(ANGL)=225.226 | | E(DIHE)=580.557 E(IMPR)=47.468 E(VDW )=1766.831 E(ELEC)=-27985.441 | | E(HARM)=20.483 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=58.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24619.341 grad(E)=0.464 E(BOND)=666.902 E(ANGL)=224.239 | | E(DIHE)=580.796 E(IMPR)=48.024 E(VDW )=1766.206 E(ELEC)=-27987.197 | | E(HARM)=21.168 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=58.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24619.374 grad(E)=0.387 E(BOND)=666.686 E(ANGL)=224.359 | | E(DIHE)=580.757 E(IMPR)=47.933 E(VDW )=1766.301 E(ELEC)=-27986.918 | | E(HARM)=21.055 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=58.319 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24620.172 grad(E)=0.334 E(BOND)=667.338 E(ANGL)=223.342 | | E(DIHE)=580.917 E(IMPR)=48.252 E(VDW )=1765.872 E(ELEC)=-27987.709 | | E(HARM)=21.484 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=58.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5914 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90191 -37.28250 6.75243 velocity [A/ps] : 0.00847 0.00495 0.00649 ang. mom. [amu A/ps] :-132565.29696-105082.32853 73632.76873 kin. ener. [Kcal/mol] : 0.04890 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90191 -37.28250 6.75243 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22886.692 E(kin)=1754.964 temperature=99.553 | | Etotal =-24641.657 grad(E)=0.364 E(BOND)=667.338 E(ANGL)=223.342 | | E(DIHE)=580.917 E(IMPR)=48.252 E(VDW )=1765.872 E(ELEC)=-27987.709 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=58.243 | | 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 812771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20779.865 E(kin)=1441.453 temperature=81.769 | | Etotal =-22221.318 grad(E)=16.651 E(BOND)=1333.517 E(ANGL)=668.594 | | E(DIHE)=598.799 E(IMPR)=70.340 E(VDW )=1773.139 E(ELEC)=-27173.176 | | E(HARM)=433.311 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=68.324 | | 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)=-21666.793 E(kin)=1418.532 temperature=80.469 | | Etotal =-23085.325 grad(E)=12.946 E(BOND)=1021.957 E(ANGL)=524.845 | | E(DIHE)=588.665 E(IMPR)=59.799 E(VDW )=1805.043 E(ELEC)=-27507.779 | | E(HARM)=354.439 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=62.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=670.945 E(kin)=181.764 temperature=10.311 | | Etotal =588.946 grad(E)=2.550 E(BOND)=113.773 E(ANGL)=106.405 | | E(DIHE)=4.688 E(IMPR)=6.873 E(VDW )=37.654 E(ELEC)=308.377 | | E(HARM)=147.160 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=2.948 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 812635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21131.421 E(kin)=1819.034 temperature=103.188 | | Etotal =-22950.455 grad(E)=15.145 E(BOND)=1008.520 E(ANGL)=646.085 | | E(DIHE)=615.583 E(IMPR)=64.219 E(VDW )=1863.109 E(ELEC)=-27600.519 | | E(HARM)=388.087 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=60.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20874.180 E(kin)=1835.182 temperature=104.104 | | Etotal =-22709.362 grad(E)=14.758 E(BOND)=1091.916 E(ANGL)=618.826 | | E(DIHE)=608.265 E(IMPR)=71.896 E(VDW )=1821.846 E(ELEC)=-27417.805 | | E(HARM)=425.297 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=64.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.425 E(kin)=162.072 temperature=9.194 | | Etotal =237.719 grad(E)=1.851 E(BOND)=110.948 E(ANGL)=79.496 | | E(DIHE)=5.731 E(IMPR)=3.591 E(VDW )=26.647 E(ELEC)=147.189 | | E(HARM)=34.071 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=5.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21270.486 E(kin)=1626.857 temperature=92.286 | | Etotal =-22897.343 grad(E)=13.852 E(BOND)=1056.937 E(ANGL)=571.835 | | E(DIHE)=598.465 E(IMPR)=65.848 E(VDW )=1813.445 E(ELEC)=-27462.792 | | E(HARM)=389.868 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=63.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=628.498 E(kin)=270.281 temperature=15.332 | | Etotal =486.848 grad(E)=2.405 E(BOND)=117.688 E(ANGL)=105.019 | | E(DIHE)=11.111 E(IMPR)=8.164 E(VDW )=33.683 E(ELEC)=245.773 | | E(HARM)=112.533 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=4.348 | | 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 812882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21002.700 E(kin)=1778.710 temperature=100.900 | | Etotal =-22781.409 grad(E)=14.135 E(BOND)=1067.023 E(ANGL)=594.330 | | E(DIHE)=615.093 E(IMPR)=68.731 E(VDW )=1821.955 E(ELEC)=-27419.672 | | E(HARM)=404.148 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=61.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21074.663 E(kin)=1740.674 temperature=98.743 | | Etotal =-22815.338 grad(E)=14.337 E(BOND)=1080.558 E(ANGL)=596.758 | | E(DIHE)=617.053 E(IMPR)=65.061 E(VDW )=1830.866 E(ELEC)=-27474.313 | | E(HARM)=403.276 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=59.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.315 E(kin)=112.660 temperature=6.391 | | Etotal =117.266 grad(E)=1.369 E(BOND)=91.230 E(ANGL)=50.641 | | E(DIHE)=1.622 E(IMPR)=1.143 E(VDW )=13.814 E(ELEC)=45.192 | | E(HARM)=14.731 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=3.364 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21205.212 E(kin)=1664.796 temperature=94.438 | | Etotal =-22870.008 grad(E)=14.014 E(BOND)=1064.811 E(ANGL)=580.143 | | E(DIHE)=604.661 E(IMPR)=65.585 E(VDW )=1819.252 E(ELEC)=-27466.632 | | E(HARM)=394.337 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=62.284 | | 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 150 steps ----------------------- | E(kin)+E(total)=522.180 E(kin)=236.243 temperature=13.401 | | Etotal =405.083 grad(E)=2.129 E(BOND)=110.145 E(ANGL)=91.354 | | E(DIHE)=12.647 E(IMPR)=6.709 E(VDW )=29.790 E(ELEC)=202.435 | | E(HARM)=92.492 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21093.240 E(kin)=1764.494 temperature=100.094 | | Etotal =-22857.734 grad(E)=14.133 E(BOND)=1037.641 E(ANGL)=587.309 | | E(DIHE)=602.367 E(IMPR)=71.382 E(VDW )=1830.800 E(ELEC)=-27449.998 | | E(HARM)=397.926 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=60.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21045.521 E(kin)=1779.693 temperature=100.956 | | Etotal =-22825.214 grad(E)=14.391 E(BOND)=1060.254 E(ANGL)=592.981 | | E(DIHE)=607.569 E(IMPR)=70.757 E(VDW )=1845.108 E(ELEC)=-27479.707 | | E(HARM)=409.063 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=62.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.010 E(kin)=79.006 temperature=4.482 | | Etotal =77.543 grad(E)=0.758 E(BOND)=75.533 E(ANGL)=25.616 | | E(DIHE)=4.568 E(IMPR)=2.304 E(VDW )=12.411 E(ELEC)=44.692 | | E(HARM)=4.747 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=1.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21165.289 E(kin)=1693.520 temperature=96.068 | | Etotal =-22858.809 grad(E)=14.108 E(BOND)=1063.671 E(ANGL)=583.352 | | E(DIHE)=605.388 E(IMPR)=66.878 E(VDW )=1825.716 E(ELEC)=-27469.901 | | E(HARM)=398.019 E(CDIH)=5.664 E(NCS )=0.000 E(NOE )=62.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=457.677 E(kin)=214.229 temperature=12.152 | | Etotal =353.480 grad(E)=1.890 E(BOND)=102.612 E(ANGL)=80.337 | | E(DIHE)=11.259 E(IMPR)=6.332 E(VDW )=28.800 E(ELEC)=176.823 | | E(HARM)=80.389 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=4.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90193 -37.28083 6.75109 velocity [A/ps] : -0.00499 0.01937 0.00077 ang. mom. [amu A/ps] : 11731.51895 51270.10801 97632.37853 kin. ener. [Kcal/mol] : 0.14163 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90193 -37.28083 6.75109 velocity [A/ps] : 0.00583 -0.01320 -0.00151 ang. mom. [amu A/ps] : 47274.26040 -81867.19866 -86447.20249 kin. ener. [Kcal/mol] : 0.07434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90193 -37.28083 6.75109 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19743.920 E(kin)=3511.740 temperature=199.210 | | Etotal =-23255.660 grad(E)=13.806 E(BOND)=1037.641 E(ANGL)=587.309 | | E(DIHE)=602.367 E(IMPR)=71.382 E(VDW )=1830.800 E(ELEC)=-27449.998 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=60.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17161.410 E(kin)=3345.833 temperature=189.798 | | Etotal =-20507.243 grad(E)=22.388 E(BOND)=1756.896 E(ANGL)=1073.037 | | E(DIHE)=612.386 E(IMPR)=83.535 E(VDW )=1792.646 E(ELEC)=-26712.013 | | E(HARM)=811.485 E(CDIH)=7.329 E(NCS )=0.000 E(NOE )=67.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18181.966 E(kin)=3102.171 temperature=175.976 | | Etotal =-21284.137 grad(E)=20.102 E(BOND)=1503.926 E(ANGL)=924.738 | | E(DIHE)=605.715 E(IMPR)=75.673 E(VDW )=1873.260 E(ELEC)=-27035.511 | | E(HARM)=691.444 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=70.659 | | 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)=851.069 E(kin)=235.664 temperature=13.368 | | Etotal =712.714 grad(E)=1.802 E(BOND)=128.661 E(ANGL)=119.650 | | E(DIHE)=2.539 E(IMPR)=4.885 E(VDW )=68.729 E(ELEC)=303.836 | | E(HARM)=274.276 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=5.612 | | 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 812422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17455.165 E(kin)=3568.989 temperature=202.457 | | Etotal =-21024.154 grad(E)=21.904 E(BOND)=1606.745 E(ANGL)=1064.554 | | E(DIHE)=620.813 E(IMPR)=77.796 E(VDW )=1920.200 E(ELEC)=-27139.816 | | E(HARM)=750.229 E(CDIH)=10.504 E(NCS )=0.000 E(NOE )=64.819 | | 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)=-17236.462 E(kin)=3581.409 temperature=203.162 | | Etotal =-20817.871 grad(E)=21.609 E(BOND)=1636.864 E(ANGL)=1031.435 | | E(DIHE)=618.527 E(IMPR)=83.775 E(VDW )=1851.507 E(ELEC)=-26885.764 | | E(HARM)=773.548 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=64.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.745 E(kin)=114.587 temperature=6.500 | | Etotal =182.048 grad(E)=0.957 E(BOND)=94.753 E(ANGL)=65.387 | | E(DIHE)=3.457 E(IMPR)=4.574 E(VDW )=36.903 E(ELEC)=155.126 | | E(HARM)=21.628 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=4.257 | | 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)=-17709.214 E(kin)=3341.790 temperature=189.569 | | Etotal =-21051.004 grad(E)=20.855 E(BOND)=1570.395 E(ANGL)=978.086 | | E(DIHE)=612.121 E(IMPR)=79.724 E(VDW )=1862.383 E(ELEC)=-26960.638 | | E(HARM)=732.496 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=67.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=770.107 E(kin)=302.905 temperature=17.183 | | Etotal =570.002 grad(E)=1.628 E(BOND)=131.088 E(ANGL)=110.190 | | E(DIHE)=7.088 E(IMPR)=6.229 E(VDW )=56.224 E(ELEC)=252.579 | | E(HARM)=198.829 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=5.979 | | 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 813058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17276.304 E(kin)=3490.522 temperature=198.006 | | Etotal =-20766.826 grad(E)=21.550 E(BOND)=1621.741 E(ANGL)=1025.937 | | E(DIHE)=626.982 E(IMPR)=82.877 E(VDW )=1917.929 E(ELEC)=-26902.499 | | E(HARM)=781.813 E(CDIH)=10.433 E(NCS )=0.000 E(NOE )=67.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17376.677 E(kin)=3492.845 temperature=198.138 | | Etotal =-20869.522 grad(E)=21.382 E(BOND)=1615.772 E(ANGL)=1011.442 | | E(DIHE)=622.451 E(IMPR)=77.669 E(VDW )=1917.920 E(ELEC)=-26983.689 | | E(HARM)=789.096 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=72.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.818 E(kin)=90.288 temperature=5.122 | | Etotal =111.978 grad(E)=0.935 E(BOND)=88.708 E(ANGL)=51.769 | | E(DIHE)=2.302 E(IMPR)=2.739 E(VDW )=22.715 E(ELEC)=65.335 | | E(HARM)=18.192 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=6.528 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17598.369 E(kin)=3392.141 temperature=192.425 | | Etotal =-20990.510 grad(E)=21.031 E(BOND)=1585.521 E(ANGL)=989.205 | | E(DIHE)=615.565 E(IMPR)=79.039 E(VDW )=1880.896 E(ELEC)=-26968.321 | | E(HARM)=751.363 E(CDIH)=7.260 E(NCS )=0.000 E(NOE )=68.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=649.183 E(kin)=262.594 temperature=14.896 | | Etotal =477.599 grad(E)=1.456 E(BOND)=120.568 E(ANGL)=96.100 | | E(DIHE)=7.679 E(IMPR)=5.414 E(VDW )=54.450 E(ELEC)=209.933 | | E(HARM)=164.856 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=6.576 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 813392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17456.150 E(kin)=3749.223 temperature=212.681 | | Etotal =-21205.373 grad(E)=20.006 E(BOND)=1473.022 E(ANGL)=957.736 | | E(DIHE)=612.840 E(IMPR)=79.378 E(VDW )=1829.312 E(ELEC)=-26976.067 | | E(HARM)=735.721 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=74.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17322.197 E(kin)=3562.606 temperature=202.095 | | Etotal =-20884.803 grad(E)=21.417 E(BOND)=1606.060 E(ANGL)=1015.479 | | E(DIHE)=620.422 E(IMPR)=83.493 E(VDW )=1888.909 E(ELEC)=-26943.328 | | E(HARM)=764.873 E(CDIH)=7.933 E(NCS )=0.000 E(NOE )=71.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.867 E(kin)=78.737 temperature=4.467 | | Etotal =105.624 grad(E)=0.731 E(BOND)=92.737 E(ANGL)=38.854 | | E(DIHE)=3.411 E(IMPR)=2.037 E(VDW )=20.706 E(ELEC)=73.418 | | E(HARM)=10.966 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=3.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17529.326 E(kin)=3434.758 temperature=194.843 | | Etotal =-20964.083 grad(E)=21.128 E(BOND)=1590.655 E(ANGL)=995.773 | | E(DIHE)=616.779 E(IMPR)=80.152 E(VDW )=1882.899 E(ELEC)=-26962.073 | | E(HARM)=754.740 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=69.563 | | 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)=575.224 E(kin)=242.312 temperature=13.746 | | Etotal =419.475 grad(E)=1.323 E(BOND)=114.593 E(ANGL)=86.216 | | E(DIHE)=7.181 E(IMPR)=5.171 E(VDW )=48.403 E(ELEC)=185.791 | | E(HARM)=142.994 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=6.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90155 -37.28135 6.75115 velocity [A/ps] : 0.04819 -0.00814 -0.01379 ang. mom. [amu A/ps] : -23009.34792-103141.97789 103452.60031 kin. ener. [Kcal/mol] : 0.91111 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90155 -37.28135 6.75115 velocity [A/ps] : -0.05481 -0.02443 -0.04631 ang. mom. [amu A/ps] :-186830.43248-261257.12119 -25898.13163 kin. ener. [Kcal/mol] : 2.03046 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90155 -37.28135 6.75115 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16615.898 E(kin)=5325.196 temperature=302.081 | | Etotal =-21941.094 grad(E)=19.534 E(BOND)=1473.022 E(ANGL)=957.736 | | E(DIHE)=612.840 E(IMPR)=79.378 E(VDW )=1829.312 E(ELEC)=-26976.067 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=74.926 | | 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 812798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13362.541 E(kin)=4992.435 temperature=283.205 | | Etotal =-18354.976 grad(E)=27.809 E(BOND)=2357.647 E(ANGL)=1531.008 | | E(DIHE)=627.401 E(IMPR)=104.883 E(VDW )=1815.267 E(ELEC)=-26110.391 | | E(HARM)=1236.678 E(CDIH)=12.842 E(NCS )=0.000 E(NOE )=69.688 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14718.052 E(kin)=4750.931 temperature=269.505 | | Etotal =-19468.983 grad(E)=25.358 E(BOND)=2028.219 E(ANGL)=1326.654 | | E(DIHE)=621.763 E(IMPR)=94.657 E(VDW )=1905.446 E(ELEC)=-26548.158 | | E(HARM)=1016.349 E(CDIH)=9.466 E(NCS )=0.000 E(NOE )=76.620 | | 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)=1071.614 E(kin)=269.314 temperature=15.277 | | Etotal =931.831 grad(E)=1.723 E(BOND)=173.470 E(ANGL)=133.707 | | E(DIHE)=4.225 E(IMPR)=8.388 E(VDW )=94.673 E(ELEC)=360.502 | | E(HARM)=403.908 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=3.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13693.486 E(kin)=5344.539 temperature=303.178 | | Etotal =-19038.025 grad(E)=27.415 E(BOND)=2164.275 E(ANGL)=1517.207 | | E(DIHE)=636.279 E(IMPR)=93.767 E(VDW )=1923.778 E(ELEC)=-26583.362 | | E(HARM)=1125.622 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=76.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13417.869 E(kin)=5353.786 temperature=303.703 | | Etotal =-18771.656 grad(E)=27.115 E(BOND)=2210.048 E(ANGL)=1459.259 | | E(DIHE)=633.231 E(IMPR)=100.284 E(VDW )=1833.129 E(ELEC)=-26248.701 | | E(HARM)=1159.518 E(CDIH)=10.302 E(NCS )=0.000 E(NOE )=71.274 | | 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)=147.666 E(kin)=142.170 temperature=8.065 | | Etotal =226.803 grad(E)=0.916 E(BOND)=119.873 E(ANGL)=75.810 | | E(DIHE)=4.948 E(IMPR)=4.884 E(VDW )=34.956 E(ELEC)=156.539 | | E(HARM)=23.986 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=4.446 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14067.960 E(kin)=5052.359 temperature=286.604 | | Etotal =-19120.319 grad(E)=26.237 E(BOND)=2119.134 E(ANGL)=1392.957 | | E(DIHE)=627.497 E(IMPR)=97.471 E(VDW )=1869.288 E(ELEC)=-26398.430 | | E(HARM)=1087.934 E(CDIH)=9.884 E(NCS )=0.000 E(NOE )=73.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1003.842 E(kin)=370.445 temperature=21.014 | | Etotal =762.522 grad(E)=1.636 E(BOND)=174.632 E(ANGL)=127.312 | | E(DIHE)=7.352 E(IMPR)=7.417 E(VDW )=79.999 E(ELEC)=315.676 | | E(HARM)=294.929 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=4.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13501.128 E(kin)=5181.003 temperature=293.901 | | Etotal =-18682.131 grad(E)=27.367 E(BOND)=2234.532 E(ANGL)=1445.487 | | E(DIHE)=639.523 E(IMPR)=93.348 E(VDW )=1948.465 E(ELEC)=-26298.815 | | E(HARM)=1173.553 E(CDIH)=10.227 E(NCS )=0.000 E(NOE )=71.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13700.797 E(kin)=5251.428 temperature=297.896 | | Etotal =-18952.226 grad(E)=26.725 E(BOND)=2175.533 E(ANGL)=1415.302 | | E(DIHE)=638.625 E(IMPR)=91.579 E(VDW )=1917.937 E(ELEC)=-26427.937 | | E(HARM)=1152.198 E(CDIH)=12.001 E(NCS )=0.000 E(NOE )=72.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.167 E(kin)=119.486 temperature=6.778 | | Etotal =172.013 grad(E)=0.842 E(BOND)=101.609 E(ANGL)=62.496 | | E(DIHE)=2.421 E(IMPR)=2.822 E(VDW )=31.085 E(ELEC)=94.749 | | E(HARM)=49.363 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=4.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13945.573 E(kin)=5118.715 temperature=290.368 | | Etotal =-19064.288 grad(E)=26.399 E(BOND)=2137.933 E(ANGL)=1400.405 | | E(DIHE)=631.206 E(IMPR)=95.507 E(VDW )=1885.504 E(ELEC)=-26408.265 | | E(HARM)=1109.355 E(CDIH)=10.590 E(NCS )=0.000 E(NOE )=73.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=839.547 E(kin)=324.117 temperature=18.386 | | Etotal =635.428 grad(E)=1.440 E(BOND)=156.458 E(ANGL)=110.537 | | E(DIHE)=8.094 E(IMPR)=6.859 E(VDW )=71.517 E(ELEC)=263.857 | | E(HARM)=244.374 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=4.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13719.535 E(kin)=5556.885 temperature=315.224 | | Etotal =-19276.421 grad(E)=25.092 E(BOND)=1966.659 E(ANGL)=1329.534 | | E(DIHE)=641.876 E(IMPR)=94.724 E(VDW )=1898.741 E(ELEC)=-26406.358 | | E(HARM)=1116.074 E(CDIH)=11.309 E(NCS )=0.000 E(NOE )=71.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13567.512 E(kin)=5333.000 temperature=302.524 | | Etotal =-18900.512 grad(E)=26.847 E(BOND)=2178.649 E(ANGL)=1430.299 | | E(DIHE)=642.577 E(IMPR)=93.490 E(VDW )=1893.869 E(ELEC)=-26360.556 | | E(HARM)=1135.819 E(CDIH)=11.133 E(NCS )=0.000 E(NOE )=74.207 | | 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)=67.340 E(kin)=92.330 temperature=5.238 | | Etotal =128.071 grad(E)=0.830 E(BOND)=104.354 E(ANGL)=56.519 | | E(DIHE)=2.665 E(IMPR)=1.608 E(VDW )=17.090 E(ELEC)=90.950 | | E(HARM)=13.331 E(CDIH)=2.332 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 200 steps ----------------------------- | E(kin)+E(total)=-13851.058 E(kin)=5172.286 temperature=293.407 | | Etotal =-19023.344 grad(E)=26.511 E(BOND)=2148.112 E(ANGL)=1407.879 | | E(DIHE)=634.049 E(IMPR)=95.003 E(VDW )=1887.595 E(ELEC)=-26396.338 | | E(HARM)=1115.971 E(CDIH)=10.726 E(NCS )=0.000 E(NOE )=73.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=746.031 E(kin)=299.215 temperature=16.974 | | Etotal =558.530 grad(E)=1.328 E(BOND)=146.262 E(ANGL)=100.648 | | E(DIHE)=8.669 E(IMPR)=6.058 E(VDW )=62.627 E(ELEC)=233.902 | | E(HARM)=212.049 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=4.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.89848 -37.27867 6.75303 velocity [A/ps] : 0.00056 0.04940 -0.00597 ang. mom. [amu A/ps] :-106310.15160-124097.77713 245050.48577 kin. ener. [Kcal/mol] : 0.87499 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.89848 -37.27867 6.75303 velocity [A/ps] : 0.04218 0.02602 -0.01127 ang. mom. [amu A/ps] : 157141.67657 243294.11127 297461.35849 kin. ener. [Kcal/mol] : 0.91276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.89848 -37.27867 6.75303 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13280.623 E(kin)=7111.871 temperature=403.433 | | Etotal =-20392.495 grad(E)=24.543 E(BOND)=1966.659 E(ANGL)=1329.534 | | E(DIHE)=641.876 E(IMPR)=94.724 E(VDW )=1898.741 E(ELEC)=-26406.358 | | E(HARM)=0.000 E(CDIH)=11.309 E(NCS )=0.000 E(NOE )=71.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9511.963 E(kin)=6776.305 temperature=384.398 | | Etotal =-16288.268 grad(E)=32.407 E(BOND)=2865.666 E(ANGL)=1924.100 | | E(DIHE)=650.374 E(IMPR)=119.862 E(VDW )=1788.740 E(ELEC)=-25415.762 | | E(HARM)=1686.451 E(CDIH)=11.390 E(NCS )=0.000 E(NOE )=80.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11122.269 E(kin)=6429.117 temperature=364.703 | | Etotal =-17551.386 grad(E)=30.046 E(BOND)=2549.854 E(ANGL)=1747.282 | | E(DIHE)=643.312 E(IMPR)=106.030 E(VDW )=1907.915 E(ELEC)=-25970.354 | | E(HARM)=1371.085 E(CDIH)=14.611 E(NCS )=0.000 E(NOE )=78.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1260.937 E(kin)=306.272 temperature=17.374 | | Etotal =1120.698 grad(E)=1.773 E(BOND)=192.377 E(ANGL)=169.615 | | E(DIHE)=3.987 E(IMPR)=8.953 E(VDW )=106.082 E(ELEC)=377.140 | | E(HARM)=564.073 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=2.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9917.391 E(kin)=7078.957 temperature=401.566 | | Etotal =-16996.348 grad(E)=32.286 E(BOND)=2776.519 E(ANGL)=1953.439 | | E(DIHE)=650.380 E(IMPR)=102.294 E(VDW )=1955.824 E(ELEC)=-25999.130 | | E(HARM)=1472.939 E(CDIH)=15.057 E(NCS )=0.000 E(NOE )=76.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9602.332 E(kin)=7128.249 temperature=404.362 | | Etotal =-16730.581 grad(E)=31.828 E(BOND)=2778.872 E(ANGL)=1888.355 | | E(DIHE)=650.009 E(IMPR)=108.303 E(VDW )=1861.870 E(ELEC)=-25623.947 | | E(HARM)=1510.909 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=78.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.259 E(kin)=152.620 temperature=8.658 | | Etotal =260.596 grad(E)=0.969 E(BOND)=124.529 E(ANGL)=93.603 | | E(DIHE)=3.712 E(IMPR)=7.969 E(VDW )=48.156 E(ELEC)=195.140 | | E(HARM)=66.235 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=5.242 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10362.301 E(kin)=6778.683 temperature=384.533 | | Etotal =-17140.984 grad(E)=30.937 E(BOND)=2664.363 E(ANGL)=1817.818 | | E(DIHE)=646.661 E(IMPR)=107.167 E(VDW )=1884.892 E(ELEC)=-25797.150 | | E(HARM)=1440.997 E(CDIH)=15.432 E(NCS )=0.000 E(NOE )=78.836 | | 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 100 steps ----------------------- | E(kin)+E(total)=1178.542 E(kin)=425.140 temperature=24.117 | | Etotal =911.245 grad(E)=1.684 E(BOND)=198.420 E(ANGL)=154.080 | | E(DIHE)=5.104 E(IMPR)=8.551 E(VDW )=85.535 E(ELEC)=346.636 | | E(HARM)=407.640 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=4.225 | | 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 811020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9755.360 E(kin)=6941.985 temperature=393.796 | | Etotal =-16697.345 grad(E)=31.964 E(BOND)=2753.740 E(ANGL)=1928.315 | | E(DIHE)=656.485 E(IMPR)=117.539 E(VDW )=1917.041 E(ELEC)=-25699.858 | | E(HARM)=1534.955 E(CDIH)=14.566 E(NCS )=0.000 E(NOE )=79.870 | | 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)=-9877.503 E(kin)=7019.796 temperature=398.210 | | Etotal =-16897.299 grad(E)=31.519 E(BOND)=2736.872 E(ANGL)=1860.415 | | E(DIHE)=653.750 E(IMPR)=109.319 E(VDW )=1879.345 E(ELEC)=-25742.129 | | E(HARM)=1512.735 E(CDIH)=15.300 E(NCS )=0.000 E(NOE )=77.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.106 E(kin)=127.493 temperature=7.232 | | Etotal =156.586 grad(E)=0.933 E(BOND)=128.074 E(ANGL)=91.005 | | E(DIHE)=2.296 E(IMPR)=3.385 E(VDW )=39.916 E(ELEC)=114.522 | | E(HARM)=16.739 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=4.415 | | 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)=-10200.701 E(kin)=6859.054 temperature=389.092 | | Etotal =-17059.755 grad(E)=31.131 E(BOND)=2688.532 E(ANGL)=1832.017 | | E(DIHE)=649.024 E(IMPR)=107.884 E(VDW )=1883.043 E(ELEC)=-25778.810 | | E(HARM)=1464.910 E(CDIH)=15.388 E(NCS )=0.000 E(NOE )=78.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=990.149 E(kin)=372.603 temperature=21.137 | | Etotal =758.253 grad(E)=1.502 E(BOND)=181.337 E(ANGL)=137.808 | | E(DIHE)=5.504 E(IMPR)=7.321 E(VDW )=73.590 E(ELEC)=291.803 | | E(HARM)=334.690 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=4.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9922.501 E(kin)=7277.360 temperature=412.821 | | Etotal =-17199.861 grad(E)=30.229 E(BOND)=2562.152 E(ANGL)=1755.173 | | E(DIHE)=640.403 E(IMPR)=102.884 E(VDW )=1984.341 E(ELEC)=-25769.724 | | E(HARM)=1421.064 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=88.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9812.629 E(kin)=7086.351 temperature=401.986 | | Etotal =-16898.980 grad(E)=31.539 E(BOND)=2741.323 E(ANGL)=1877.502 | | E(DIHE)=649.163 E(IMPR)=108.266 E(VDW )=1968.435 E(ELEC)=-25819.956 | | E(HARM)=1484.679 E(CDIH)=13.789 E(NCS )=0.000 E(NOE )=77.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.652 E(kin)=98.047 temperature=5.562 | | Etotal =120.568 grad(E)=0.786 E(BOND)=120.867 E(ANGL)=77.237 | | E(DIHE)=4.146 E(IMPR)=4.971 E(VDW )=29.588 E(ELEC)=102.402 | | E(HARM)=31.559 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=5.161 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10103.683 E(kin)=6915.878 temperature=392.315 | | Etotal =-17019.562 grad(E)=31.233 E(BOND)=2701.730 E(ANGL)=1843.388 | | E(DIHE)=649.059 E(IMPR)=107.979 E(VDW )=1904.391 E(ELEC)=-25789.096 | | E(HARM)=1469.852 E(CDIH)=14.988 E(NCS )=0.000 E(NOE )=78.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=874.313 E(kin)=340.903 temperature=19.338 | | Etotal =663.092 grad(E)=1.370 E(BOND)=169.815 E(ANGL)=126.975 | | E(DIHE)=5.198 E(IMPR)=6.812 E(VDW )=75.151 E(ELEC)=258.458 | | E(HARM)=290.405 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=4.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90008 -37.27894 6.75219 velocity [A/ps] : -0.02835 -0.03174 0.00595 ang. mom. [amu A/ps] : 7607.90406 -77564.24425-226768.21097 kin. ener. [Kcal/mol] : 0.65237 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2297 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90008 -37.27894 6.75219 velocity [A/ps] : -0.01089 -0.02098 0.01346 ang. mom. [amu A/ps] : 459811.27009 91741.42851-644027.98491 kin. ener. [Kcal/mol] : 0.26153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90008 -37.27894 6.75219 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9719.768 E(kin)=8901.157 temperature=504.934 | | Etotal =-18620.925 grad(E)=29.654 E(BOND)=2562.152 E(ANGL)=1755.173 | | E(DIHE)=640.403 E(IMPR)=102.884 E(VDW )=1984.341 E(ELEC)=-25769.724 | | E(HARM)=0.000 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=88.690 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 811576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5614.809 E(kin)=8553.370 temperature=485.205 | | Etotal =-14168.179 grad(E)=35.957 E(BOND)=3519.448 E(ANGL)=2294.773 | | E(DIHE)=658.207 E(IMPR)=132.770 E(VDW )=1679.370 E(ELEC)=-24666.424 | | E(HARM)=2112.786 E(CDIH)=18.296 E(NCS )=0.000 E(NOE )=82.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7475.859 E(kin)=8133.544 temperature=461.389 | | Etotal =-15609.403 grad(E)=33.814 E(BOND)=3108.652 E(ANGL)=2121.558 | | E(DIHE)=650.551 E(IMPR)=121.863 E(VDW )=1899.395 E(ELEC)=-25292.382 | | E(HARM)=1682.603 E(CDIH)=15.272 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1402.334 E(kin)=318.374 temperature=18.060 | | Etotal =1302.871 grad(E)=1.570 E(BOND)=216.228 E(ANGL)=175.416 | | E(DIHE)=4.253 E(IMPR)=8.968 E(VDW )=171.171 E(ELEC)=444.713 | | E(HARM)=723.267 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=3.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5964.720 E(kin)=8890.385 temperature=504.323 | | Etotal =-14855.105 grad(E)=35.707 E(BOND)=3380.844 E(ANGL)=2328.845 | | E(DIHE)=676.211 E(IMPR)=123.801 E(VDW )=1996.143 E(ELEC)=-25240.992 | | E(HARM)=1787.288 E(CDIH)=10.986 E(NCS )=0.000 E(NOE )=81.769 | | 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)=-5676.405 E(kin)=8882.248 temperature=503.861 | | Etotal =-14558.653 grad(E)=35.669 E(BOND)=3380.153 E(ANGL)=2309.307 | | E(DIHE)=664.495 E(IMPR)=132.923 E(VDW )=1818.350 E(ELEC)=-24820.370 | | E(HARM)=1856.905 E(CDIH)=16.759 E(NCS )=0.000 E(NOE )=82.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.190 E(kin)=125.329 temperature=7.110 | | Etotal =232.281 grad(E)=0.573 E(BOND)=140.738 E(ANGL)=64.744 | | E(DIHE)=5.839 E(IMPR)=6.930 E(VDW )=88.392 E(ELEC)=211.682 | | E(HARM)=90.636 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=8.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6576.132 E(kin)=8507.896 temperature=482.625 | | Etotal =-15084.028 grad(E)=34.742 E(BOND)=3244.403 E(ANGL)=2215.432 | | E(DIHE)=657.523 E(IMPR)=127.393 E(VDW )=1858.873 E(ELEC)=-25056.376 | | E(HARM)=1769.754 E(CDIH)=16.016 E(NCS )=0.000 E(NOE )=82.954 | | 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 100 steps ----------------------- | E(kin)+E(total)=1344.094 E(kin)=445.729 temperature=25.285 | | Etotal =1073.188 grad(E)=1.502 E(BOND)=227.396 E(ANGL)=162.153 | | E(DIHE)=8.643 E(IMPR)=9.737 E(VDW )=142.121 E(ELEC)=420.700 | | E(HARM)=522.743 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=6.524 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 810598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5856.406 E(kin)=8636.989 temperature=489.948 | | Etotal =-14493.396 grad(E)=36.051 E(BOND)=3336.803 E(ANGL)=2303.471 | | E(DIHE)=657.617 E(IMPR)=131.241 E(VDW )=1920.583 E(ELEC)=-24885.279 | | E(HARM)=1937.790 E(CDIH)=15.698 E(NCS )=0.000 E(NOE )=88.681 | | 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)=-6044.196 E(kin)=8789.103 temperature=498.577 | | Etotal =-14833.299 grad(E)=35.212 E(BOND)=3312.012 E(ANGL)=2249.667 | | E(DIHE)=664.678 E(IMPR)=120.230 E(VDW )=1938.178 E(ELEC)=-25046.676 | | E(HARM)=1834.469 E(CDIH)=16.165 E(NCS )=0.000 E(NOE )=77.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.007 E(kin)=123.384 temperature=6.999 | | Etotal =160.756 grad(E)=0.575 E(BOND)=139.229 E(ANGL)=65.959 | | E(DIHE)=5.039 E(IMPR)=5.976 E(VDW )=30.458 E(ELEC)=118.067 | | E(HARM)=49.501 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=5.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6398.820 E(kin)=8601.632 temperature=487.943 | | Etotal =-15000.452 grad(E)=34.898 E(BOND)=3266.939 E(ANGL)=2226.844 | | E(DIHE)=659.908 E(IMPR)=125.005 E(VDW )=1885.308 E(ELEC)=-25053.143 | | E(HARM)=1791.326 E(CDIH)=16.065 E(NCS )=0.000 E(NOE )=81.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1126.586 E(kin)=393.823 temperature=22.340 | | Etotal =889.048 grad(E)=1.290 E(BOND)=204.817 E(ANGL)=138.708 | | E(DIHE)=8.345 E(IMPR)=9.302 E(VDW )=123.177 E(ELEC)=350.228 | | E(HARM)=428.860 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=6.633 | | 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 812182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6126.685 E(kin)=8992.118 temperature=510.094 | | Etotal =-15118.803 grad(E)=34.192 E(BOND)=3071.469 E(ANGL)=2285.427 | | E(DIHE)=651.909 E(IMPR)=127.764 E(VDW )=2001.647 E(ELEC)=-25082.793 | | E(HARM)=1731.927 E(CDIH)=24.909 E(NCS )=0.000 E(NOE )=68.938 | | 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)=-5932.961 E(kin)=8865.955 temperature=502.937 | | Etotal =-14798.916 grad(E)=35.306 E(BOND)=3313.579 E(ANGL)=2287.993 | | E(DIHE)=655.817 E(IMPR)=126.733 E(VDW )=1948.521 E(ELEC)=-25108.447 | | E(HARM)=1870.692 E(CDIH)=17.312 E(NCS )=0.000 E(NOE )=88.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.286 E(kin)=94.932 temperature=5.385 | | Etotal =142.338 grad(E)=0.510 E(BOND)=154.098 E(ANGL)=51.740 | | E(DIHE)=1.996 E(IMPR)=3.129 E(VDW )=18.678 E(ELEC)=126.913 | | E(HARM)=74.010 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=7.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6282.355 E(kin)=8667.713 temperature=491.691 | | Etotal =-14950.068 grad(E)=35.000 E(BOND)=3278.599 E(ANGL)=2242.131 | | E(DIHE)=658.885 E(IMPR)=125.437 E(VDW )=1901.111 E(ELEC)=-25066.969 | | E(HARM)=1811.167 E(CDIH)=16.377 E(NCS )=0.000 E(NOE )=83.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=997.200 E(kin)=362.871 temperature=20.585 | | Etotal =778.129 grad(E)=1.159 E(BOND)=194.440 E(ANGL)=125.699 | | E(DIHE)=7.508 E(IMPR)=8.240 E(VDW )=110.525 E(ELEC)=310.797 | | E(HARM)=374.822 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=7.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.02062 0.00877 0.01441 ang. mom. [amu A/ps] : 299994.96897 188175.96410 207212.61194 kin. ener. [Kcal/mol] : 0.25079 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: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 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= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.03429 0.05306 0.00399 ang. mom. [amu A/ps] :-107772.70524 54839.05578 306334.09606 kin. ener. [Kcal/mol] : 1.41589 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/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 14992 exclusions, 5043 interactions(1-4) and 9949 GB exclusions NBONDS: found 810798 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)=-6661.468 E(kin)=8885.445 temperature=504.042 | | Etotal =-15546.913 grad(E)=33.691 E(BOND)=3071.469 E(ANGL)=2285.427 | | E(DIHE)=1955.726 E(IMPR)=127.764 E(VDW )=2001.647 E(ELEC)=-25082.793 | | E(HARM)=0.000 E(CDIH)=24.909 E(NCS )=0.000 E(NOE )=68.938 | | 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 810392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5408.341 E(kin)=8678.979 temperature=492.330 | | Etotal =-14087.320 grad(E)=34.977 E(BOND)=3098.417 E(ANGL)=2512.099 | | E(DIHE)=1853.151 E(IMPR)=148.029 E(VDW )=1513.295 E(ELEC)=-23317.946 | | E(HARM)=0.000 E(CDIH)=19.962 E(NCS )=0.000 E(NOE )=85.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6119.274 E(kin)=8654.396 temperature=490.936 | | Etotal =-14773.669 grad(E)=34.165 E(BOND)=3172.238 E(ANGL)=2335.902 | | E(DIHE)=1886.453 E(IMPR)=144.176 E(VDW )=1932.520 E(ELEC)=-24355.752 | | E(HARM)=0.000 E(CDIH)=21.113 E(NCS )=0.000 E(NOE )=89.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=433.587 E(kin)=135.062 temperature=7.662 | | Etotal =474.489 grad(E)=0.570 E(BOND)=118.268 E(ANGL)=88.375 | | E(DIHE)=25.817 E(IMPR)=9.637 E(VDW )=222.870 E(ELEC)=567.023 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4711.808 E(kin)=8725.995 temperature=494.997 | | Etotal =-13437.803 grad(E)=35.840 E(BOND)=3116.165 E(ANGL)=2685.773 | | E(DIHE)=1835.874 E(IMPR)=180.505 E(VDW )=744.493 E(ELEC)=-22109.085 | | E(HARM)=0.000 E(CDIH)=12.568 E(NCS )=0.000 E(NOE )=95.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5058.955 E(kin)=8733.223 temperature=495.407 | | Etotal =-13792.178 grad(E)=35.066 E(BOND)=3257.862 E(ANGL)=2521.104 | | E(DIHE)=1836.691 E(IMPR)=164.629 E(VDW )=1043.855 E(ELEC)=-22729.969 | | E(HARM)=0.000 E(CDIH)=19.897 E(NCS )=0.000 E(NOE )=93.753 | | 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)=194.697 E(kin)=75.227 temperature=4.267 | | Etotal =211.687 grad(E)=0.382 E(BOND)=106.566 E(ANGL)=68.639 | | E(DIHE)=7.542 E(IMPR)=12.543 E(VDW )=234.764 E(ELEC)=360.390 | | E(HARM)=0.000 E(CDIH)=5.567 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 100 steps ----------------------------- | E(kin)+E(total)=-5589.114 E(kin)=8693.809 temperature=493.171 | | Etotal =-14282.924 grad(E)=34.615 E(BOND)=3215.050 E(ANGL)=2428.503 | | E(DIHE)=1861.572 E(IMPR)=154.403 E(VDW )=1488.188 E(ELEC)=-23542.860 | | E(HARM)=0.000 E(CDIH)=20.505 E(NCS )=0.000 E(NOE )=91.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=627.711 E(kin)=116.206 temperature=6.592 | | Etotal =613.031 grad(E)=0.662 E(BOND)=120.436 E(ANGL)=121.802 | | E(DIHE)=31.317 E(IMPR)=15.156 E(VDW )=499.824 E(ELEC)=941.536 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=6.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4168.753 E(kin)=8750.966 temperature=496.414 | | Etotal =-12919.719 grad(E)=36.449 E(BOND)=3223.273 E(ANGL)=2756.941 | | E(DIHE)=1889.197 E(IMPR)=179.327 E(VDW )=709.281 E(ELEC)=-21788.980 | | E(HARM)=0.000 E(CDIH)=14.943 E(NCS )=0.000 E(NOE )=96.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4465.250 E(kin)=8749.161 temperature=496.311 | | Etotal =-13214.411 grad(E)=35.633 E(BOND)=3303.524 E(ANGL)=2641.694 | | E(DIHE)=1858.683 E(IMPR)=177.681 E(VDW )=677.674 E(ELEC)=-21978.621 | | E(HARM)=0.000 E(CDIH)=16.634 E(NCS )=0.000 E(NOE )=88.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.412 E(kin)=87.235 temperature=4.949 | | Etotal =179.975 grad(E)=0.484 E(BOND)=123.357 E(ANGL)=74.401 | | E(DIHE)=15.993 E(IMPR)=9.600 E(VDW )=27.246 E(ELEC)=135.160 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=6.024 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5214.493 E(kin)=8712.260 temperature=494.218 | | Etotal =-13926.753 grad(E)=34.954 E(BOND)=3244.541 E(ANGL)=2499.566 | | E(DIHE)=1860.609 E(IMPR)=162.162 E(VDW )=1218.016 E(ELEC)=-23021.447 | | E(HARM)=0.000 E(CDIH)=19.215 E(NCS )=0.000 E(NOE )=90.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=742.229 E(kin)=110.545 temperature=6.271 | | Etotal =717.670 grad(E)=0.775 E(BOND)=128.381 E(ANGL)=147.769 | | E(DIHE)=27.221 E(IMPR)=17.443 E(VDW )=559.269 E(ELEC)=1068.094 | | E(HARM)=0.000 E(CDIH)=5.832 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 787888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4140.214 E(kin)=8751.573 temperature=496.448 | | Etotal =-12891.787 grad(E)=36.304 E(BOND)=3298.413 E(ANGL)=2667.934 | | E(DIHE)=1863.438 E(IMPR)=192.363 E(VDW )=763.659 E(ELEC)=-21804.504 | | E(HARM)=0.000 E(CDIH)=18.084 E(NCS )=0.000 E(NOE )=108.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4166.349 E(kin)=8812.469 temperature=499.903 | | Etotal =-12978.818 grad(E)=35.895 E(BOND)=3343.283 E(ANGL)=2663.562 | | E(DIHE)=1860.380 E(IMPR)=183.111 E(VDW )=691.963 E(ELEC)=-21842.580 | | E(HARM)=0.000 E(CDIH)=22.110 E(NCS )=0.000 E(NOE )=99.353 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.826 E(kin)=77.485 temperature=4.395 | | Etotal =85.288 grad(E)=0.502 E(BOND)=100.408 E(ANGL)=55.380 | | E(DIHE)=15.956 E(IMPR)=11.388 E(VDW )=39.407 E(ELEC)=72.066 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=9.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4952.457 E(kin)=8737.312 temperature=495.639 | | Etotal =-13689.769 grad(E)=35.190 E(BOND)=3269.227 E(ANGL)=2540.565 | | E(DIHE)=1860.551 E(IMPR)=167.399 E(VDW )=1086.503 E(ELEC)=-22726.731 | | E(HARM)=0.000 E(CDIH)=19.939 E(NCS )=0.000 E(NOE )=92.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=787.053 E(kin)=112.022 temperature=6.355 | | Etotal =746.049 grad(E)=0.824 E(BOND)=129.266 E(ANGL)=148.950 | | E(DIHE)=24.887 E(IMPR)=18.518 E(VDW )=535.595 E(ELEC)=1057.115 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=8.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-4139.099 E(kin)=8929.791 temperature=506.558 | | Etotal =-13068.890 grad(E)=35.345 E(BOND)=3172.792 E(ANGL)=2615.904 | | E(DIHE)=1827.734 E(IMPR)=181.091 E(VDW )=598.121 E(ELEC)=-21601.440 | | E(HARM)=0.000 E(CDIH)=36.278 E(NCS )=0.000 E(NOE )=100.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4121.672 E(kin)=8815.649 temperature=500.083 | | Etotal =-12937.321 grad(E)=35.869 E(BOND)=3354.345 E(ANGL)=2647.930 | | E(DIHE)=1852.616 E(IMPR)=186.813 E(VDW )=639.026 E(ELEC)=-21736.431 | | E(HARM)=0.000 E(CDIH)=23.543 E(NCS )=0.000 E(NOE )=94.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.582 E(kin)=83.117 temperature=4.715 | | Etotal =87.521 grad(E)=0.497 E(BOND)=93.809 E(ANGL)=64.235 | | E(DIHE)=12.624 E(IMPR)=4.632 E(VDW )=33.885 E(ELEC)=101.707 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=10.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4786.300 E(kin)=8752.980 temperature=496.528 | | Etotal =-13539.280 grad(E)=35.325 E(BOND)=3286.250 E(ANGL)=2562.038 | | E(DIHE)=1858.964 E(IMPR)=171.282 E(VDW )=997.008 E(ELEC)=-22528.671 | | E(HARM)=0.000 E(CDIH)=20.660 E(NCS )=0.000 E(NOE )=93.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=778.562 E(kin)=111.367 temperature=6.317 | | Etotal =733.071 grad(E)=0.816 E(BOND)=127.621 E(ANGL)=142.893 | | E(DIHE)=23.183 E(IMPR)=18.410 E(VDW )=511.622 E(ELEC)=1026.145 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=8.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-4116.443 E(kin)=8862.089 temperature=502.717 | | Etotal =-12978.531 grad(E)=35.359 E(BOND)=3312.393 E(ANGL)=2571.439 | | E(DIHE)=1828.934 E(IMPR)=157.854 E(VDW )=549.835 E(ELEC)=-21511.947 | | E(HARM)=0.000 E(CDIH)=15.430 E(NCS )=0.000 E(NOE )=97.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4090.430 E(kin)=8810.352 temperature=499.783 | | Etotal =-12900.783 grad(E)=35.878 E(BOND)=3345.314 E(ANGL)=2666.158 | | E(DIHE)=1839.326 E(IMPR)=177.204 E(VDW )=591.150 E(ELEC)=-21648.415 | | E(HARM)=0.000 E(CDIH)=22.569 E(NCS )=0.000 E(NOE )=105.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.600 E(kin)=69.712 temperature=3.955 | | Etotal =75.785 grad(E)=0.397 E(BOND)=97.964 E(ANGL)=49.742 | | E(DIHE)=10.220 E(IMPR)=9.912 E(VDW )=19.234 E(ELEC)=90.025 | | E(HARM)=0.000 E(CDIH)=7.424 E(NCS )=0.000 E(NOE )=6.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4670.322 E(kin)=8762.542 temperature=497.070 | | Etotal =-13432.864 grad(E)=35.418 E(BOND)=3296.094 E(ANGL)=2579.391 | | E(DIHE)=1855.691 E(IMPR)=172.269 E(VDW )=929.365 E(ELEC)=-22381.961 | | E(HARM)=0.000 E(CDIH)=20.978 E(NCS )=0.000 E(NOE )=95.309 | | 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 300 steps ----------------------- | E(kin)+E(total)=756.744 E(kin)=107.716 temperature=6.110 | | Etotal =710.919 grad(E)=0.790 E(BOND)=125.126 E(ANGL)=137.599 | | E(DIHE)=22.778 E(IMPR)=17.426 E(VDW )=490.989 E(ELEC)=993.200 | | E(HARM)=0.000 E(CDIH)=6.233 E(NCS )=0.000 E(NOE )=9.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3887.700 E(kin)=8787.026 temperature=498.459 | | Etotal =-12674.726 grad(E)=36.088 E(BOND)=3379.160 E(ANGL)=2621.940 | | E(DIHE)=1838.984 E(IMPR)=170.585 E(VDW )=591.905 E(ELEC)=-21418.671 | | E(HARM)=0.000 E(CDIH)=46.239 E(NCS )=0.000 E(NOE )=95.132 | | 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)=-3977.622 E(kin)=8785.468 temperature=498.371 | | Etotal =-12763.090 grad(E)=35.993 E(BOND)=3358.401 E(ANGL)=2663.095 | | E(DIHE)=1840.133 E(IMPR)=169.235 E(VDW )=571.754 E(ELEC)=-21488.449 | | E(HARM)=0.000 E(CDIH)=25.608 E(NCS )=0.000 E(NOE )=97.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.020 E(kin)=50.139 temperature=2.844 | | Etotal =84.225 grad(E)=0.377 E(BOND)=93.345 E(ANGL)=45.250 | | E(DIHE)=11.018 E(IMPR)=5.399 E(VDW )=34.048 E(ELEC)=116.058 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=7.337 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4571.365 E(kin)=8765.817 temperature=497.256 | | Etotal =-13337.182 grad(E)=35.500 E(BOND)=3304.995 E(ANGL)=2591.349 | | E(DIHE)=1853.469 E(IMPR)=171.836 E(VDW )=878.277 E(ELEC)=-22254.317 | | E(HARM)=0.000 E(CDIH)=21.639 E(NCS )=0.000 E(NOE )=95.570 | | 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 350 steps ----------------------- | E(kin)+E(total)=741.927 E(kin)=101.827 temperature=5.776 | | Etotal =699.392 grad(E)=0.772 E(BOND)=123.045 E(ANGL)=131.830 | | E(DIHE)=22.175 E(IMPR)=16.297 E(VDW )=471.653 E(ELEC)=972.218 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=9.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3899.678 E(kin)=8782.018 temperature=498.175 | | Etotal =-12681.696 grad(E)=36.162 E(BOND)=3490.300 E(ANGL)=2681.735 | | E(DIHE)=1836.257 E(IMPR)=175.858 E(VDW )=690.933 E(ELEC)=-21670.583 | | E(HARM)=0.000 E(CDIH)=21.644 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3859.950 E(kin)=8815.362 temperature=500.067 | | Etotal =-12675.312 grad(E)=36.199 E(BOND)=3398.378 E(ANGL)=2680.785 | | E(DIHE)=1836.228 E(IMPR)=172.605 E(VDW )=649.332 E(ELEC)=-21534.800 | | E(HARM)=0.000 E(CDIH)=24.560 E(NCS )=0.000 E(NOE )=97.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.632 E(kin)=46.252 temperature=2.624 | | Etotal =50.704 grad(E)=0.254 E(BOND)=99.033 E(ANGL)=48.333 | | E(DIHE)=5.608 E(IMPR)=6.405 E(VDW )=52.952 E(ELEC)=101.884 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=6.357 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-4482.438 E(kin)=8772.010 temperature=497.608 | | Etotal =-13254.448 grad(E)=35.587 E(BOND)=3316.668 E(ANGL)=2602.529 | | E(DIHE)=1851.314 E(IMPR)=171.932 E(VDW )=849.659 E(ELEC)=-22164.377 | | E(HARM)=0.000 E(CDIH)=22.004 E(NCS )=0.000 E(NOE )=95.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=732.846 E(kin)=98.023 temperature=5.561 | | Etotal =690.102 grad(E)=0.763 E(BOND)=124.206 E(ANGL)=127.960 | | E(DIHE)=21.603 E(IMPR)=15.414 E(VDW )=448.032 E(ELEC)=940.733 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=9.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 755282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3889.456 E(kin)=8784.718 temperature=498.328 | | Etotal =-12674.174 grad(E)=35.861 E(BOND)=3419.370 E(ANGL)=2723.703 | | E(DIHE)=1831.003 E(IMPR)=181.662 E(VDW )=690.075 E(ELEC)=-21657.604 | | E(HARM)=0.000 E(CDIH)=18.343 E(NCS )=0.000 E(NOE )=119.274 | | 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)=-3922.892 E(kin)=8812.368 temperature=499.897 | | Etotal =-12735.260 grad(E)=36.124 E(BOND)=3371.020 E(ANGL)=2675.384 | | E(DIHE)=1827.628 E(IMPR)=178.000 E(VDW )=652.501 E(ELEC)=-21563.476 | | E(HARM)=0.000 E(CDIH)=20.771 E(NCS )=0.000 E(NOE )=102.911 | | 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)=30.386 E(kin)=51.530 temperature=2.923 | | Etotal =59.078 grad(E)=0.263 E(BOND)=91.517 E(ANGL)=41.538 | | E(DIHE)=7.381 E(IMPR)=8.918 E(VDW )=25.230 E(ELEC)=77.826 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=9.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4420.266 E(kin)=8776.494 temperature=497.862 | | Etotal =-13196.760 grad(E)=35.647 E(BOND)=3322.707 E(ANGL)=2610.624 | | E(DIHE)=1848.682 E(IMPR)=172.606 E(VDW )=827.753 E(ELEC)=-22097.610 | | E(HARM)=0.000 E(CDIH)=21.867 E(NCS )=0.000 E(NOE )=96.611 | | 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 450 steps ----------------------- | E(kin)+E(total)=713.032 E(kin)=94.851 temperature=5.381 | | Etotal =671.071 grad(E)=0.745 E(BOND)=122.211 E(ANGL)=123.573 | | E(DIHE)=21.824 E(IMPR)=14.955 E(VDW )=427.012 E(ELEC)=907.184 | | E(HARM)=0.000 E(CDIH)=6.842 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 752167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3842.884 E(kin)=8860.312 temperature=502.617 | | Etotal =-12703.195 grad(E)=35.950 E(BOND)=3489.571 E(ANGL)=2616.914 | | E(DIHE)=1822.708 E(IMPR)=177.966 E(VDW )=635.026 E(ELEC)=-21559.728 | | E(HARM)=0.000 E(CDIH)=20.632 E(NCS )=0.000 E(NOE )=93.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3873.857 E(kin)=8811.820 temperature=499.866 | | Etotal =-12685.677 grad(E)=36.103 E(BOND)=3366.886 E(ANGL)=2659.923 | | E(DIHE)=1837.479 E(IMPR)=175.195 E(VDW )=661.467 E(ELEC)=-21508.315 | | E(HARM)=0.000 E(CDIH)=21.517 E(NCS )=0.000 E(NOE )=100.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.790 E(kin)=64.425 temperature=3.655 | | Etotal =77.969 grad(E)=0.230 E(BOND)=94.653 E(ANGL)=37.051 | | E(DIHE)=7.092 E(IMPR)=6.079 E(VDW )=23.712 E(ELEC)=106.326 | | E(HARM)=0.000 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=9.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4365.625 E(kin)=8780.027 temperature=498.062 | | Etotal =-13145.652 grad(E)=35.692 E(BOND)=3327.125 E(ANGL)=2615.554 | | E(DIHE)=1847.561 E(IMPR)=172.865 E(VDW )=811.124 E(ELEC)=-22038.681 | | E(HARM)=0.000 E(CDIH)=21.832 E(NCS )=0.000 E(NOE )=96.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=696.212 E(kin)=92.868 temperature=5.268 | | Etotal =655.300 grad(E)=0.723 E(BOND)=120.472 E(ANGL)=118.740 | | E(DIHE)=21.095 E(IMPR)=14.338 E(VDW )=408.228 E(ELEC)=879.244 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=9.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3756.465 E(kin)=8912.540 temperature=505.579 | | Etotal =-12669.005 grad(E)=35.734 E(BOND)=3376.854 E(ANGL)=2634.569 | | E(DIHE)=1831.592 E(IMPR)=189.980 E(VDW )=585.521 E(ELEC)=-21409.826 | | E(HARM)=0.000 E(CDIH)=15.541 E(NCS )=0.000 E(NOE )=106.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3780.143 E(kin)=8804.653 temperature=499.459 | | Etotal =-12584.796 grad(E)=36.108 E(BOND)=3366.523 E(ANGL)=2674.000 | | E(DIHE)=1823.555 E(IMPR)=186.738 E(VDW )=622.921 E(ELEC)=-21368.687 | | E(HARM)=0.000 E(CDIH)=23.653 E(NCS )=0.000 E(NOE )=86.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.137 E(kin)=61.936 temperature=3.513 | | Etotal =72.314 grad(E)=0.274 E(BOND)=87.124 E(ANGL)=46.134 | | E(DIHE)=7.382 E(IMPR)=4.960 E(VDW )=37.705 E(ELEC)=91.228 | | E(HARM)=0.000 E(CDIH)=8.975 E(NCS )=0.000 E(NOE )=8.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4312.399 E(kin)=8782.266 temperature=498.189 | | Etotal =-13094.665 grad(E)=35.730 E(BOND)=3330.707 E(ANGL)=2620.867 | | E(DIHE)=1845.379 E(IMPR)=174.126 E(VDW )=794.015 E(ELEC)=-21977.772 | | E(HARM)=0.000 E(CDIH)=21.998 E(NCS )=0.000 E(NOE )=96.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=684.992 E(kin)=90.770 temperature=5.149 | | Etotal =645.641 grad(E)=0.705 E(BOND)=118.374 E(ANGL)=115.297 | | E(DIHE)=21.380 E(IMPR)=14.319 E(VDW )=393.137 E(ELEC)=860.608 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=9.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3698.313 E(kin)=8807.151 temperature=499.601 | | Etotal =-12505.464 grad(E)=36.364 E(BOND)=3453.909 E(ANGL)=2729.309 | | E(DIHE)=1806.345 E(IMPR)=187.897 E(VDW )=732.344 E(ELEC)=-21542.123 | | E(HARM)=0.000 E(CDIH)=25.691 E(NCS )=0.000 E(NOE )=101.165 | | 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)=-3739.511 E(kin)=8805.747 temperature=499.521 | | Etotal =-12545.258 grad(E)=36.057 E(BOND)=3369.479 E(ANGL)=2690.983 | | E(DIHE)=1828.020 E(IMPR)=188.986 E(VDW )=614.156 E(ELEC)=-21358.749 | | E(HARM)=0.000 E(CDIH)=22.702 E(NCS )=0.000 E(NOE )=99.166 | | 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)=20.388 E(kin)=55.241 temperature=3.134 | | Etotal =59.575 grad(E)=0.362 E(BOND)=76.590 E(ANGL)=53.964 | | E(DIHE)=16.367 E(IMPR)=5.135 E(VDW )=48.847 E(ELEC)=96.046 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=8.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-4264.659 E(kin)=8784.222 temperature=498.300 | | Etotal =-13048.881 grad(E)=35.757 E(BOND)=3333.938 E(ANGL)=2626.710 | | E(DIHE)=1843.932 E(IMPR)=175.364 E(VDW )=779.027 E(ELEC)=-21926.187 | | E(HARM)=0.000 E(CDIH)=22.056 E(NCS )=0.000 E(NOE )=96.278 | | 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 600 steps ----------------------- | E(kin)+E(total)=674.699 E(kin)=88.595 temperature=5.026 | | Etotal =636.764 grad(E)=0.689 E(BOND)=115.967 E(ANGL)=113.154 | | E(DIHE)=21.549 E(IMPR)=14.388 E(VDW )=379.930 E(ELEC)=842.001 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=9.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3782.879 E(kin)=8802.335 temperature=499.328 | | Etotal =-12585.214 grad(E)=36.318 E(BOND)=3505.460 E(ANGL)=2626.611 | | E(DIHE)=1839.832 E(IMPR)=183.307 E(VDW )=670.135 E(ELEC)=-21533.359 | | E(HARM)=0.000 E(CDIH)=26.624 E(NCS )=0.000 E(NOE )=96.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3747.177 E(kin)=8825.710 temperature=500.654 | | Etotal =-12572.887 grad(E)=36.091 E(BOND)=3373.315 E(ANGL)=2697.910 | | E(DIHE)=1832.569 E(IMPR)=195.377 E(VDW )=675.056 E(ELEC)=-21461.534 | | E(HARM)=0.000 E(CDIH)=20.357 E(NCS )=0.000 E(NOE )=94.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.102 E(kin)=52.814 temperature=2.996 | | Etotal =53.036 grad(E)=0.243 E(BOND)=101.601 E(ANGL)=50.144 | | E(DIHE)=13.025 E(IMPR)=6.644 E(VDW )=24.122 E(ELEC)=67.778 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=9.796 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4224.852 E(kin)=8787.414 temperature=498.481 | | Etotal =-13012.266 grad(E)=35.783 E(BOND)=3336.967 E(ANGL)=2632.187 | | E(DIHE)=1843.058 E(IMPR)=176.904 E(VDW )=771.029 E(ELEC)=-21890.445 | | E(HARM)=0.000 E(CDIH)=21.926 E(NCS )=0.000 E(NOE )=96.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=662.760 E(kin)=87.075 temperature=4.939 | | Etotal =624.966 grad(E)=0.671 E(BOND)=115.404 E(ANGL)=111.231 | | E(DIHE)=21.234 E(IMPR)=14.931 E(VDW )=366.136 E(ELEC)=818.605 | | E(HARM)=0.000 E(CDIH)=6.907 E(NCS )=0.000 E(NOE )=9.901 | | 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 749731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3796.435 E(kin)=8860.177 temperature=502.609 | | Etotal =-12656.612 grad(E)=35.857 E(BOND)=3427.716 E(ANGL)=2630.205 | | E(DIHE)=1809.280 E(IMPR)=178.322 E(VDW )=569.767 E(ELEC)=-21367.461 | | E(HARM)=0.000 E(CDIH)=13.025 E(NCS )=0.000 E(NOE )=82.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3744.507 E(kin)=8816.159 temperature=500.112 | | Etotal =-12560.666 grad(E)=36.107 E(BOND)=3359.216 E(ANGL)=2644.348 | | E(DIHE)=1810.062 E(IMPR)=181.225 E(VDW )=640.566 E(ELEC)=-21308.311 | | E(HARM)=0.000 E(CDIH)=21.711 E(NCS )=0.000 E(NOE )=90.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.066 E(kin)=53.468 temperature=3.033 | | Etotal =56.188 grad(E)=0.207 E(BOND)=86.274 E(ANGL)=40.857 | | E(DIHE)=14.533 E(IMPR)=9.806 E(VDW )=45.311 E(ELEC)=76.722 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=6.301 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4190.542 E(kin)=8789.467 temperature=498.598 | | Etotal =-12980.009 grad(E)=35.806 E(BOND)=3338.556 E(ANGL)=2633.056 | | E(DIHE)=1840.701 E(IMPR)=177.212 E(VDW )=761.710 E(ELEC)=-21848.864 | | E(HARM)=0.000 E(CDIH)=21.910 E(NCS )=0.000 E(NOE )=95.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=650.557 E(kin)=85.437 temperature=4.847 | | Etotal =613.544 grad(E)=0.654 E(BOND)=113.716 E(ANGL)=107.785 | | E(DIHE)=22.494 E(IMPR)=14.667 E(VDW )=354.621 E(ELEC)=803.209 | | E(HARM)=0.000 E(CDIH)=6.776 E(NCS )=0.000 E(NOE )=9.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3728.879 E(kin)=8703.871 temperature=493.742 | | Etotal =-12432.751 grad(E)=36.632 E(BOND)=3504.959 E(ANGL)=2740.860 | | E(DIHE)=1818.177 E(IMPR)=179.647 E(VDW )=516.652 E(ELEC)=-21302.065 | | E(HARM)=0.000 E(CDIH)=17.965 E(NCS )=0.000 E(NOE )=91.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3770.291 E(kin)=8804.236 temperature=499.436 | | Etotal =-12574.527 grad(E)=36.062 E(BOND)=3358.963 E(ANGL)=2660.701 | | E(DIHE)=1807.703 E(IMPR)=180.201 E(VDW )=615.311 E(ELEC)=-21320.849 | | E(HARM)=0.000 E(CDIH)=20.801 E(NCS )=0.000 E(NOE )=102.643 | | 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)=23.398 E(kin)=59.113 temperature=3.353 | | Etotal =63.100 grad(E)=0.322 E(BOND)=89.596 E(ANGL)=55.211 | | E(DIHE)=10.778 E(IMPR)=4.309 E(VDW )=54.650 E(ELEC)=73.951 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=8.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-4162.525 E(kin)=8790.452 temperature=498.654 | | Etotal =-12952.977 grad(E)=35.823 E(BOND)=3339.916 E(ANGL)=2634.899 | | E(DIHE)=1838.502 E(IMPR)=177.412 E(VDW )=751.950 E(ELEC)=-21813.663 | | E(HARM)=0.000 E(CDIH)=21.836 E(NCS )=0.000 E(NOE )=96.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=637.209 E(kin)=84.020 temperature=4.766 | | Etotal =601.528 grad(E)=0.641 E(BOND)=112.384 E(ANGL)=105.327 | | E(DIHE)=23.404 E(IMPR)=14.232 E(VDW )=344.826 E(ELEC)=787.304 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=9.872 | | 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 751898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3863.084 E(kin)=8751.141 temperature=496.424 | | Etotal =-12614.225 grad(E)=36.277 E(BOND)=3423.029 E(ANGL)=2713.597 | | E(DIHE)=1805.113 E(IMPR)=172.821 E(VDW )=630.161 E(ELEC)=-21486.019 | | E(HARM)=0.000 E(CDIH)=25.780 E(NCS )=0.000 E(NOE )=101.294 | | 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)=-3823.430 E(kin)=8831.561 temperature=500.986 | | Etotal =-12654.991 grad(E)=35.983 E(BOND)=3330.773 E(ANGL)=2664.089 | | E(DIHE)=1824.572 E(IMPR)=176.223 E(VDW )=560.856 E(ELEC)=-21337.293 | | E(HARM)=0.000 E(CDIH)=22.052 E(NCS )=0.000 E(NOE )=103.737 | | 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)=42.862 E(kin)=54.236 temperature=3.077 | | Etotal =59.958 grad(E)=0.351 E(BOND)=90.403 E(ANGL)=63.083 | | E(DIHE)=12.989 E(IMPR)=2.677 E(VDW )=68.137 E(ELEC)=111.652 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=10.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4141.332 E(kin)=8793.021 temperature=498.799 | | Etotal =-12934.353 grad(E)=35.833 E(BOND)=3339.345 E(ANGL)=2636.723 | | E(DIHE)=1837.631 E(IMPR)=177.337 E(VDW )=740.007 E(ELEC)=-21783.890 | | E(HARM)=0.000 E(CDIH)=21.850 E(NCS )=0.000 E(NOE )=96.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=622.503 E(kin)=83.073 temperature=4.712 | | Etotal =587.068 grad(E)=0.628 E(BOND)=111.160 E(ANGL)=103.436 | | E(DIHE)=23.139 E(IMPR)=13.800 E(VDW )=337.495 E(ELEC)=771.481 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=10.092 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3826.500 E(kin)=8778.884 temperature=497.997 | | Etotal =-12605.384 grad(E)=36.099 E(BOND)=3376.354 E(ANGL)=2749.763 | | E(DIHE)=1824.476 E(IMPR)=186.754 E(VDW )=733.356 E(ELEC)=-21617.762 | | E(HARM)=0.000 E(CDIH)=26.349 E(NCS )=0.000 E(NOE )=115.326 | | 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)=-3853.108 E(kin)=8809.894 temperature=499.757 | | Etotal =-12663.002 grad(E)=35.972 E(BOND)=3332.704 E(ANGL)=2691.877 | | E(DIHE)=1814.998 E(IMPR)=182.084 E(VDW )=726.102 E(ELEC)=-21530.137 | | E(HARM)=0.000 E(CDIH)=24.346 E(NCS )=0.000 E(NOE )=95.024 | | 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)=27.092 E(kin)=70.589 temperature=4.004 | | Etotal =76.642 grad(E)=0.483 E(BOND)=83.637 E(ANGL)=56.949 | | E(DIHE)=8.548 E(IMPR)=6.975 E(VDW )=40.245 E(ELEC)=86.847 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=9.396 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-4124.377 E(kin)=8794.013 temperature=498.856 | | Etotal =-12918.391 grad(E)=35.841 E(BOND)=3338.954 E(ANGL)=2639.967 | | E(DIHE)=1836.300 E(IMPR)=177.617 E(VDW )=739.189 E(ELEC)=-21768.963 | | E(HARM)=0.000 E(CDIH)=21.997 E(NCS )=0.000 E(NOE )=96.549 | | 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 850 steps ----------------------- | E(kin)+E(total)=607.748 E(kin)=82.486 temperature=4.679 | | Etotal =573.409 grad(E)=0.621 E(BOND)=109.743 E(ANGL)=102.122 | | E(DIHE)=23.164 E(IMPR)=13.540 E(VDW )=327.580 E(ELEC)=751.120 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=10.059 | | 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 757456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3814.426 E(kin)=8887.233 temperature=504.144 | | Etotal =-12701.659 grad(E)=35.632 E(BOND)=3325.259 E(ANGL)=2578.977 | | E(DIHE)=1835.834 E(IMPR)=179.183 E(VDW )=731.819 E(ELEC)=-21471.449 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=101.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3839.257 E(kin)=8815.021 temperature=500.047 | | Etotal =-12654.278 grad(E)=35.997 E(BOND)=3340.127 E(ANGL)=2682.497 | | E(DIHE)=1835.166 E(IMPR)=181.730 E(VDW )=718.920 E(ELEC)=-21528.529 | | E(HARM)=0.000 E(CDIH)=21.538 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.734 E(kin)=64.228 temperature=3.643 | | Etotal =68.287 grad(E)=0.462 E(BOND)=86.324 E(ANGL)=57.141 | | E(DIHE)=8.958 E(IMPR)=7.898 E(VDW )=30.392 E(ELEC)=70.629 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=11.306 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-4108.537 E(kin)=8795.181 temperature=498.922 | | Etotal =-12903.718 grad(E)=35.850 E(BOND)=3339.019 E(ANGL)=2642.330 | | E(DIHE)=1836.237 E(IMPR)=177.845 E(VDW )=738.063 E(ELEC)=-21755.605 | | E(HARM)=0.000 E(CDIH)=21.971 E(NCS )=0.000 E(NOE )=96.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=594.238 E(kin)=81.721 temperature=4.636 | | Etotal =560.759 grad(E)=0.614 E(BOND)=108.575 E(ANGL)=100.627 | | E(DIHE)=22.612 E(IMPR)=13.323 E(VDW )=318.465 E(ELEC)=732.221 | | E(HARM)=0.000 E(CDIH)=6.525 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 759489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3929.237 E(kin)=8820.580 temperature=500.363 | | Etotal =-12749.817 grad(E)=35.688 E(BOND)=3330.752 E(ANGL)=2675.935 | | E(DIHE)=1810.714 E(IMPR)=184.189 E(VDW )=700.490 E(ELEC)=-21588.639 | | E(HARM)=0.000 E(CDIH)=32.820 E(NCS )=0.000 E(NOE )=103.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3861.176 E(kin)=8826.501 temperature=500.699 | | Etotal =-12687.677 grad(E)=35.970 E(BOND)=3339.818 E(ANGL)=2668.046 | | E(DIHE)=1826.448 E(IMPR)=175.591 E(VDW )=664.118 E(ELEC)=-21476.940 | | E(HARM)=0.000 E(CDIH)=17.865 E(NCS )=0.000 E(NOE )=97.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.630 E(kin)=63.968 temperature=3.629 | | Etotal =72.989 grad(E)=0.402 E(BOND)=73.672 E(ANGL)=47.959 | | E(DIHE)=7.396 E(IMPR)=5.065 E(VDW )=45.558 E(ELEC)=74.418 | | E(HARM)=0.000 E(CDIH)=5.265 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-4095.518 E(kin)=8796.829 temperature=499.015 | | Etotal =-12892.347 grad(E)=35.856 E(BOND)=3339.061 E(ANGL)=2643.684 | | E(DIHE)=1835.721 E(IMPR)=177.726 E(VDW )=734.171 E(ELEC)=-21740.939 | | E(HARM)=0.000 E(CDIH)=21.755 E(NCS )=0.000 E(NOE )=96.472 | | 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 950 steps ----------------------- | E(kin)+E(total)=581.063 E(kin)=81.186 temperature=4.605 | | Etotal =548.186 grad(E)=0.605 E(BOND)=107.023 E(ANGL)=98.727 | | E(DIHE)=22.182 E(IMPR)=13.030 E(VDW )=310.587 E(ELEC)=715.607 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=10.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3774.746 E(kin)=8848.529 temperature=501.948 | | Etotal =-12623.275 grad(E)=35.821 E(BOND)=3252.514 E(ANGL)=2619.502 | | E(DIHE)=1849.980 E(IMPR)=179.674 E(VDW )=713.642 E(ELEC)=-21363.901 | | E(HARM)=0.000 E(CDIH)=35.118 E(NCS )=0.000 E(NOE )=90.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3846.054 E(kin)=8796.348 temperature=498.988 | | Etotal =-12642.402 grad(E)=36.015 E(BOND)=3337.875 E(ANGL)=2680.426 | | E(DIHE)=1839.458 E(IMPR)=181.432 E(VDW )=749.168 E(ELEC)=-21550.146 | | E(HARM)=0.000 E(CDIH)=25.392 E(NCS )=0.000 E(NOE )=93.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.509 E(kin)=68.835 temperature=3.905 | | Etotal =86.607 grad(E)=0.365 E(BOND)=86.346 E(ANGL)=45.994 | | E(DIHE)=14.241 E(IMPR)=4.011 E(VDW )=48.311 E(ELEC)=96.151 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=7.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-4083.045 E(kin)=8796.805 temperature=499.014 | | Etotal =-12879.850 grad(E)=35.864 E(BOND)=3339.002 E(ANGL)=2645.521 | | E(DIHE)=1835.908 E(IMPR)=177.912 E(VDW )=734.921 E(ELEC)=-21731.399 | | E(HARM)=0.000 E(CDIH)=21.937 E(NCS )=0.000 E(NOE )=96.348 | | 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 1000 steps ----------------------- | E(kin)+E(total)=569.099 E(kin)=80.613 temperature=4.573 | | Etotal =537.424 grad(E)=0.597 E(BOND)=106.085 E(ANGL)=97.106 | | E(DIHE)=21.869 E(IMPR)=12.757 E(VDW )=302.933 E(ELEC)=699.056 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=10.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3651.165 E(kin)=8877.596 temperature=503.597 | | Etotal =-12528.761 grad(E)=35.627 E(BOND)=3212.417 E(ANGL)=2719.176 | | E(DIHE)=1822.680 E(IMPR)=199.014 E(VDW )=665.062 E(ELEC)=-21262.663 | | E(HARM)=0.000 E(CDIH)=22.397 E(NCS )=0.000 E(NOE )=93.156 | | 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)=-3739.534 E(kin)=8798.939 temperature=499.135 | | Etotal =-12538.473 grad(E)=36.082 E(BOND)=3336.532 E(ANGL)=2698.630 | | E(DIHE)=1821.532 E(IMPR)=186.315 E(VDW )=671.641 E(ELEC)=-21364.081 | | E(HARM)=0.000 E(CDIH)=23.769 E(NCS )=0.000 E(NOE )=87.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.689 E(kin)=66.222 temperature=3.757 | | Etotal =83.855 grad(E)=0.389 E(BOND)=87.728 E(ANGL)=49.947 | | E(DIHE)=11.947 E(IMPR)=9.770 E(VDW )=32.984 E(ELEC)=65.433 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=6.000 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-4066.688 E(kin)=8796.907 temperature=499.020 | | Etotal =-12863.594 grad(E)=35.875 E(BOND)=3338.884 E(ANGL)=2648.050 | | E(DIHE)=1835.224 E(IMPR)=178.312 E(VDW )=731.908 E(ELEC)=-21713.908 | | E(HARM)=0.000 E(CDIH)=22.024 E(NCS )=0.000 E(NOE )=95.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=560.266 E(kin)=79.988 temperature=4.537 | | Etotal =529.803 grad(E)=0.590 E(BOND)=105.285 E(ANGL)=96.058 | | E(DIHE)=21.717 E(IMPR)=12.757 E(VDW )=296.027 E(ELEC)=686.827 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=10.062 | | 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 762574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3672.203 E(kin)=8808.760 temperature=499.692 | | Etotal =-12480.963 grad(E)=36.066 E(BOND)=3257.875 E(ANGL)=2706.601 | | E(DIHE)=1834.473 E(IMPR)=190.909 E(VDW )=668.002 E(ELEC)=-21264.208 | | E(HARM)=0.000 E(CDIH)=23.438 E(NCS )=0.000 E(NOE )=101.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3711.075 E(kin)=8816.604 temperature=500.137 | | Etotal =-12527.679 grad(E)=36.076 E(BOND)=3329.223 E(ANGL)=2682.597 | | E(DIHE)=1818.119 E(IMPR)=189.880 E(VDW )=657.438 E(ELEC)=-21321.402 | | E(HARM)=0.000 E(CDIH)=22.792 E(NCS )=0.000 E(NOE )=93.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.748 E(kin)=64.825 temperature=3.677 | | Etotal =69.513 grad(E)=0.418 E(BOND)=73.018 E(ANGL)=61.824 | | E(DIHE)=5.284 E(IMPR)=4.079 E(VDW )=18.908 E(ELEC)=48.603 | | E(HARM)=0.000 E(CDIH)=7.524 E(NCS )=0.000 E(NOE )=6.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4050.523 E(kin)=8797.802 temperature=499.071 | | Etotal =-12848.325 grad(E)=35.884 E(BOND)=3338.445 E(ANGL)=2649.620 | | E(DIHE)=1834.446 E(IMPR)=178.838 E(VDW )=728.523 E(ELEC)=-21696.067 | | E(HARM)=0.000 E(CDIH)=22.059 E(NCS )=0.000 E(NOE )=95.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=552.412 E(kin)=79.468 temperature=4.508 | | Etotal =522.540 grad(E)=0.585 E(BOND)=104.055 E(ANGL)=95.044 | | E(DIHE)=21.544 E(IMPR)=12.724 E(VDW )=289.664 E(ELEC)=676.078 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=9.925 | | 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 762762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3831.962 E(kin)=8731.214 temperature=495.293 | | Etotal =-12563.176 grad(E)=36.131 E(BOND)=3205.230 E(ANGL)=2758.658 | | E(DIHE)=1825.262 E(IMPR)=182.336 E(VDW )=641.418 E(ELEC)=-21308.709 | | E(HARM)=0.000 E(CDIH)=35.471 E(NCS )=0.000 E(NOE )=97.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3817.235 E(kin)=8832.841 temperature=501.058 | | Etotal =-12650.077 grad(E)=35.930 E(BOND)=3312.521 E(ANGL)=2671.311 | | E(DIHE)=1823.552 E(IMPR)=182.964 E(VDW )=674.243 E(ELEC)=-21430.377 | | E(HARM)=0.000 E(CDIH)=24.848 E(NCS )=0.000 E(NOE )=90.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.428 E(kin)=70.974 temperature=4.026 | | Etotal =89.280 grad(E)=0.476 E(BOND)=70.872 E(ANGL)=62.654 | | E(DIHE)=6.907 E(IMPR)=5.920 E(VDW )=39.330 E(ELEC)=96.976 | | E(HARM)=0.000 E(CDIH)=5.703 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 1150 steps ----------------------------- | E(kin)+E(total)=-4040.380 E(kin)=8799.325 temperature=499.157 | | Etotal =-12839.706 grad(E)=35.886 E(BOND)=3337.318 E(ANGL)=2650.563 | | E(DIHE)=1833.973 E(IMPR)=179.017 E(VDW )=726.163 E(ELEC)=-21684.515 | | E(HARM)=0.000 E(CDIH)=22.180 E(NCS )=0.000 E(NOE )=95.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=542.601 E(kin)=79.439 temperature=4.506 | | Etotal =512.989 grad(E)=0.581 E(BOND)=102.971 E(ANGL)=93.972 | | E(DIHE)=21.237 E(IMPR)=12.534 E(VDW )=283.632 E(ELEC)=663.742 | | E(HARM)=0.000 E(CDIH)=6.630 E(NCS )=0.000 E(NOE )=9.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3788.286 E(kin)=8828.856 temperature=500.832 | | Etotal =-12617.142 grad(E)=36.335 E(BOND)=3227.252 E(ANGL)=2686.804 | | E(DIHE)=1816.042 E(IMPR)=192.959 E(VDW )=534.993 E(ELEC)=-21192.316 | | E(HARM)=0.000 E(CDIH)=19.219 E(NCS )=0.000 E(NOE )=97.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3774.369 E(kin)=8813.297 temperature=499.950 | | Etotal =-12587.666 grad(E)=35.930 E(BOND)=3310.912 E(ANGL)=2676.870 | | E(DIHE)=1821.289 E(IMPR)=183.187 E(VDW )=625.694 E(ELEC)=-21318.687 | | E(HARM)=0.000 E(CDIH)=21.813 E(NCS )=0.000 E(NOE )=91.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.963 E(kin)=52.117 temperature=2.956 | | Etotal =56.475 grad(E)=0.355 E(BOND)=78.266 E(ANGL)=47.673 | | E(DIHE)=10.284 E(IMPR)=8.856 E(VDW )=44.758 E(ELEC)=73.078 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=3.903 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-4029.297 E(kin)=8799.907 temperature=499.190 | | Etotal =-12829.204 grad(E)=35.888 E(BOND)=3336.218 E(ANGL)=2651.659 | | E(DIHE)=1833.444 E(IMPR)=179.191 E(VDW )=721.976 E(ELEC)=-21669.272 | | E(HARM)=0.000 E(CDIH)=22.165 E(NCS )=0.000 E(NOE )=95.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=533.852 E(kin)=78.541 temperature=4.455 | | Etotal =504.839 grad(E)=0.573 E(BOND)=102.197 E(ANGL)=92.656 | | E(DIHE)=21.048 E(IMPR)=12.430 E(VDW )=278.535 E(ELEC)=654.036 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=9.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3624.618 E(kin)=8761.673 temperature=497.021 | | Etotal =-12386.290 grad(E)=36.283 E(BOND)=3213.155 E(ANGL)=2870.551 | | E(DIHE)=1815.902 E(IMPR)=176.971 E(VDW )=643.389 E(ELEC)=-21212.553 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=93.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3722.150 E(kin)=8792.733 temperature=498.783 | | Etotal =-12514.883 grad(E)=35.960 E(BOND)=3308.768 E(ANGL)=2674.142 | | E(DIHE)=1828.072 E(IMPR)=179.774 E(VDW )=644.993 E(ELEC)=-21272.052 | | E(HARM)=0.000 E(CDIH)=22.738 E(NCS )=0.000 E(NOE )=98.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.998 E(kin)=61.362 temperature=3.481 | | Etotal =108.081 grad(E)=0.282 E(BOND)=83.584 E(ANGL)=62.814 | | E(DIHE)=5.885 E(IMPR)=5.174 E(VDW )=41.088 E(ELEC)=71.801 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=6.383 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-4017.011 E(kin)=8799.621 temperature=499.174 | | Etotal =-12816.631 grad(E)=35.891 E(BOND)=3335.120 E(ANGL)=2652.559 | | E(DIHE)=1833.229 E(IMPR)=179.214 E(VDW )=718.897 E(ELEC)=-21653.383 | | E(HARM)=0.000 E(CDIH)=22.188 E(NCS )=0.000 E(NOE )=95.545 | | 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 1250 steps ----------------------- | E(kin)+E(total)=526.825 E(kin)=77.939 temperature=4.421 | | Etotal =498.928 grad(E)=0.565 E(BOND)=101.661 E(ANGL)=91.755 | | E(DIHE)=20.683 E(IMPR)=12.224 E(VDW )=273.447 E(ELEC)=645.691 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=9.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3704.872 E(kin)=8849.416 temperature=501.999 | | Etotal =-12554.288 grad(E)=36.011 E(BOND)=3253.308 E(ANGL)=2726.804 | | E(DIHE)=1798.271 E(IMPR)=182.286 E(VDW )=578.947 E(ELEC)=-21207.146 | | E(HARM)=0.000 E(CDIH)=13.681 E(NCS )=0.000 E(NOE )=99.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3662.376 E(kin)=8826.102 temperature=500.676 | | Etotal =-12488.478 grad(E)=35.995 E(BOND)=3298.595 E(ANGL)=2665.975 | | E(DIHE)=1815.977 E(IMPR)=185.792 E(VDW )=660.098 E(ELEC)=-21228.547 | | E(HARM)=0.000 E(CDIH)=22.345 E(NCS )=0.000 E(NOE )=91.288 | | 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)=28.917 E(kin)=42.042 temperature=2.385 | | Etotal =49.636 grad(E)=0.174 E(BOND)=88.392 E(ANGL)=49.317 | | E(DIHE)=6.409 E(IMPR)=9.283 E(VDW )=36.789 E(ELEC)=64.164 | | E(HARM)=0.000 E(CDIH)=6.269 E(NCS )=0.000 E(NOE )=5.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-4003.371 E(kin)=8800.639 temperature=499.232 | | Etotal =-12804.010 grad(E)=35.895 E(BOND)=3333.715 E(ANGL)=2653.075 | | E(DIHE)=1832.566 E(IMPR)=179.467 E(VDW )=716.636 E(ELEC)=-21637.044 | | E(HARM)=0.000 E(CDIH)=22.194 E(NCS )=0.000 E(NOE )=95.382 | | 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 1300 steps ----------------------- | E(kin)+E(total)=521.107 E(kin)=77.037 temperature=4.370 | | Etotal =493.388 grad(E)=0.555 E(BOND)=101.426 E(ANGL)=90.528 | | E(DIHE)=20.590 E(IMPR)=12.189 E(VDW )=268.473 E(ELEC)=638.526 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=9.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3606.361 E(kin)=8776.383 temperature=497.856 | | Etotal =-12382.744 grad(E)=35.961 E(BOND)=3229.322 E(ANGL)=2741.287 | | E(DIHE)=1788.381 E(IMPR)=193.359 E(VDW )=649.351 E(ELEC)=-21100.228 | | E(HARM)=0.000 E(CDIH)=15.887 E(NCS )=0.000 E(NOE )=99.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3680.165 E(kin)=8800.583 temperature=499.228 | | Etotal =-12480.748 grad(E)=35.870 E(BOND)=3288.041 E(ANGL)=2692.903 | | E(DIHE)=1794.755 E(IMPR)=192.103 E(VDW )=607.753 E(ELEC)=-21181.330 | | E(HARM)=0.000 E(CDIH)=23.041 E(NCS )=0.000 E(NOE )=101.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.421 E(kin)=51.788 temperature=2.938 | | Etotal =81.739 grad(E)=0.194 E(BOND)=97.901 E(ANGL)=51.539 | | E(DIHE)=8.121 E(IMPR)=11.490 E(VDW )=18.819 E(ELEC)=74.554 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=9.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3991.400 E(kin)=8800.637 temperature=499.231 | | Etotal =-12792.037 grad(E)=35.894 E(BOND)=3332.024 E(ANGL)=2654.550 | | E(DIHE)=1831.165 E(IMPR)=179.935 E(VDW )=712.603 E(ELEC)=-21620.165 | | E(HARM)=0.000 E(CDIH)=22.225 E(NCS )=0.000 E(NOE )=95.626 | | 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 1350 steps ----------------------- | E(kin)+E(total)=515.141 E(kin)=76.251 temperature=4.325 | | Etotal =488.252 grad(E)=0.546 E(BOND)=101.664 E(ANGL)=89.704 | | E(DIHE)=21.486 E(IMPR)=12.396 E(VDW )=264.280 E(ELEC)=632.635 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=9.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3677.935 E(kin)=8774.649 temperature=497.757 | | Etotal =-12452.584 grad(E)=35.667 E(BOND)=3240.144 E(ANGL)=2624.763 | | E(DIHE)=1837.229 E(IMPR)=192.918 E(VDW )=710.230 E(ELEC)=-21166.576 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=89.614 | | 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)=-3627.137 E(kin)=8821.720 temperature=500.427 | | Etotal =-12448.857 grad(E)=35.839 E(BOND)=3275.848 E(ANGL)=2669.223 | | E(DIHE)=1823.390 E(IMPR)=194.126 E(VDW )=663.915 E(ELEC)=-21189.756 | | E(HARM)=0.000 E(CDIH)=19.209 E(NCS )=0.000 E(NOE )=95.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.093 E(kin)=45.786 temperature=2.597 | | Etotal =55.583 grad(E)=0.196 E(BOND)=86.745 E(ANGL)=47.939 | | E(DIHE)=13.095 E(IMPR)=4.708 E(VDW )=24.013 E(ELEC)=61.352 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=8.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3978.391 E(kin)=8801.390 temperature=499.274 | | Etotal =-12779.781 grad(E)=35.892 E(BOND)=3330.017 E(ANGL)=2655.074 | | E(DIHE)=1830.888 E(IMPR)=180.442 E(VDW )=710.864 E(ELEC)=-21604.793 | | E(HARM)=0.000 E(CDIH)=22.118 E(NCS )=0.000 E(NOE )=95.611 | | 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 1400 steps ----------------------- | E(kin)+E(total)=510.396 E(kin)=75.477 temperature=4.282 | | Etotal =483.779 grad(E)=0.538 E(BOND)=101.705 E(ANGL)=88.594 | | E(DIHE)=21.293 E(IMPR)=12.486 E(VDW )=259.715 E(ELEC)=626.457 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=9.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3573.745 E(kin)=8811.945 temperature=499.873 | | Etotal =-12385.690 grad(E)=35.916 E(BOND)=3334.803 E(ANGL)=2582.165 | | E(DIHE)=1839.676 E(IMPR)=192.869 E(VDW )=485.578 E(ELEC)=-20935.104 | | E(HARM)=0.000 E(CDIH)=21.017 E(NCS )=0.000 E(NOE )=93.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3578.581 E(kin)=8803.580 temperature=499.398 | | Etotal =-12382.161 grad(E)=35.925 E(BOND)=3277.018 E(ANGL)=2657.270 | | E(DIHE)=1855.210 E(IMPR)=195.032 E(VDW )=596.141 E(ELEC)=-21080.196 | | E(HARM)=0.000 E(CDIH)=21.575 E(NCS )=0.000 E(NOE )=95.790 | | 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)=34.234 E(kin)=44.666 temperature=2.534 | | Etotal =42.433 grad(E)=0.126 E(BOND)=86.845 E(ANGL)=39.585 | | E(DIHE)=14.382 E(IMPR)=3.835 E(VDW )=60.428 E(ELEC)=109.725 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=3.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3964.604 E(kin)=8801.465 temperature=499.278 | | Etotal =-12766.070 grad(E)=35.893 E(BOND)=3328.190 E(ANGL)=2655.149 | | E(DIHE)=1831.726 E(IMPR)=180.945 E(VDW )=706.908 E(ELEC)=-21586.704 | | E(HARM)=0.000 E(CDIH)=22.099 E(NCS )=0.000 E(NOE )=95.617 | | 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 1450 steps ----------------------- | E(kin)+E(total)=506.836 E(kin)=74.628 temperature=4.233 | | Etotal =480.935 grad(E)=0.529 E(BOND)=101.690 E(ANGL)=87.364 | | E(DIHE)=21.554 E(IMPR)=12.575 E(VDW )=256.300 E(ELEC)=623.292 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=9.466 | | 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 761361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3535.568 E(kin)=8796.907 temperature=499.020 | | Etotal =-12332.475 grad(E)=35.880 E(BOND)=3333.234 E(ANGL)=2669.889 | | E(DIHE)=1831.874 E(IMPR)=191.588 E(VDW )=461.860 E(ELEC)=-20932.720 | | E(HARM)=0.000 E(CDIH)=23.743 E(NCS )=0.000 E(NOE )=88.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3577.907 E(kin)=8808.046 temperature=499.652 | | Etotal =-12385.953 grad(E)=35.923 E(BOND)=3285.829 E(ANGL)=2624.983 | | E(DIHE)=1836.993 E(IMPR)=190.737 E(VDW )=464.044 E(ELEC)=-20900.585 | | E(HARM)=0.000 E(CDIH)=19.344 E(NCS )=0.000 E(NOE )=92.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.713 E(kin)=33.912 temperature=1.924 | | Etotal =39.460 grad(E)=0.110 E(BOND)=84.690 E(ANGL)=39.255 | | E(DIHE)=7.032 E(IMPR)=4.083 E(VDW )=26.570 E(ELEC)=83.429 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=9.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3951.714 E(kin)=8801.685 temperature=499.291 | | Etotal =-12753.399 grad(E)=35.894 E(BOND)=3326.778 E(ANGL)=2654.144 | | E(DIHE)=1831.902 E(IMPR)=181.271 E(VDW )=698.813 E(ELEC)=-21563.833 | | E(HARM)=0.000 E(CDIH)=22.007 E(NCS )=0.000 E(NOE )=95.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=503.141 E(kin)=73.644 temperature=4.178 | | Etotal =477.803 grad(E)=0.520 E(BOND)=101.454 E(ANGL)=86.364 | | E(DIHE)=21.252 E(IMPR)=12.510 E(VDW )=255.782 E(ELEC)=625.255 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=9.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3605.835 E(kin)=8729.199 temperature=495.179 | | Etotal =-12335.034 grad(E)=35.976 E(BOND)=3388.699 E(ANGL)=2689.898 | | E(DIHE)=1818.550 E(IMPR)=188.201 E(VDW )=656.846 E(ELEC)=-21194.608 | | E(HARM)=0.000 E(CDIH)=19.747 E(NCS )=0.000 E(NOE )=97.632 | | 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)=-3597.100 E(kin)=8822.233 temperature=500.457 | | Etotal =-12419.333 grad(E)=35.887 E(BOND)=3279.038 E(ANGL)=2677.864 | | E(DIHE)=1816.622 E(IMPR)=188.842 E(VDW )=566.647 E(ELEC)=-21065.593 | | E(HARM)=0.000 E(CDIH)=20.249 E(NCS )=0.000 E(NOE )=96.997 | | 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)=46.839 E(kin)=51.965 temperature=2.948 | | Etotal =62.988 grad(E)=0.256 E(BOND)=103.269 E(ANGL)=30.237 | | E(DIHE)=9.356 E(IMPR)=2.537 E(VDW )=77.747 E(ELEC)=105.763 | | E(HARM)=0.000 E(CDIH)=5.104 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3940.275 E(kin)=8802.348 temperature=499.328 | | Etotal =-12742.623 grad(E)=35.894 E(BOND)=3325.238 E(ANGL)=2654.909 | | E(DIHE)=1831.409 E(IMPR)=181.516 E(VDW )=694.549 E(ELEC)=-21547.761 | | E(HARM)=0.000 E(CDIH)=21.950 E(NCS )=0.000 E(NOE )=95.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=498.980 E(kin)=73.135 temperature=4.149 | | Etotal =473.860 grad(E)=0.514 E(BOND)=101.863 E(ANGL)=85.236 | | E(DIHE)=21.147 E(IMPR)=12.387 E(VDW )=253.089 E(ELEC)=621.646 | | E(HARM)=0.000 E(CDIH)=6.341 E(NCS )=0.000 E(NOE )=9.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3733.644 E(kin)=8827.838 temperature=500.774 | | Etotal =-12561.482 grad(E)=35.648 E(BOND)=3358.929 E(ANGL)=2604.133 | | E(DIHE)=1824.413 E(IMPR)=162.994 E(VDW )=636.058 E(ELEC)=-21245.958 | | E(HARM)=0.000 E(CDIH)=16.646 E(NCS )=0.000 E(NOE )=81.303 | | 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)=-3650.432 E(kin)=8832.899 temperature=501.062 | | Etotal =-12483.332 grad(E)=35.734 E(BOND)=3244.609 E(ANGL)=2630.616 | | E(DIHE)=1819.191 E(IMPR)=179.877 E(VDW )=601.000 E(ELEC)=-21073.889 | | E(HARM)=0.000 E(CDIH)=19.116 E(NCS )=0.000 E(NOE )=96.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.381 E(kin)=45.308 temperature=2.570 | | Etotal =64.626 grad(E)=0.302 E(BOND)=93.604 E(ANGL)=42.033 | | E(DIHE)=9.510 E(IMPR)=8.941 E(VDW )=43.539 E(ELEC)=100.816 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=8.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3931.218 E(kin)=8803.302 temperature=499.383 | | Etotal =-12734.520 grad(E)=35.889 E(BOND)=3322.718 E(ANGL)=2654.150 | | E(DIHE)=1831.027 E(IMPR)=181.464 E(VDW )=691.626 E(ELEC)=-21532.952 | | E(HARM)=0.000 E(CDIH)=21.862 E(NCS )=0.000 E(NOE )=95.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=493.753 E(kin)=72.622 temperature=4.120 | | Etotal =468.713 grad(E)=0.509 E(BOND)=102.579 E(ANGL)=84.328 | | E(DIHE)=20.989 E(IMPR)=12.298 E(VDW )=249.753 E(ELEC)=617.643 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=9.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3673.466 E(kin)=8844.876 temperature=501.741 | | Etotal =-12518.342 grad(E)=35.128 E(BOND)=3348.292 E(ANGL)=2564.567 | | E(DIHE)=1815.878 E(IMPR)=189.381 E(VDW )=537.030 E(ELEC)=-21107.446 | | E(HARM)=0.000 E(CDIH)=27.147 E(NCS )=0.000 E(NOE )=106.809 | | 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)=-3695.591 E(kin)=8804.882 temperature=499.472 | | Etotal =-12500.473 grad(E)=35.609 E(BOND)=3241.884 E(ANGL)=2647.976 | | E(DIHE)=1817.581 E(IMPR)=185.792 E(VDW )=540.882 E(ELEC)=-21043.489 | | E(HARM)=0.000 E(CDIH)=19.441 E(NCS )=0.000 E(NOE )=89.460 | | 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)=44.006 E(kin)=66.305 temperature=3.761 | | Etotal =77.929 grad(E)=0.418 E(BOND)=106.209 E(ANGL)=45.181 | | E(DIHE)=4.828 E(IMPR)=7.306 E(VDW )=24.674 E(ELEC)=88.061 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=13.473 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3924.077 E(kin)=8803.350 temperature=499.385 | | Etotal =-12727.428 grad(E)=35.880 E(BOND)=3320.269 E(ANGL)=2653.963 | | E(DIHE)=1830.620 E(IMPR)=181.596 E(VDW )=687.058 E(ELEC)=-21518.120 | | E(HARM)=0.000 E(CDIH)=21.788 E(NCS )=0.000 E(NOE )=95.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=487.949 E(kin)=72.439 temperature=4.109 | | Etotal =463.496 grad(E)=0.509 E(BOND)=103.622 E(ANGL)=83.419 | | E(DIHE)=20.814 E(IMPR)=12.199 E(VDW )=247.331 E(ELEC)=614.164 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=9.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3645.250 E(kin)=8831.977 temperature=501.009 | | Etotal =-12477.227 grad(E)=35.198 E(BOND)=3323.597 E(ANGL)=2573.806 | | E(DIHE)=1835.199 E(IMPR)=199.657 E(VDW )=586.929 E(ELEC)=-21107.943 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=93.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3644.602 E(kin)=8811.093 temperature=499.825 | | Etotal =-12455.695 grad(E)=35.635 E(BOND)=3239.774 E(ANGL)=2635.560 | | E(DIHE)=1822.687 E(IMPR)=192.933 E(VDW )=573.631 E(ELEC)=-21033.004 | | E(HARM)=0.000 E(CDIH)=19.908 E(NCS )=0.000 E(NOE )=92.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.784 E(kin)=50.475 temperature=2.863 | | Etotal =53.822 grad(E)=0.256 E(BOND)=105.057 E(ANGL)=48.859 | | E(DIHE)=6.649 E(IMPR)=5.216 E(VDW )=51.874 E(ELEC)=98.908 | | E(HARM)=0.000 E(CDIH)=4.905 E(NCS )=0.000 E(NOE )=6.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3915.858 E(kin)=8803.578 temperature=499.398 | | Etotal =-12719.436 grad(E)=35.873 E(BOND)=3317.901 E(ANGL)=2653.422 | | E(DIHE)=1830.386 E(IMPR)=181.929 E(VDW )=683.722 E(ELEC)=-21503.852 | | E(HARM)=0.000 E(CDIH)=21.733 E(NCS )=0.000 E(NOE )=95.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=483.053 E(kin)=71.901 temperature=4.079 | | Etotal =459.024 grad(E)=0.505 E(BOND)=104.553 E(ANGL)=82.668 | | E(DIHE)=20.581 E(IMPR)=12.203 E(VDW )=244.581 E(ELEC)=610.827 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=9.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3606.520 E(kin)=8850.431 temperature=502.056 | | Etotal =-12456.952 grad(E)=35.740 E(BOND)=3305.663 E(ANGL)=2650.426 | | E(DIHE)=1802.633 E(IMPR)=202.895 E(VDW )=532.012 E(ELEC)=-21075.291 | | E(HARM)=0.000 E(CDIH)=14.792 E(NCS )=0.000 E(NOE )=109.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3617.214 E(kin)=8812.175 temperature=499.886 | | Etotal =-12429.389 grad(E)=35.670 E(BOND)=3246.260 E(ANGL)=2636.152 | | E(DIHE)=1828.693 E(IMPR)=198.076 E(VDW )=591.760 E(ELEC)=-21041.719 | | E(HARM)=0.000 E(CDIH)=18.966 E(NCS )=0.000 E(NOE )=92.422 | | 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)=46.587 E(kin)=64.266 temperature=3.646 | | Etotal =77.349 grad(E)=0.374 E(BOND)=111.278 E(ANGL)=43.907 | | E(DIHE)=13.737 E(IMPR)=9.514 E(VDW )=51.358 E(ELEC)=90.616 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=8.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3907.325 E(kin)=8803.824 temperature=499.412 | | Etotal =-12711.149 grad(E)=35.867 E(BOND)=3315.854 E(ANGL)=2652.928 | | E(DIHE)=1830.338 E(IMPR)=182.390 E(VDW )=681.094 E(ELEC)=-21490.648 | | E(HARM)=0.000 E(CDIH)=21.654 E(NCS )=0.000 E(NOE )=95.241 | | 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 1750 steps ----------------------- | E(kin)+E(total)=478.760 E(kin)=71.709 temperature=4.068 | | Etotal =455.180 grad(E)=0.503 E(BOND)=105.428 E(ANGL)=81.866 | | E(DIHE)=20.419 E(IMPR)=12.429 E(VDW )=241.704 E(ELEC)=607.134 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=9.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3667.924 E(kin)=8688.440 temperature=492.867 | | Etotal =-12356.363 grad(E)=35.966 E(BOND)=3397.576 E(ANGL)=2606.039 | | E(DIHE)=1827.601 E(IMPR)=166.753 E(VDW )=528.615 E(ELEC)=-21006.252 | | E(HARM)=0.000 E(CDIH)=22.862 E(NCS )=0.000 E(NOE )=100.442 | | 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)=-3706.090 E(kin)=8818.703 temperature=500.256 | | Etotal =-12524.793 grad(E)=35.592 E(BOND)=3234.328 E(ANGL)=2630.869 | | E(DIHE)=1812.040 E(IMPR)=186.251 E(VDW )=555.168 E(ELEC)=-21071.579 | | E(HARM)=0.000 E(CDIH)=22.518 E(NCS )=0.000 E(NOE )=105.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.354 E(kin)=64.209 temperature=3.642 | | Etotal =72.762 grad(E)=0.196 E(BOND)=106.972 E(ANGL)=45.688 | | E(DIHE)=13.591 E(IMPR)=8.818 E(VDW )=28.304 E(ELEC)=87.768 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=8.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3901.735 E(kin)=8804.237 temperature=499.436 | | Etotal =-12705.972 grad(E)=35.860 E(BOND)=3313.590 E(ANGL)=2652.315 | | E(DIHE)=1829.830 E(IMPR)=182.498 E(VDW )=677.596 E(ELEC)=-21479.007 | | E(HARM)=0.000 E(CDIH)=21.678 E(NCS )=0.000 E(NOE )=95.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=473.298 E(kin)=71.553 temperature=4.059 | | Etotal =450.021 grad(E)=0.499 E(BOND)=106.319 E(ANGL)=81.160 | | E(DIHE)=20.482 E(IMPR)=12.359 E(VDW )=239.267 E(ELEC)=602.768 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=9.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3532.393 E(kin)=8801.418 temperature=499.276 | | Etotal =-12333.811 grad(E)=35.744 E(BOND)=3285.081 E(ANGL)=2710.445 | | E(DIHE)=1795.088 E(IMPR)=194.563 E(VDW )=550.100 E(ELEC)=-20978.649 | | E(HARM)=0.000 E(CDIH)=24.143 E(NCS )=0.000 E(NOE )=85.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3610.695 E(kin)=8798.283 temperature=499.098 | | Etotal =-12408.979 grad(E)=35.703 E(BOND)=3243.567 E(ANGL)=2615.317 | | E(DIHE)=1817.069 E(IMPR)=182.984 E(VDW )=525.224 E(ELEC)=-20907.778 | | E(HARM)=0.000 E(CDIH)=22.927 E(NCS )=0.000 E(NOE )=91.711 | | 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)=27.006 E(kin)=54.584 temperature=3.096 | | Etotal =65.521 grad(E)=0.320 E(BOND)=105.227 E(ANGL)=46.644 | | E(DIHE)=11.794 E(IMPR)=10.054 E(VDW )=55.775 E(ELEC)=76.719 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=6.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3893.869 E(kin)=8804.076 temperature=499.427 | | Etotal =-12697.945 grad(E)=35.855 E(BOND)=3311.697 E(ANGL)=2651.315 | | E(DIHE)=1829.485 E(IMPR)=182.511 E(VDW )=673.478 E(ELEC)=-21463.569 | | E(HARM)=0.000 E(CDIH)=21.712 E(NCS )=0.000 E(NOE )=95.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=469.259 E(kin)=71.154 temperature=4.036 | | Etotal =446.632 grad(E)=0.496 E(BOND)=106.895 E(ANGL)=80.646 | | E(DIHE)=20.402 E(IMPR)=12.303 E(VDW )=237.478 E(ELEC)=601.871 | | E(HARM)=0.000 E(CDIH)=6.203 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 760147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3670.239 E(kin)=8745.379 temperature=496.097 | | Etotal =-12415.617 grad(E)=36.145 E(BOND)=3208.576 E(ANGL)=2777.419 | | E(DIHE)=1803.935 E(IMPR)=184.912 E(VDW )=500.184 E(ELEC)=-20990.361 | | E(HARM)=0.000 E(CDIH)=13.710 E(NCS )=0.000 E(NOE )=86.007 | | 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)=-3608.940 E(kin)=8833.384 temperature=501.089 | | Etotal =-12442.324 grad(E)=35.612 E(BOND)=3225.348 E(ANGL)=2637.020 | | E(DIHE)=1804.135 E(IMPR)=184.614 E(VDW )=581.158 E(ELEC)=-20993.863 | | E(HARM)=0.000 E(CDIH)=21.935 E(NCS )=0.000 E(NOE )=97.328 | | 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)=48.726 E(kin)=58.530 temperature=3.320 | | Etotal =73.683 grad(E)=0.419 E(BOND)=105.154 E(ANGL)=52.639 | | E(DIHE)=8.567 E(IMPR)=6.148 E(VDW )=54.828 E(ELEC)=93.842 | | E(HARM)=0.000 E(CDIH)=6.393 E(NCS )=0.000 E(NOE )=11.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3886.371 E(kin)=8804.847 temperature=499.470 | | Etotal =-12691.218 grad(E)=35.849 E(BOND)=3309.425 E(ANGL)=2650.939 | | E(DIHE)=1828.818 E(IMPR)=182.566 E(VDW )=671.049 E(ELEC)=-21451.208 | | E(HARM)=0.000 E(CDIH)=21.718 E(NCS )=0.000 E(NOE )=95.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=465.351 E(kin)=71.006 temperature=4.028 | | Etotal =442.773 grad(E)=0.496 E(BOND)=107.739 E(ANGL)=80.067 | | E(DIHE)=20.583 E(IMPR)=12.185 E(VDW )=234.966 E(ELEC)=598.833 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=9.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3496.789 E(kin)=8794.745 temperature=498.897 | | Etotal =-12291.535 grad(E)=36.057 E(BOND)=3153.099 E(ANGL)=2739.007 | | E(DIHE)=1824.618 E(IMPR)=190.407 E(VDW )=489.023 E(ELEC)=-20814.538 | | E(HARM)=0.000 E(CDIH)=23.310 E(NCS )=0.000 E(NOE )=103.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3613.584 E(kin)=8793.856 temperature=498.847 | | Etotal =-12407.440 grad(E)=35.573 E(BOND)=3205.635 E(ANGL)=2653.741 | | E(DIHE)=1813.531 E(IMPR)=189.416 E(VDW )=516.591 E(ELEC)=-20899.772 | | E(HARM)=0.000 E(CDIH)=20.043 E(NCS )=0.000 E(NOE )=93.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.682 E(kin)=79.660 temperature=4.519 | | Etotal =96.142 grad(E)=0.473 E(BOND)=103.687 E(ANGL)=56.709 | | E(DIHE)=8.345 E(IMPR)=4.181 E(VDW )=51.619 E(ELEC)=79.489 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=9.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3879.376 E(kin)=8804.565 temperature=499.454 | | Etotal =-12683.942 grad(E)=35.842 E(BOND)=3306.763 E(ANGL)=2651.011 | | E(DIHE)=1828.426 E(IMPR)=182.742 E(VDW )=667.088 E(ELEC)=-21437.069 | | E(HARM)=0.000 E(CDIH)=21.675 E(NCS )=0.000 E(NOE )=95.422 | | 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 1950 steps ----------------------- | E(kin)+E(total)=461.429 E(kin)=71.262 temperature=4.042 | | Etotal =439.625 grad(E)=0.497 E(BOND)=108.880 E(ANGL)=79.555 | | E(DIHE)=20.505 E(IMPR)=12.095 E(VDW )=233.362 E(ELEC)=597.633 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=9.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3583.730 E(kin)=8836.433 temperature=501.262 | | Etotal =-12420.163 grad(E)=35.753 E(BOND)=3120.950 E(ANGL)=2628.958 | | E(DIHE)=1802.129 E(IMPR)=181.540 E(VDW )=606.047 E(ELEC)=-20870.220 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=96.225 | | 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)=-3533.448 E(kin)=8826.855 temperature=500.719 | | Etotal =-12360.303 grad(E)=35.592 E(BOND)=3227.708 E(ANGL)=2635.598 | | E(DIHE)=1814.854 E(IMPR)=188.850 E(VDW )=507.788 E(ELEC)=-20849.239 | | E(HARM)=0.000 E(CDIH)=18.638 E(NCS )=0.000 E(NOE )=95.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.256 E(kin)=71.801 temperature=4.073 | | Etotal =80.938 grad(E)=0.541 E(BOND)=108.912 E(ANGL)=65.348 | | E(DIHE)=11.550 E(IMPR)=5.162 E(VDW )=59.103 E(ELEC)=103.105 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=11.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3870.728 E(kin)=8805.123 temperature=499.486 | | Etotal =-12675.851 grad(E)=35.836 E(BOND)=3304.787 E(ANGL)=2650.626 | | E(DIHE)=1828.086 E(IMPR)=182.894 E(VDW )=663.106 E(ELEC)=-21422.373 | | E(HARM)=0.000 E(CDIH)=21.599 E(NCS )=0.000 E(NOE )=95.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=458.828 E(kin)=71.360 temperature=4.048 | | Etotal =437.213 grad(E)=0.500 E(BOND)=109.579 E(ANGL)=79.268 | | E(DIHE)=20.439 E(IMPR)=12.009 E(VDW )=231.953 E(ELEC)=597.431 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=9.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5914 SELRPN: 0 atoms have been selected out of 5914 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.00715 -0.00852 0.01969 ang. mom. [amu A/ps] :-296939.63707-113285.92109-141436.04555 kin. ener. [Kcal/mol] : 0.18068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/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 14992 exclusions, 5043 interactions(1-4) and 9949 GB exclusions NBONDS: found 757228 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)=-631.368 E(kin)=8924.365 temperature=506.250 | | Etotal =-9555.734 grad(E)=46.184 E(BOND)=4651.353 E(ANGL)=2688.948 | | E(DIHE)=3003.548 E(IMPR)=254.156 E(VDW )=606.047 E(ELEC)=-20870.220 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=96.225 | | 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 757339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2271.325 E(kin)=8805.021 temperature=499.480 | | Etotal =-11076.345 grad(E)=39.453 E(BOND)=3317.387 E(ANGL)=2562.618 | | E(DIHE)=2897.295 E(IMPR)=227.254 E(VDW )=504.665 E(ELEC)=-20704.963 | | E(HARM)=0.000 E(CDIH)=17.550 E(NCS )=0.000 E(NOE )=101.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1906.245 E(kin)=9000.190 temperature=510.551 | | Etotal =-10906.435 grad(E)=40.075 E(BOND)=3481.054 E(ANGL)=2558.604 | | E(DIHE)=2921.197 E(IMPR)=235.863 E(VDW )=523.131 E(ELEC)=-20753.458 | | E(HARM)=0.000 E(CDIH)=23.788 E(NCS )=0.000 E(NOE )=103.386 | | 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)=367.830 E(kin)=301.488 temperature=17.102 | | Etotal =246.323 grad(E)=1.417 E(BOND)=196.529 E(ANGL)=85.109 | | E(DIHE)=23.238 E(IMPR)=11.730 E(VDW )=41.859 E(ELEC)=106.021 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=13.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2359.543 E(kin)=8906.741 temperature=505.250 | | Etotal =-11266.284 grad(E)=39.234 E(BOND)=3266.030 E(ANGL)=2551.927 | | E(DIHE)=2877.942 E(IMPR)=218.785 E(VDW )=537.704 E(ELEC)=-20822.698 | | E(HARM)=0.000 E(CDIH)=20.690 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)=-2307.094 E(kin)=8829.196 temperature=500.851 | | Etotal =-11136.290 grad(E)=39.455 E(BOND)=3381.065 E(ANGL)=2525.834 | | E(DIHE)=2891.334 E(IMPR)=228.047 E(VDW )=573.432 E(ELEC)=-20861.548 | | E(HARM)=0.000 E(CDIH)=23.746 E(NCS )=0.000 E(NOE )=101.800 | | 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)=33.330 E(kin)=71.421 temperature=4.051 | | Etotal =78.584 grad(E)=0.355 E(BOND)=99.715 E(ANGL)=44.735 | | E(DIHE)=9.896 E(IMPR)=7.152 E(VDW )=35.043 E(ELEC)=61.849 | | E(HARM)=0.000 E(CDIH)=6.671 E(NCS )=0.000 E(NOE )=10.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2106.669 E(kin)=8914.693 temperature=505.701 | | Etotal =-11021.362 grad(E)=39.765 E(BOND)=3431.060 E(ANGL)=2542.219 | | E(DIHE)=2906.265 E(IMPR)=231.955 E(VDW )=548.282 E(ELEC)=-20807.503 | | E(HARM)=0.000 E(CDIH)=23.767 E(NCS )=0.000 E(NOE )=102.593 | | 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 100 steps ----------------------- | E(kin)+E(total)=329.204 E(kin)=235.176 temperature=13.341 | | Etotal =215.948 grad(E)=1.078 E(BOND)=163.655 E(ANGL)=69.935 | | E(DIHE)=23.279 E(IMPR)=10.471 E(VDW )=46.072 E(ELEC)=102.243 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=11.852 | | 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 755051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2352.668 E(kin)=8817.995 temperature=500.216 | | Etotal =-11170.663 grad(E)=39.691 E(BOND)=3271.795 E(ANGL)=2601.976 | | E(DIHE)=2880.824 E(IMPR)=234.088 E(VDW )=469.397 E(ELEC)=-20754.325 | | E(HARM)=0.000 E(CDIH)=24.956 E(NCS )=0.000 E(NOE )=100.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2348.473 E(kin)=8813.104 temperature=499.939 | | Etotal =-11161.577 grad(E)=39.285 E(BOND)=3345.684 E(ANGL)=2528.819 | | E(DIHE)=2883.547 E(IMPR)=235.380 E(VDW )=494.211 E(ELEC)=-20778.238 | | E(HARM)=0.000 E(CDIH)=25.382 E(NCS )=0.000 E(NOE )=103.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.128 E(kin)=73.532 temperature=4.171 | | Etotal =76.131 grad(E)=0.297 E(BOND)=89.053 E(ANGL)=40.551 | | E(DIHE)=13.686 E(IMPR)=8.378 E(VDW )=32.542 E(ELEC)=66.996 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=10.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2187.271 E(kin)=8880.830 temperature=503.781 | | Etotal =-11068.101 grad(E)=39.605 E(BOND)=3402.601 E(ANGL)=2537.752 | | E(DIHE)=2898.693 E(IMPR)=233.097 E(VDW )=530.258 E(ELEC)=-20797.748 | | E(HARM)=0.000 E(CDIH)=24.305 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 150 steps ----------------------- | E(kin)+E(total)=292.708 E(kin)=202.404 temperature=11.482 | | Etotal =193.364 grad(E)=0.925 E(BOND)=148.723 E(ANGL)=62.037 | | E(DIHE)=23.204 E(IMPR)=9.955 E(VDW )=49.171 E(ELEC)=93.035 | | E(HARM)=0.000 E(CDIH)=6.797 E(NCS )=0.000 E(NOE )=11.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2301.700 E(kin)=8829.168 temperature=500.850 | | Etotal =-11130.869 grad(E)=39.233 E(BOND)=3310.578 E(ANGL)=2543.858 | | E(DIHE)=2930.134 E(IMPR)=217.261 E(VDW )=522.788 E(ELEC)=-20775.578 | | E(HARM)=0.000 E(CDIH)=27.749 E(NCS )=0.000 E(NOE )=92.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2300.116 E(kin)=8807.747 temperature=499.635 | | Etotal =-11107.863 grad(E)=39.167 E(BOND)=3330.930 E(ANGL)=2563.688 | | E(DIHE)=2910.794 E(IMPR)=228.899 E(VDW )=473.608 E(ELEC)=-20742.380 | | E(HARM)=0.000 E(CDIH)=26.371 E(NCS )=0.000 E(NOE )=100.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.189 E(kin)=74.427 temperature=4.222 | | Etotal =74.321 grad(E)=0.322 E(BOND)=82.205 E(ANGL)=38.355 | | E(DIHE)=12.630 E(IMPR)=7.047 E(VDW )=59.960 E(ELEC)=71.617 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=4.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2215.482 E(kin)=8862.559 temperature=502.744 | | Etotal =-11078.041 grad(E)=39.495 E(BOND)=3384.683 E(ANGL)=2544.236 | | E(DIHE)=2901.718 E(IMPR)=232.047 E(VDW )=516.096 E(ELEC)=-20783.906 | | E(HARM)=0.000 E(CDIH)=24.822 E(NCS )=0.000 E(NOE )=102.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=258.692 E(kin)=181.967 temperature=10.322 | | Etotal =172.394 grad(E)=0.839 E(BOND)=138.714 E(ANGL)=58.141 | | E(DIHE)=21.706 E(IMPR)=9.489 E(VDW )=57.566 E(ELEC)=91.371 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=10.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.01068 -0.04254 -0.02428 ang. mom. [amu A/ps] : 306.82907 32456.47869-425945.33851 kin. ener. [Kcal/mol] : 0.88816 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2647.500 E(kin)=8402.669 temperature=476.656 | | Etotal =-11050.168 grad(E)=38.559 E(BOND)=3239.652 E(ANGL)=2608.580 | | E(DIHE)=2930.134 E(IMPR)=304.166 E(VDW )=522.788 E(ELEC)=-20775.578 | | E(HARM)=0.000 E(CDIH)=27.749 E(NCS )=0.000 E(NOE )=92.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3072.259 E(kin)=8425.296 temperature=477.940 | | Etotal =-11497.555 grad(E)=36.594 E(BOND)=2925.637 E(ANGL)=2427.556 | | E(DIHE)=2883.271 E(IMPR)=255.846 E(VDW )=458.832 E(ELEC)=-20566.228 | | E(HARM)=0.000 E(CDIH)=19.983 E(NCS )=0.000 E(NOE )=97.548 | | 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)=-3042.599 E(kin)=8422.252 temperature=477.767 | | Etotal =-11464.851 grad(E)=36.590 E(BOND)=2973.814 E(ANGL)=2420.378 | | E(DIHE)=2906.015 E(IMPR)=270.975 E(VDW )=480.887 E(ELEC)=-20642.154 | | E(HARM)=0.000 E(CDIH)=21.096 E(NCS )=0.000 E(NOE )=104.137 | | 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)=109.349 E(kin)=101.294 temperature=5.746 | | Etotal =65.223 grad(E)=0.395 E(BOND)=57.577 E(ANGL)=48.250 | | E(DIHE)=15.484 E(IMPR)=12.335 E(VDW )=34.548 E(ELEC)=61.803 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=12.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3158.741 E(kin)=8388.069 temperature=475.828 | | Etotal =-11546.810 grad(E)=36.561 E(BOND)=2923.239 E(ANGL)=2464.767 | | E(DIHE)=2892.806 E(IMPR)=253.153 E(VDW )=540.608 E(ELEC)=-20723.259 | | E(HARM)=0.000 E(CDIH)=30.209 E(NCS )=0.000 E(NOE )=71.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3113.072 E(kin)=8384.278 temperature=475.613 | | Etotal =-11497.350 grad(E)=36.481 E(BOND)=2954.937 E(ANGL)=2403.024 | | E(DIHE)=2889.891 E(IMPR)=260.057 E(VDW )=479.154 E(ELEC)=-20602.216 | | E(HARM)=0.000 E(CDIH)=20.694 E(NCS )=0.000 E(NOE )=97.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.175 E(kin)=38.311 temperature=2.173 | | Etotal =48.107 grad(E)=0.201 E(BOND)=31.419 E(ANGL)=30.193 | | E(DIHE)=13.287 E(IMPR)=5.501 E(VDW )=23.740 E(ELEC)=53.625 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=9.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3077.835 E(kin)=8403.265 temperature=476.690 | | Etotal =-11481.101 grad(E)=36.535 E(BOND)=2964.376 E(ANGL)=2411.701 | | E(DIHE)=2897.953 E(IMPR)=265.516 E(VDW )=480.021 E(ELEC)=-20622.185 | | E(HARM)=0.000 E(CDIH)=20.895 E(NCS )=0.000 E(NOE )=100.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=87.118 E(kin)=78.896 temperature=4.476 | | Etotal =59.567 grad(E)=0.318 E(BOND)=47.331 E(ANGL)=41.172 | | E(DIHE)=16.527 E(IMPR)=11.000 E(VDW )=29.653 E(ELEC)=61.208 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=11.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3096.755 E(kin)=8331.816 temperature=472.637 | | Etotal =-11428.570 grad(E)=36.565 E(BOND)=2969.565 E(ANGL)=2455.276 | | E(DIHE)=2874.286 E(IMPR)=260.066 E(VDW )=543.033 E(ELEC)=-20650.807 | | E(HARM)=0.000 E(CDIH)=12.086 E(NCS )=0.000 E(NOE )=107.925 | | 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)=-3107.196 E(kin)=8364.649 temperature=474.499 | | Etotal =-11471.845 grad(E)=36.477 E(BOND)=2958.879 E(ANGL)=2414.282 | | E(DIHE)=2877.238 E(IMPR)=257.560 E(VDW )=543.725 E(ELEC)=-20646.454 | | E(HARM)=0.000 E(CDIH)=23.097 E(NCS )=0.000 E(NOE )=99.830 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.122 E(kin)=49.716 temperature=2.820 | | Etotal =53.657 grad(E)=0.295 E(BOND)=34.689 E(ANGL)=24.146 | | E(DIHE)=10.446 E(IMPR)=4.965 E(VDW )=20.178 E(ELEC)=40.060 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=11.069 | | 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)=-3087.622 E(kin)=8390.393 temperature=475.960 | | Etotal =-11478.015 grad(E)=36.516 E(BOND)=2962.543 E(ANGL)=2412.561 | | E(DIHE)=2891.048 E(IMPR)=262.864 E(VDW )=501.255 E(ELEC)=-20630.275 | | E(HARM)=0.000 E(CDIH)=21.629 E(NCS )=0.000 E(NOE )=100.358 | | 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 150 steps ----------------------- | E(kin)+E(total)=74.801 E(kin)=72.835 temperature=4.132 | | Etotal =57.829 grad(E)=0.312 E(BOND)=43.604 E(ANGL)=36.413 | | E(DIHE)=17.715 E(IMPR)=10.147 E(VDW )=40.296 E(ELEC)=56.245 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=11.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3117.204 E(kin)=8312.972 temperature=471.568 | | Etotal =-11430.176 grad(E)=36.516 E(BOND)=2989.380 E(ANGL)=2383.090 | | E(DIHE)=2902.376 E(IMPR)=256.866 E(VDW )=601.613 E(ELEC)=-20686.379 | | E(HARM)=0.000 E(CDIH)=23.751 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3016.122 E(kin)=8375.377 temperature=475.108 | | Etotal =-11391.499 grad(E)=36.553 E(BOND)=2980.129 E(ANGL)=2435.125 | | E(DIHE)=2883.259 E(IMPR)=256.884 E(VDW )=562.925 E(ELEC)=-20627.275 | | E(HARM)=0.000 E(CDIH)=19.160 E(NCS )=0.000 E(NOE )=98.294 | | 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)=52.913 E(kin)=61.924 temperature=3.513 | | Etotal =80.045 grad(E)=0.296 E(BOND)=42.660 E(ANGL)=39.841 | | E(DIHE)=9.051 E(IMPR)=11.092 E(VDW )=25.273 E(ELEC)=51.828 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=6.701 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3069.747 E(kin)=8386.639 temperature=475.747 | | Etotal =-11456.386 grad(E)=36.525 E(BOND)=2966.940 E(ANGL)=2418.202 | | E(DIHE)=2889.101 E(IMPR)=261.369 E(VDW )=516.673 E(ELEC)=-20629.525 | | E(HARM)=0.000 E(CDIH)=21.012 E(NCS )=0.000 E(NOE )=99.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=76.517 E(kin)=70.567 temperature=4.003 | | Etotal =74.253 grad(E)=0.308 E(BOND)=44.033 E(ANGL)=38.558 | | E(DIHE)=16.347 E(IMPR)=10.709 E(VDW )=45.723 E(ELEC)=55.189 | | E(HARM)=0.000 E(CDIH)=4.770 E(NCS )=0.000 E(NOE )=10.397 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.02074 0.02784 0.03148 ang. mom. [amu A/ps] : -11838.54420 195330.47181-360325.55268 kin. ener. [Kcal/mol] : 0.77588 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3404.008 E(kin)=7918.276 temperature=449.178 | | Etotal =-11322.284 grad(E)=36.062 E(BOND)=2933.754 E(ANGL)=2443.861 | | E(DIHE)=2902.376 E(IMPR)=359.612 E(VDW )=601.613 E(ELEC)=-20686.379 | | E(HARM)=0.000 E(CDIH)=23.751 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 | ------------------------------------------------------------------------------- NBONDS: found 752935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3853.360 E(kin)=7943.162 temperature=450.590 | | Etotal =-11796.522 grad(E)=34.766 E(BOND)=2679.870 E(ANGL)=2256.076 | | E(DIHE)=2857.696 E(IMPR)=259.673 E(VDW )=535.068 E(ELEC)=-20495.556 | | E(HARM)=0.000 E(CDIH)=18.523 E(NCS )=0.000 E(NOE )=92.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3739.397 E(kin)=7986.863 temperature=453.069 | | Etotal =-11726.260 grad(E)=34.495 E(BOND)=2727.721 E(ANGL)=2288.840 | | E(DIHE)=2858.072 E(IMPR)=296.172 E(VDW )=501.530 E(ELEC)=-20518.932 | | E(HARM)=0.000 E(CDIH)=18.697 E(NCS )=0.000 E(NOE )=101.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.767 E(kin)=74.629 temperature=4.233 | | Etotal =82.301 grad(E)=0.376 E(BOND)=44.409 E(ANGL)=61.818 | | E(DIHE)=14.943 E(IMPR)=22.396 E(VDW )=49.576 E(ELEC)=67.259 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=8.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3878.469 E(kin)=7931.172 temperature=449.910 | | Etotal =-11809.641 grad(E)=34.237 E(BOND)=2664.477 E(ANGL)=2267.020 | | E(DIHE)=2851.890 E(IMPR)=289.026 E(VDW )=566.884 E(ELEC)=-20547.442 | | E(HARM)=0.000 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=82.969 | | 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)=-3905.687 E(kin)=7935.005 temperature=450.127 | | Etotal =-11840.692 grad(E)=34.320 E(BOND)=2716.096 E(ANGL)=2222.700 | | E(DIHE)=2865.001 E(IMPR)=278.172 E(VDW )=527.825 E(ELEC)=-20576.678 | | E(HARM)=0.000 E(CDIH)=20.412 E(NCS )=0.000 E(NOE )=105.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.979 E(kin)=60.380 temperature=3.425 | | Etotal =64.703 grad(E)=0.329 E(BOND)=49.304 E(ANGL)=44.631 | | E(DIHE)=10.519 E(IMPR)=9.040 E(VDW )=24.427 E(ELEC)=39.153 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=10.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3822.542 E(kin)=7960.934 temperature=451.598 | | Etotal =-11783.476 grad(E)=34.408 E(BOND)=2721.908 E(ANGL)=2255.770 | | E(DIHE)=2861.536 E(IMPR)=287.172 E(VDW )=514.678 E(ELEC)=-20547.805 | | E(HARM)=0.000 E(CDIH)=19.555 E(NCS )=0.000 E(NOE )=103.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.881 E(kin)=72.663 temperature=4.122 | | Etotal =93.561 grad(E)=0.364 E(BOND)=47.279 E(ANGL)=63.248 | | E(DIHE)=13.378 E(IMPR)=19.304 E(VDW )=41.232 E(ELEC)=62.145 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=9.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3837.511 E(kin)=7942.088 temperature=450.529 | | Etotal =-11779.599 grad(E)=34.169 E(BOND)=2689.304 E(ANGL)=2310.494 | | E(DIHE)=2869.791 E(IMPR)=268.530 E(VDW )=559.670 E(ELEC)=-20586.184 | | E(HARM)=0.000 E(CDIH)=19.776 E(NCS )=0.000 E(NOE )=89.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3907.944 E(kin)=7927.368 temperature=449.694 | | Etotal =-11835.312 grad(E)=34.260 E(BOND)=2711.422 E(ANGL)=2265.337 | | E(DIHE)=2862.693 E(IMPR)=279.303 E(VDW )=572.687 E(ELEC)=-20646.246 | | E(HARM)=0.000 E(CDIH)=19.099 E(NCS )=0.000 E(NOE )=100.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.738 E(kin)=55.190 temperature=3.131 | | Etotal =68.009 grad(E)=0.315 E(BOND)=38.628 E(ANGL)=35.223 | | E(DIHE)=10.583 E(IMPR)=8.410 E(VDW )=27.114 E(ELEC)=43.318 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=13.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3851.010 E(kin)=7949.745 temperature=450.963 | | Etotal =-11800.755 grad(E)=34.358 E(BOND)=2718.413 E(ANGL)=2258.959 | | E(DIHE)=2861.922 E(IMPR)=284.549 E(VDW )=534.014 E(ELEC)=-20580.619 | | E(HARM)=0.000 E(CDIH)=19.403 E(NCS )=0.000 E(NOE )=102.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.350 E(kin)=69.179 temperature=3.924 | | Etotal =89.301 grad(E)=0.355 E(BOND)=44.855 E(ANGL)=55.685 | | E(DIHE)=12.528 E(IMPR)=16.905 E(VDW )=46.111 E(ELEC)=73.168 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=11.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3879.882 E(kin)=7958.995 temperature=451.488 | | Etotal =-11838.877 grad(E)=34.255 E(BOND)=2717.381 E(ANGL)=2264.683 | | E(DIHE)=2878.898 E(IMPR)=278.276 E(VDW )=436.155 E(ELEC)=-20522.110 | | E(HARM)=0.000 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=95.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3871.547 E(kin)=7939.711 temperature=450.394 | | Etotal =-11811.258 grad(E)=34.294 E(BOND)=2711.189 E(ANGL)=2254.043 | | E(DIHE)=2886.719 E(IMPR)=283.120 E(VDW )=507.542 E(ELEC)=-20573.844 | | E(HARM)=0.000 E(CDIH)=19.141 E(NCS )=0.000 E(NOE )=100.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.448 E(kin)=43.810 temperature=2.485 | | Etotal =45.039 grad(E)=0.193 E(BOND)=42.270 E(ANGL)=38.212 | | E(DIHE)=7.676 E(IMPR)=10.598 E(VDW )=21.931 E(ELEC)=33.232 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=6.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3856.144 E(kin)=7947.237 temperature=450.821 | | Etotal =-11803.381 grad(E)=34.342 E(BOND)=2716.607 E(ANGL)=2257.730 | | E(DIHE)=2868.121 E(IMPR)=284.192 E(VDW )=527.396 E(ELEC)=-20578.925 | | E(HARM)=0.000 E(CDIH)=19.337 E(NCS )=0.000 E(NOE )=102.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=93.270 E(kin)=63.937 temperature=3.627 | | Etotal =80.677 grad(E)=0.323 E(BOND)=44.334 E(ANGL)=51.915 | | E(DIHE)=15.739 E(IMPR)=15.582 E(VDW )=42.969 E(ELEC)=65.574 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=10.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.02800 -0.00713 -0.00170 ang. mom. [amu A/ps] : 1083.28479-108056.26651 119793.66781 kin. ener. [Kcal/mol] : 0.29608 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4177.892 E(kin)=7538.461 temperature=427.632 | | Etotal =-11716.353 grad(E)=33.867 E(BOND)=2666.935 E(ANGL)=2326.343 | | E(DIHE)=2878.898 E(IMPR)=389.587 E(VDW )=436.155 E(ELEC)=-20522.110 | | E(HARM)=0.000 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=95.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4795.611 E(kin)=7498.465 temperature=425.363 | | Etotal =-12294.076 grad(E)=32.818 E(BOND)=2550.624 E(ANGL)=2136.027 | | E(DIHE)=2885.348 E(IMPR)=289.794 E(VDW )=510.065 E(ELEC)=-20773.354 | | E(HARM)=0.000 E(CDIH)=19.592 E(NCS )=0.000 E(NOE )=87.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4583.098 E(kin)=7566.757 temperature=429.237 | | Etotal =-12149.855 grad(E)=32.646 E(BOND)=2531.899 E(ANGL)=2155.776 | | E(DIHE)=2871.344 E(IMPR)=326.988 E(VDW )=485.584 E(ELEC)=-20634.225 | | E(HARM)=0.000 E(CDIH)=18.084 E(NCS )=0.000 E(NOE )=94.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.017 E(kin)=64.351 temperature=3.650 | | Etotal =115.640 grad(E)=0.274 E(BOND)=41.606 E(ANGL)=39.116 | | E(DIHE)=7.643 E(IMPR)=24.747 E(VDW )=45.123 E(ELEC)=79.993 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=3.734 | | 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 749220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4873.956 E(kin)=7540.505 temperature=427.748 | | Etotal =-12414.462 grad(E)=32.207 E(BOND)=2522.682 E(ANGL)=2071.746 | | E(DIHE)=2863.428 E(IMPR)=283.877 E(VDW )=605.009 E(ELEC)=-20860.651 | | E(HARM)=0.000 E(CDIH)=10.074 E(NCS )=0.000 E(NOE )=89.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4892.176 E(kin)=7500.975 temperature=425.506 | | Etotal =-12393.151 grad(E)=32.350 E(BOND)=2512.901 E(ANGL)=2078.610 | | E(DIHE)=2866.101 E(IMPR)=300.854 E(VDW )=490.904 E(ELEC)=-20754.845 | | E(HARM)=0.000 E(CDIH)=16.188 E(NCS )=0.000 E(NOE )=96.135 | | 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)=35.391 E(kin)=35.442 temperature=2.011 | | Etotal =37.562 grad(E)=0.145 E(BOND)=32.743 E(ANGL)=29.636 | | E(DIHE)=12.065 E(IMPR)=12.569 E(VDW )=58.441 E(ELEC)=55.529 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=10.026 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4737.637 E(kin)=7533.866 temperature=427.372 | | Etotal =-12271.503 grad(E)=32.498 E(BOND)=2522.400 E(ANGL)=2117.193 | | E(DIHE)=2868.723 E(IMPR)=313.921 E(VDW )=488.244 E(ELEC)=-20694.535 | | E(HARM)=0.000 E(CDIH)=17.136 E(NCS )=0.000 E(NOE )=95.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.304 E(kin)=61.485 temperature=3.488 | | Etotal =148.963 grad(E)=0.265 E(BOND)=38.624 E(ANGL)=51.893 | | E(DIHE)=10.434 E(IMPR)=23.578 E(VDW )=52.276 E(ELEC)=91.534 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=7.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4904.915 E(kin)=7498.514 temperature=425.366 | | Etotal =-12403.429 grad(E)=32.112 E(BOND)=2522.810 E(ANGL)=2023.508 | | E(DIHE)=2855.907 E(IMPR)=312.861 E(VDW )=584.606 E(ELEC)=-20819.974 | | E(HARM)=0.000 E(CDIH)=14.916 E(NCS )=0.000 E(NOE )=101.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4925.707 E(kin)=7494.115 temperature=425.117 | | Etotal =-12419.822 grad(E)=32.277 E(BOND)=2515.402 E(ANGL)=2036.208 | | E(DIHE)=2870.276 E(IMPR)=295.421 E(VDW )=636.157 E(ELEC)=-20890.738 | | E(HARM)=0.000 E(CDIH)=17.224 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)=21.871 E(kin)=31.860 temperature=1.807 | | Etotal =34.716 grad(E)=0.145 E(BOND)=47.033 E(ANGL)=22.169 | | E(DIHE)=10.307 E(IMPR)=10.000 E(VDW )=29.177 E(ELEC)=54.769 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=7.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4800.327 E(kin)=7520.616 temperature=426.620 | | Etotal =-12320.943 grad(E)=32.424 E(BOND)=2520.067 E(ANGL)=2090.198 | | E(DIHE)=2869.240 E(IMPR)=307.754 E(VDW )=537.548 E(ELEC)=-20759.936 | | E(HARM)=0.000 E(CDIH)=17.165 E(NCS )=0.000 E(NOE )=97.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.341 E(kin)=56.655 temperature=3.214 | | Etotal =141.717 grad(E)=0.254 E(BOND)=41.747 E(ANGL)=58.451 | | E(DIHE)=10.417 E(IMPR)=21.909 E(VDW )=83.471 E(ELEC)=123.045 | | E(HARM)=0.000 E(CDIH)=4.482 E(NCS )=0.000 E(NOE )=7.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4868.544 E(kin)=7506.880 temperature=425.841 | | Etotal =-12375.425 grad(E)=32.280 E(BOND)=2574.540 E(ANGL)=1971.512 | | E(DIHE)=2866.908 E(IMPR)=309.970 E(VDW )=612.384 E(ELEC)=-20841.809 | | E(HARM)=0.000 E(CDIH)=18.779 E(NCS )=0.000 E(NOE )=112.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4919.295 E(kin)=7489.023 temperature=424.828 | | Etotal =-12408.318 grad(E)=32.283 E(BOND)=2513.264 E(ANGL)=2058.193 | | E(DIHE)=2865.629 E(IMPR)=299.903 E(VDW )=597.008 E(ELEC)=-20856.865 | | E(HARM)=0.000 E(CDIH)=16.114 E(NCS )=0.000 E(NOE )=98.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.367 E(kin)=44.579 temperature=2.529 | | Etotal =52.324 grad(E)=0.269 E(BOND)=49.032 E(ANGL)=30.873 | | E(DIHE)=7.126 E(IMPR)=11.360 E(VDW )=30.151 E(ELEC)=39.392 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=7.736 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4830.069 E(kin)=7512.717 temperature=426.172 | | Etotal =-12342.787 grad(E)=32.389 E(BOND)=2518.367 E(ANGL)=2082.197 | | E(DIHE)=2868.338 E(IMPR)=305.791 E(VDW )=552.413 E(ELEC)=-20784.168 | | E(HARM)=0.000 E(CDIH)=16.903 E(NCS )=0.000 E(NOE )=97.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.125 E(kin)=55.600 temperature=3.154 | | Etotal =131.067 grad(E)=0.265 E(BOND)=43.781 E(ANGL)=54.706 | | E(DIHE)=9.825 E(IMPR)=20.096 E(VDW )=78.203 E(ELEC)=116.209 | | E(HARM)=0.000 E(CDIH)=4.391 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.02729 -0.00579 0.02061 ang. mom. [amu A/ps] : -42738.68260-144100.48187 144728.22915 kin. ener. [Kcal/mol] : 0.42501 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5234.724 E(kin)=7006.233 temperature=397.441 | | Etotal =-12240.957 grad(E)=32.036 E(BOND)=2531.546 E(ANGL)=2024.985 | | E(DIHE)=2866.908 E(IMPR)=433.959 E(VDW )=612.384 E(ELEC)=-20841.809 | | E(HARM)=0.000 E(CDIH)=18.779 E(NCS )=0.000 E(NOE )=112.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5819.136 E(kin)=7058.501 temperature=400.406 | | Etotal =-12877.637 grad(E)=31.137 E(BOND)=2415.441 E(ANGL)=1943.600 | | E(DIHE)=2853.390 E(IMPR)=334.297 E(VDW )=602.309 E(ELEC)=-21132.371 | | E(HARM)=0.000 E(CDIH)=18.293 E(NCS )=0.000 E(NOE )=87.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5573.498 E(kin)=7122.962 temperature=404.062 | | Etotal =-12696.460 grad(E)=31.472 E(BOND)=2419.663 E(ANGL)=1977.055 | | E(DIHE)=2863.977 E(IMPR)=332.236 E(VDW )=563.552 E(ELEC)=-20962.753 | | E(HARM)=0.000 E(CDIH)=15.486 E(NCS )=0.000 E(NOE )=94.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=193.201 E(kin)=53.521 temperature=3.036 | | Etotal =175.541 grad(E)=0.298 E(BOND)=41.481 E(ANGL)=46.036 | | E(DIHE)=6.990 E(IMPR)=31.632 E(VDW )=39.219 E(ELEC)=128.513 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5850.013 E(kin)=7121.637 temperature=403.987 | | Etotal =-12971.650 grad(E)=31.061 E(BOND)=2339.931 E(ANGL)=1900.028 | | E(DIHE)=2879.809 E(IMPR)=321.162 E(VDW )=632.218 E(ELEC)=-21151.750 | | E(HARM)=0.000 E(CDIH)=20.189 E(NCS )=0.000 E(NOE )=86.763 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5847.098 E(kin)=7057.584 temperature=400.354 | | Etotal =-12904.682 grad(E)=31.174 E(BOND)=2390.922 E(ANGL)=1913.256 | | E(DIHE)=2866.072 E(IMPR)=316.821 E(VDW )=616.560 E(ELEC)=-21114.188 | | E(HARM)=0.000 E(CDIH)=14.764 E(NCS )=0.000 E(NOE )=91.111 | | 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)=16.160 E(kin)=38.164 temperature=2.165 | | Etotal =37.032 grad(E)=0.128 E(BOND)=40.371 E(ANGL)=28.267 | | E(DIHE)=12.987 E(IMPR)=5.530 E(VDW )=46.608 E(ELEC)=60.583 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=6.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5710.298 E(kin)=7090.273 temperature=402.208 | | Etotal =-12800.571 grad(E)=31.323 E(BOND)=2405.292 E(ANGL)=1945.156 | | E(DIHE)=2865.025 E(IMPR)=324.529 E(VDW )=590.056 E(ELEC)=-21038.471 | | E(HARM)=0.000 E(CDIH)=15.125 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 100 steps ----------------------- | E(kin)+E(total)=193.670 E(kin)=56.825 temperature=3.223 | | Etotal =164.110 grad(E)=0.274 E(BOND)=43.379 E(ANGL)=49.767 | | E(DIHE)=10.481 E(IMPR)=23.979 E(VDW )=50.574 E(ELEC)=125.802 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=6.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5935.046 E(kin)=6993.094 temperature=396.695 | | Etotal =-12928.139 grad(E)=31.451 E(BOND)=2415.722 E(ANGL)=1980.289 | | E(DIHE)=2853.401 E(IMPR)=301.929 E(VDW )=692.302 E(ELEC)=-21268.107 | | E(HARM)=0.000 E(CDIH)=14.413 E(NCS )=0.000 E(NOE )=81.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5914.440 E(kin)=7059.499 temperature=400.462 | | Etotal =-12973.939 grad(E)=31.173 E(BOND)=2394.464 E(ANGL)=1915.123 | | E(DIHE)=2868.739 E(IMPR)=316.274 E(VDW )=639.551 E(ELEC)=-21217.979 | | E(HARM)=0.000 E(CDIH)=16.031 E(NCS )=0.000 E(NOE )=93.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.018 E(kin)=39.612 temperature=2.247 | | Etotal =46.529 grad(E)=0.183 E(BOND)=42.121 E(ANGL)=26.088 | | E(DIHE)=8.457 E(IMPR)=8.312 E(VDW )=33.011 E(ELEC)=47.863 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=7.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5778.345 E(kin)=7080.015 temperature=401.626 | | Etotal =-12858.360 grad(E)=31.273 E(BOND)=2401.683 E(ANGL)=1935.145 | | E(DIHE)=2866.263 E(IMPR)=321.777 E(VDW )=606.554 E(ELEC)=-21098.307 | | E(HARM)=0.000 E(CDIH)=15.427 E(NCS )=0.000 E(NOE )=93.098 | | 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 150 steps ----------------------- | E(kin)+E(total)=186.150 E(kin)=53.723 temperature=3.048 | | Etotal =159.234 grad(E)=0.257 E(BOND)=43.266 E(ANGL)=45.590 | | E(DIHE)=10.007 E(IMPR)=20.531 E(VDW )=51.115 E(ELEC)=135.923 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=6.884 | | 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 754159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5922.029 E(kin)=7089.497 temperature=402.164 | | Etotal =-13011.526 grad(E)=30.917 E(BOND)=2369.496 E(ANGL)=1871.505 | | E(DIHE)=2860.254 E(IMPR)=326.631 E(VDW )=698.584 E(ELEC)=-21245.200 | | E(HARM)=0.000 E(CDIH)=13.068 E(NCS )=0.000 E(NOE )=94.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5937.302 E(kin)=7051.387 temperature=400.002 | | Etotal =-12988.688 grad(E)=31.114 E(BOND)=2386.379 E(ANGL)=1901.600 | | E(DIHE)=2866.643 E(IMPR)=326.067 E(VDW )=708.409 E(ELEC)=-21292.264 | | E(HARM)=0.000 E(CDIH)=16.074 E(NCS )=0.000 E(NOE )=98.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.771 E(kin)=34.191 temperature=1.940 | | Etotal =34.279 grad(E)=0.119 E(BOND)=39.523 E(ANGL)=29.038 | | E(DIHE)=8.765 E(IMPR)=11.565 E(VDW )=29.365 E(ELEC)=34.826 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=8.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5818.084 E(kin)=7072.858 temperature=401.220 | | Etotal =-12890.942 grad(E)=31.233 E(BOND)=2397.857 E(ANGL)=1926.759 | | E(DIHE)=2866.358 E(IMPR)=322.850 E(VDW )=632.018 E(ELEC)=-21146.796 | | E(HARM)=0.000 E(CDIH)=15.589 E(NCS )=0.000 E(NOE )=94.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.446 E(kin)=51.094 temperature=2.898 | | Etotal =149.984 grad(E)=0.241 E(BOND)=42.876 E(ANGL)=44.504 | | E(DIHE)=9.713 E(IMPR)=18.789 E(VDW )=64.190 E(ELEC)=145.647 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=7.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.06044 0.00313 0.02955 ang. mom. [amu A/ps] :-122845.95673 -37290.73655 97475.90694 kin. ener. [Kcal/mol] : 1.60298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6364.432 E(kin)=6500.117 temperature=368.730 | | Etotal =-12864.549 grad(E)=30.777 E(BOND)=2331.651 E(ANGL)=1925.675 | | E(DIHE)=2860.254 E(IMPR)=457.283 E(VDW )=698.584 E(ELEC)=-21245.200 | | E(HARM)=0.000 E(CDIH)=13.068 E(NCS )=0.000 E(NOE )=94.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 754398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6790.487 E(kin)=6572.030 temperature=372.810 | | Etotal =-13362.517 grad(E)=30.292 E(BOND)=2307.408 E(ANGL)=1825.823 | | E(DIHE)=2875.125 E(IMPR)=335.795 E(VDW )=699.360 E(ELEC)=-21514.812 | | E(HARM)=0.000 E(CDIH)=14.299 E(NCS )=0.000 E(NOE )=94.484 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6581.548 E(kin)=6664.523 temperature=378.057 | | Etotal =-13246.071 grad(E)=30.203 E(BOND)=2287.059 E(ANGL)=1827.515 | | E(DIHE)=2887.504 E(IMPR)=356.844 E(VDW )=701.161 E(ELEC)=-21416.040 | | E(HARM)=0.000 E(CDIH)=15.241 E(NCS )=0.000 E(NOE )=94.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.290 E(kin)=52.840 temperature=2.997 | | Etotal =155.468 grad(E)=0.252 E(BOND)=38.339 E(ANGL)=35.302 | | E(DIHE)=11.900 E(IMPR)=31.529 E(VDW )=22.373 E(ELEC)=93.576 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=5.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6869.568 E(kin)=6563.348 temperature=372.317 | | Etotal =-13432.916 grad(E)=29.929 E(BOND)=2244.461 E(ANGL)=1791.796 | | E(DIHE)=2872.387 E(IMPR)=312.247 E(VDW )=753.641 E(ELEC)=-21503.749 | | E(HARM)=0.000 E(CDIH)=11.922 E(NCS )=0.000 E(NOE )=84.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6872.347 E(kin)=6618.571 temperature=375.450 | | Etotal =-13490.918 grad(E)=29.899 E(BOND)=2259.244 E(ANGL)=1789.575 | | E(DIHE)=2868.154 E(IMPR)=327.744 E(VDW )=706.819 E(ELEC)=-21550.196 | | E(HARM)=0.000 E(CDIH)=16.119 E(NCS )=0.000 E(NOE )=91.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.610 E(kin)=40.875 temperature=2.319 | | Etotal =41.822 grad(E)=0.139 E(BOND)=27.157 E(ANGL)=27.819 | | E(DIHE)=10.510 E(IMPR)=8.181 E(VDW )=30.907 E(ELEC)=35.320 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=5.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6726.947 E(kin)=6641.547 temperature=376.753 | | Etotal =-13368.495 grad(E)=30.051 E(BOND)=2273.151 E(ANGL)=1808.545 | | E(DIHE)=2877.829 E(IMPR)=342.294 E(VDW )=703.990 E(ELEC)=-21483.118 | | E(HARM)=0.000 E(CDIH)=15.680 E(NCS )=0.000 E(NOE )=93.135 | | 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 100 steps ----------------------- | E(kin)+E(total)=183.936 E(kin)=52.529 temperature=2.980 | | Etotal =167.174 grad(E)=0.254 E(BOND)=36.015 E(ANGL)=37.013 | | E(DIHE)=14.821 E(IMPR)=27.243 E(VDW )=27.127 E(ELEC)=97.475 | | E(HARM)=0.000 E(CDIH)=3.910 E(NCS )=0.000 E(NOE )=5.793 | | 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 755493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6868.593 E(kin)=6613.495 temperature=375.162 | | Etotal =-13482.088 grad(E)=29.940 E(BOND)=2229.541 E(ANGL)=1751.373 | | E(DIHE)=2852.520 E(IMPR)=320.359 E(VDW )=629.036 E(ELEC)=-21365.957 | | E(HARM)=0.000 E(CDIH)=20.344 E(NCS )=0.000 E(NOE )=80.695 | | 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)=-6838.925 E(kin)=6612.955 temperature=375.131 | | Etotal =-13451.880 grad(E)=29.900 E(BOND)=2248.296 E(ANGL)=1784.806 | | E(DIHE)=2862.604 E(IMPR)=330.472 E(VDW )=690.131 E(ELEC)=-21477.723 | | E(HARM)=0.000 E(CDIH)=16.599 E(NCS )=0.000 E(NOE )=92.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.365 E(kin)=44.205 temperature=2.508 | | Etotal =51.492 grad(E)=0.182 E(BOND)=32.803 E(ANGL)=31.648 | | E(DIHE)=9.326 E(IMPR)=8.405 E(VDW )=53.365 E(ELEC)=59.893 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=9.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6764.273 E(kin)=6632.017 temperature=376.213 | | Etotal =-13396.290 grad(E)=30.000 E(BOND)=2264.866 E(ANGL)=1800.632 | | E(DIHE)=2872.754 E(IMPR)=338.353 E(VDW )=699.370 E(ELEC)=-21481.320 | | E(HARM)=0.000 E(CDIH)=15.986 E(NCS )=0.000 E(NOE )=93.068 | | 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 150 steps ----------------------- | E(kin)+E(total)=160.217 E(kin)=51.697 temperature=2.933 | | Etotal =145.122 grad(E)=0.243 E(BOND)=36.888 E(ANGL)=37.046 | | E(DIHE)=15.064 E(IMPR)=23.440 E(VDW )=38.504 E(ELEC)=86.813 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=7.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6792.113 E(kin)=6662.778 temperature=377.958 | | Etotal =-13454.891 grad(E)=29.951 E(BOND)=2275.393 E(ANGL)=1784.720 | | E(DIHE)=2844.859 E(IMPR)=315.636 E(VDW )=671.050 E(ELEC)=-21458.033 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=96.213 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6833.468 E(kin)=6602.188 temperature=374.521 | | Etotal =-13435.656 grad(E)=29.902 E(BOND)=2254.281 E(ANGL)=1808.006 | | E(DIHE)=2855.166 E(IMPR)=337.025 E(VDW )=665.113 E(ELEC)=-21463.532 | | E(HARM)=0.000 E(CDIH)=14.619 E(NCS )=0.000 E(NOE )=93.666 | | 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)=50.631 E(kin)=37.408 temperature=2.122 | | Etotal =58.975 grad(E)=0.114 E(BOND)=26.404 E(ANGL)=30.370 | | E(DIHE)=7.274 E(IMPR)=14.510 E(VDW )=31.945 E(ELEC)=32.855 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=6.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6781.572 E(kin)=6624.559 temperature=375.790 | | Etotal =-13406.131 grad(E)=29.976 E(BOND)=2262.220 E(ANGL)=1802.475 | | E(DIHE)=2868.357 E(IMPR)=338.021 E(VDW )=690.806 E(ELEC)=-21476.873 | | E(HARM)=0.000 E(CDIH)=15.644 E(NCS )=0.000 E(NOE )=93.217 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.190 E(kin)=50.210 temperature=2.848 | | Etotal =130.213 grad(E)=0.222 E(BOND)=34.869 E(ANGL)=35.638 | | E(DIHE)=15.538 E(IMPR)=21.564 E(VDW )=39.838 E(ELEC)=77.340 | | E(HARM)=0.000 E(CDIH)=3.737 E(NCS )=0.000 E(NOE )=6.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.01798 0.03941 0.00277 ang. mom. [amu A/ps] : 25376.50120 -89375.59664 -2817.38144 kin. ener. [Kcal/mol] : 0.66574 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7222.136 E(kin)=6086.595 temperature=345.273 | | Etotal =-13308.731 grad(E)=29.900 E(BOND)=2241.028 E(ANGL)=1838.991 | | E(DIHE)=2844.859 E(IMPR)=441.891 E(VDW )=671.050 E(ELEC)=-21458.033 | | E(HARM)=0.000 E(CDIH)=15.270 E(NCS )=0.000 E(NOE )=96.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7645.003 E(kin)=6206.872 temperature=352.096 | | Etotal =-13851.874 grad(E)=29.085 E(BOND)=2136.987 E(ANGL)=1708.147 | | E(DIHE)=2860.626 E(IMPR)=303.477 E(VDW )=745.047 E(ELEC)=-21715.132 | | E(HARM)=0.000 E(CDIH)=18.230 E(NCS )=0.000 E(NOE )=90.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7445.066 E(kin)=6224.197 temperature=353.078 | | Etotal =-13669.263 grad(E)=29.068 E(BOND)=2167.639 E(ANGL)=1739.835 | | E(DIHE)=2853.592 E(IMPR)=341.637 E(VDW )=674.890 E(ELEC)=-21552.789 | | E(HARM)=0.000 E(CDIH)=15.322 E(NCS )=0.000 E(NOE )=90.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.984 E(kin)=46.390 temperature=2.632 | | Etotal =120.577 grad(E)=0.339 E(BOND)=43.284 E(ANGL)=32.078 | | E(DIHE)=11.943 E(IMPR)=38.001 E(VDW )=17.396 E(ELEC)=83.003 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=3.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7863.117 E(kin)=6175.838 temperature=350.335 | | Etotal =-14038.955 grad(E)=28.731 E(BOND)=2149.575 E(ANGL)=1671.873 | | E(DIHE)=2854.874 E(IMPR)=331.345 E(VDW )=783.615 E(ELEC)=-21944.475 | | E(HARM)=0.000 E(CDIH)=15.440 E(NCS )=0.000 E(NOE )=98.796 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7750.161 E(kin)=6195.885 temperature=351.472 | | Etotal =-13946.045 grad(E)=28.780 E(BOND)=2135.530 E(ANGL)=1669.273 | | E(DIHE)=2854.135 E(IMPR)=314.241 E(VDW )=790.081 E(ELEC)=-21822.751 | | E(HARM)=0.000 E(CDIH)=16.674 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)=49.237 E(kin)=34.002 temperature=1.929 | | Etotal =62.779 grad(E)=0.175 E(BOND)=38.748 E(ANGL)=28.722 | | E(DIHE)=6.113 E(IMPR)=9.509 E(VDW )=26.746 E(ELEC)=72.004 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=6.600 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7597.613 E(kin)=6210.041 temperature=352.275 | | Etotal =-13807.654 grad(E)=28.924 E(BOND)=2151.584 E(ANGL)=1704.554 | | E(DIHE)=2853.864 E(IMPR)=327.939 E(VDW )=732.486 E(ELEC)=-21687.770 | | E(HARM)=0.000 E(CDIH)=15.998 E(NCS )=0.000 E(NOE )=93.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.656 E(kin)=43.064 temperature=2.443 | | Etotal =168.499 grad(E)=0.306 E(BOND)=44.105 E(ANGL)=46.602 | | E(DIHE)=9.491 E(IMPR)=30.901 E(VDW )=61.856 E(ELEC)=155.746 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=6.194 | | 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 757422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7941.597 E(kin)=6192.500 temperature=351.280 | | Etotal =-14134.098 grad(E)=28.404 E(BOND)=2174.774 E(ANGL)=1676.737 | | E(DIHE)=2865.419 E(IMPR)=309.570 E(VDW )=708.041 E(ELEC)=-21975.934 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=100.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7919.601 E(kin)=6178.911 temperature=350.509 | | Etotal =-14098.512 grad(E)=28.584 E(BOND)=2121.954 E(ANGL)=1682.700 | | E(DIHE)=2854.523 E(IMPR)=320.601 E(VDW )=777.492 E(ELEC)=-21969.243 | | E(HARM)=0.000 E(CDIH)=13.606 E(NCS )=0.000 E(NOE )=99.855 | | 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)=27.158 E(kin)=26.847 temperature=1.523 | | Etotal =33.185 grad(E)=0.152 E(BOND)=41.862 E(ANGL)=26.356 | | E(DIHE)=6.232 E(IMPR)=14.078 E(VDW )=41.877 E(ELEC)=48.135 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=4.132 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7704.943 E(kin)=6199.664 temperature=351.687 | | Etotal =-13904.607 grad(E)=28.811 E(BOND)=2141.708 E(ANGL)=1697.269 | | E(DIHE)=2854.084 E(IMPR)=325.493 E(VDW )=747.488 E(ELEC)=-21781.594 | | E(HARM)=0.000 E(CDIH)=15.201 E(NCS )=0.000 E(NOE )=95.746 | | 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 150 steps ----------------------- | E(kin)+E(total)=210.537 E(kin)=41.133 temperature=2.333 | | Etotal =195.179 grad(E)=0.309 E(BOND)=45.564 E(ANGL)=42.255 | | E(DIHE)=8.550 E(IMPR)=26.732 E(VDW )=59.879 E(ELEC)=185.875 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=6.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7832.970 E(kin)=6229.667 temperature=353.389 | | Etotal =-14062.636 grad(E)=28.580 E(BOND)=2158.098 E(ANGL)=1699.536 | | E(DIHE)=2866.028 E(IMPR)=317.630 E(VDW )=721.625 E(ELEC)=-21945.891 | | E(HARM)=0.000 E(CDIH)=10.612 E(NCS )=0.000 E(NOE )=109.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7881.168 E(kin)=6157.785 temperature=349.311 | | Etotal =-14038.953 grad(E)=28.661 E(BOND)=2129.317 E(ANGL)=1687.746 | | E(DIHE)=2877.887 E(IMPR)=317.706 E(VDW )=726.292 E(ELEC)=-21886.144 | | E(HARM)=0.000 E(CDIH)=14.289 E(NCS )=0.000 E(NOE )=93.954 | | 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)=50.718 E(kin)=36.984 temperature=2.098 | | Etotal =57.008 grad(E)=0.142 E(BOND)=37.140 E(ANGL)=24.100 | | E(DIHE)=16.294 E(IMPR)=8.933 E(VDW )=16.860 E(ELEC)=38.381 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=7.524 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7748.999 E(kin)=6189.195 temperature=351.093 | | Etotal =-13938.193 grad(E)=28.773 E(BOND)=2138.610 E(ANGL)=1694.889 | | E(DIHE)=2860.034 E(IMPR)=323.546 E(VDW )=742.189 E(ELEC)=-21807.732 | | E(HARM)=0.000 E(CDIH)=14.973 E(NCS )=0.000 E(NOE )=95.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.275 E(kin)=44.043 temperature=2.498 | | Etotal =181.019 grad(E)=0.285 E(BOND)=43.940 E(ANGL)=38.747 | | E(DIHE)=15.081 E(IMPR)=23.817 E(VDW )=53.333 E(ELEC)=168.315 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=6.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.03908 -0.01814 0.01960 ang. mom. [amu A/ps] : 306136.68617 407616.75111 -66029.26317 kin. ener. [Kcal/mol] : 0.79163 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8154.175 E(kin)=5765.246 temperature=327.044 | | Etotal =-13919.421 grad(E)=28.594 E(BOND)=2122.642 E(ANGL)=1751.155 | | E(DIHE)=2866.028 E(IMPR)=444.682 E(VDW )=721.625 E(ELEC)=-21945.891 | | E(HARM)=0.000 E(CDIH)=10.612 E(NCS )=0.000 E(NOE )=109.726 | | 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 759906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8668.604 E(kin)=5706.004 temperature=323.683 | | Etotal =-14374.608 grad(E)=27.932 E(BOND)=2070.062 E(ANGL)=1645.381 | | E(DIHE)=2857.377 E(IMPR)=305.491 E(VDW )=709.872 E(ELEC)=-22067.981 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=97.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8484.050 E(kin)=5791.192 temperature=328.515 | | Etotal =-14275.242 grad(E)=28.128 E(BOND)=2062.919 E(ANGL)=1627.227 | | E(DIHE)=2874.682 E(IMPR)=319.278 E(VDW )=711.764 E(ELEC)=-21987.501 | | E(HARM)=0.000 E(CDIH)=13.886 E(NCS )=0.000 E(NOE )=102.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.394 E(kin)=50.295 temperature=2.853 | | Etotal =125.485 grad(E)=0.208 E(BOND)=41.146 E(ANGL)=39.286 | | E(DIHE)=10.840 E(IMPR)=28.673 E(VDW )=19.385 E(ELEC)=46.204 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=7.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8915.255 E(kin)=5731.793 temperature=325.146 | | Etotal =-14647.048 grad(E)=27.621 E(BOND)=2075.352 E(ANGL)=1482.053 | | E(DIHE)=2866.956 E(IMPR)=284.020 E(VDW )=820.063 E(ELEC)=-22290.123 | | E(HARM)=0.000 E(CDIH)=13.360 E(NCS )=0.000 E(NOE )=101.273 | | 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)=-8818.127 E(kin)=5759.851 temperature=326.738 | | Etotal =-14577.978 grad(E)=27.702 E(BOND)=2030.381 E(ANGL)=1555.760 | | E(DIHE)=2869.192 E(IMPR)=302.668 E(VDW )=767.778 E(ELEC)=-22214.871 | | E(HARM)=0.000 E(CDIH)=13.522 E(NCS )=0.000 E(NOE )=97.593 | | 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)=80.961 E(kin)=44.820 temperature=2.543 | | Etotal =79.135 grad(E)=0.256 E(BOND)=46.317 E(ANGL)=36.139 | | E(DIHE)=7.790 E(IMPR)=16.665 E(VDW )=33.609 E(ELEC)=86.490 | | E(HARM)=0.000 E(CDIH)=3.197 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 100 steps ----------------------------- | E(kin)+E(total)=-8651.089 E(kin)=5775.521 temperature=327.626 | | Etotal =-14426.610 grad(E)=27.915 E(BOND)=2046.650 E(ANGL)=1591.494 | | E(DIHE)=2871.937 E(IMPR)=310.973 E(VDW )=739.771 E(ELEC)=-22101.186 | | E(HARM)=0.000 E(CDIH)=13.704 E(NCS )=0.000 E(NOE )=100.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.601 E(kin)=50.148 temperature=2.845 | | Etotal =184.165 grad(E)=0.316 E(BOND)=46.731 E(ANGL)=51.977 | | E(DIHE)=9.830 E(IMPR)=24.878 E(VDW )=39.205 E(ELEC)=133.162 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=8.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8866.507 E(kin)=5702.700 temperature=323.496 | | Etotal =-14569.207 grad(E)=27.704 E(BOND)=2039.082 E(ANGL)=1558.915 | | E(DIHE)=2863.603 E(IMPR)=311.786 E(VDW )=882.664 E(ELEC)=-22328.316 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=91.163 | | 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)=-8922.218 E(kin)=5722.726 temperature=324.632 | | Etotal =-14644.944 grad(E)=27.541 E(BOND)=2011.165 E(ANGL)=1548.057 | | E(DIHE)=2858.791 E(IMPR)=297.283 E(VDW )=861.243 E(ELEC)=-22331.088 | | E(HARM)=0.000 E(CDIH)=15.103 E(NCS )=0.000 E(NOE )=94.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.503 E(kin)=35.413 temperature=2.009 | | Etotal =45.184 grad(E)=0.203 E(BOND)=37.476 E(ANGL)=24.676 | | E(DIHE)=4.272 E(IMPR)=14.083 E(VDW )=16.484 E(ELEC)=46.424 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=5.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8741.465 E(kin)=5757.923 temperature=326.628 | | Etotal =-14499.388 grad(E)=27.790 E(BOND)=2034.822 E(ANGL)=1577.015 | | E(DIHE)=2867.555 E(IMPR)=306.410 E(VDW )=780.262 E(ELEC)=-22177.820 | | E(HARM)=0.000 E(CDIH)=14.170 E(NCS )=0.000 E(NOE )=98.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.725 E(kin)=52.096 temperature=2.955 | | Etotal =184.079 grad(E)=0.334 E(BOND)=46.945 E(ANGL)=49.228 | | E(DIHE)=10.436 E(IMPR)=22.811 E(VDW )=66.289 E(ELEC)=155.837 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=8.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8919.395 E(kin)=5702.049 temperature=323.459 | | Etotal =-14621.444 grad(E)=27.751 E(BOND)=2021.526 E(ANGL)=1581.095 | | E(DIHE)=2847.982 E(IMPR)=323.552 E(VDW )=714.823 E(ELEC)=-22216.931 | | E(HARM)=0.000 E(CDIH)=15.375 E(NCS )=0.000 E(NOE )=91.135 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8946.602 E(kin)=5736.127 temperature=325.392 | | Etotal =-14682.729 grad(E)=27.461 E(BOND)=2010.680 E(ANGL)=1551.451 | | E(DIHE)=2861.329 E(IMPR)=313.196 E(VDW )=831.278 E(ELEC)=-22359.343 | | E(HARM)=0.000 E(CDIH)=14.571 E(NCS )=0.000 E(NOE )=94.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.246 E(kin)=42.047 temperature=2.385 | | Etotal =42.353 grad(E)=0.239 E(BOND)=38.671 E(ANGL)=22.854 | | E(DIHE)=10.131 E(IMPR)=19.868 E(VDW )=59.506 E(ELEC)=74.760 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=5.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8792.749 E(kin)=5752.474 temperature=326.319 | | Etotal =-14545.223 grad(E)=27.708 E(BOND)=2028.786 E(ANGL)=1570.624 | | E(DIHE)=2865.998 E(IMPR)=308.107 E(VDW )=793.016 E(ELEC)=-22223.201 | | E(HARM)=0.000 E(CDIH)=14.270 E(NCS )=0.000 E(NOE )=97.177 | | 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 200 steps ----------------------- | E(kin)+E(total)=205.196 E(kin)=50.661 temperature=2.874 | | Etotal =179.345 grad(E)=0.344 E(BOND)=46.217 E(ANGL)=45.504 | | E(DIHE)=10.706 E(IMPR)=22.307 E(VDW )=68.330 E(ELEC)=160.591 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=7.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.05349 0.03611 -0.02505 ang. mom. [amu A/ps] : -72076.50197 231763.70812 125728.11744 kin. ener. [Kcal/mol] : 1.69350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9161.743 E(kin)=5316.283 temperature=301.575 | | Etotal =-14478.026 grad(E)=27.909 E(BOND)=1990.943 E(ANGL)=1628.822 | | E(DIHE)=2847.982 E(IMPR)=449.826 E(VDW )=714.823 E(ELEC)=-22216.931 | | E(HARM)=0.000 E(CDIH)=15.375 E(NCS )=0.000 E(NOE )=91.135 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9722.905 E(kin)=5282.320 temperature=299.649 | | Etotal =-15005.225 grad(E)=27.101 E(BOND)=1972.206 E(ANGL)=1498.612 | | E(DIHE)=2884.309 E(IMPR)=298.090 E(VDW )=823.447 E(ELEC)=-22582.623 | | E(HARM)=0.000 E(CDIH)=8.175 E(NCS )=0.000 E(NOE )=92.560 | | 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)=-9538.872 E(kin)=5356.231 temperature=303.842 | | Etotal =-14895.103 grad(E)=27.065 E(BOND)=1935.923 E(ANGL)=1502.952 | | E(DIHE)=2873.397 E(IMPR)=319.272 E(VDW )=744.877 E(ELEC)=-22382.065 | | E(HARM)=0.000 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=97.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.648 E(kin)=50.360 temperature=2.857 | | Etotal =141.386 grad(E)=0.254 E(BOND)=34.387 E(ANGL)=50.444 | | E(DIHE)=13.642 E(IMPR)=33.555 E(VDW )=44.682 E(ELEC)=99.271 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=7.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9923.675 E(kin)=5225.587 temperature=296.430 | | Etotal =-15149.262 grad(E)=26.921 E(BOND)=1967.011 E(ANGL)=1508.559 | | E(DIHE)=2873.223 E(IMPR)=289.259 E(VDW )=961.168 E(ELEC)=-22857.689 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=91.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9864.916 E(kin)=5312.215 temperature=301.345 | | Etotal =-15177.132 grad(E)=26.682 E(BOND)=1904.308 E(ANGL)=1473.003 | | E(DIHE)=2872.110 E(IMPR)=300.056 E(VDW )=869.920 E(ELEC)=-22700.591 | | E(HARM)=0.000 E(CDIH)=12.774 E(NCS )=0.000 E(NOE )=91.288 | | 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)=59.718 E(kin)=30.515 temperature=1.731 | | Etotal =45.370 grad(E)=0.163 E(BOND)=26.113 E(ANGL)=27.118 | | E(DIHE)=4.605 E(IMPR)=12.942 E(VDW )=48.423 E(ELEC)=82.416 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=6.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9701.894 E(kin)=5334.223 temperature=302.593 | | Etotal =-15036.117 grad(E)=26.873 E(BOND)=1920.116 E(ANGL)=1487.978 | | E(DIHE)=2872.754 E(IMPR)=309.664 E(VDW )=807.398 E(ELEC)=-22541.328 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=94.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=210.515 E(kin)=47.096 temperature=2.672 | | Etotal =175.810 grad(E)=0.286 E(BOND)=34.381 E(ANGL)=43.177 | | E(DIHE)=10.201 E(IMPR)=27.185 E(VDW )=77.972 E(ELEC)=183.544 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=7.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9998.805 E(kin)=5289.650 temperature=300.065 | | Etotal =-15288.455 grad(E)=26.411 E(BOND)=1923.531 E(ANGL)=1419.921 | | E(DIHE)=2867.397 E(IMPR)=281.930 E(VDW )=1074.171 E(ELEC)=-22960.926 | | E(HARM)=0.000 E(CDIH)=10.691 E(NCS )=0.000 E(NOE )=94.830 | | 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)=-9965.578 E(kin)=5298.562 temperature=300.570 | | Etotal =-15264.139 grad(E)=26.548 E(BOND)=1909.474 E(ANGL)=1459.743 | | E(DIHE)=2862.397 E(IMPR)=294.784 E(VDW )=993.089 E(ELEC)=-22894.549 | | E(HARM)=0.000 E(CDIH)=13.529 E(NCS )=0.000 E(NOE )=97.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.633 E(kin)=31.789 temperature=1.803 | | Etotal =42.463 grad(E)=0.203 E(BOND)=24.314 E(ANGL)=28.516 | | E(DIHE)=9.130 E(IMPR)=16.162 E(VDW )=34.266 E(ELEC)=34.616 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=7.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9789.789 E(kin)=5322.336 temperature=301.919 | | Etotal =-15112.125 grad(E)=26.765 E(BOND)=1916.568 E(ANGL)=1478.566 | | E(DIHE)=2869.301 E(IMPR)=304.704 E(VDW )=869.295 E(ELEC)=-22659.068 | | E(HARM)=0.000 E(CDIH)=13.256 E(NCS )=0.000 E(NOE )=95.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.008 E(kin)=45.805 temperature=2.598 | | Etotal =181.001 grad(E)=0.303 E(BOND)=31.784 E(ANGL)=41.122 | | E(DIHE)=11.000 E(IMPR)=25.079 E(VDW )=110.031 E(ELEC)=224.908 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=7.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 769798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10024.092 E(kin)=5315.266 temperature=301.518 | | Etotal =-15339.358 grad(E)=26.098 E(BOND)=1895.154 E(ANGL)=1445.295 | | E(DIHE)=2877.759 E(IMPR)=308.864 E(VDW )=976.857 E(ELEC)=-22951.272 | | E(HARM)=0.000 E(CDIH)=9.037 E(NCS )=0.000 E(NOE )=98.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9994.112 E(kin)=5291.757 temperature=300.184 | | Etotal =-15285.869 grad(E)=26.483 E(BOND)=1902.327 E(ANGL)=1465.951 | | E(DIHE)=2872.642 E(IMPR)=293.735 E(VDW )=1033.442 E(ELEC)=-22960.064 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=95.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.771 E(kin)=26.925 temperature=1.527 | | Etotal =32.475 grad(E)=0.173 E(BOND)=30.539 E(ANGL)=18.486 | | E(DIHE)=5.821 E(IMPR)=10.956 E(VDW )=39.401 E(ELEC)=22.593 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=6.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9840.869 E(kin)=5314.691 temperature=301.485 | | Etotal =-15155.561 grad(E)=26.694 E(BOND)=1913.008 E(ANGL)=1475.412 | | E(DIHE)=2870.137 E(IMPR)=301.962 E(VDW )=910.332 E(ELEC)=-22734.317 | | E(HARM)=0.000 E(CDIH)=12.653 E(NCS )=0.000 E(NOE )=95.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.783 E(kin)=43.934 temperature=2.492 | | Etotal =174.627 grad(E)=0.302 E(BOND)=32.076 E(ANGL)=37.196 | | E(DIHE)=10.065 E(IMPR)=22.898 E(VDW )=120.500 E(ELEC)=234.633 | | E(HARM)=0.000 E(CDIH)=3.446 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.05701 -0.03473 0.01326 ang. mom. [amu A/ps] : 20546.57853-193454.90780 149536.49370 kin. ener. [Kcal/mol] : 1.63697 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10291.189 E(kin)=4937.805 temperature=280.106 | | Etotal =-15228.993 grad(E)=26.349 E(BOND)=1863.936 E(ANGL)=1489.436 | | E(DIHE)=2877.759 E(IMPR)=406.306 E(VDW )=976.857 E(ELEC)=-22951.272 | | E(HARM)=0.000 E(CDIH)=9.037 E(NCS )=0.000 E(NOE )=98.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10806.400 E(kin)=4909.907 temperature=278.523 | | Etotal =-15716.307 grad(E)=25.469 E(BOND)=1779.871 E(ANGL)=1357.661 | | E(DIHE)=2861.456 E(IMPR)=306.115 E(VDW )=1003.749 E(ELEC)=-23138.533 | | E(HARM)=0.000 E(CDIH)=13.503 E(NCS )=0.000 E(NOE )=99.870 | | 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)=-10634.314 E(kin)=4910.305 temperature=278.546 | | Etotal =-15544.619 grad(E)=25.885 E(BOND)=1810.673 E(ANGL)=1407.723 | | E(DIHE)=2882.623 E(IMPR)=298.250 E(VDW )=953.734 E(ELEC)=-23009.756 | | E(HARM)=0.000 E(CDIH)=12.990 E(NCS )=0.000 E(NOE )=99.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.365 E(kin)=43.499 temperature=2.468 | | Etotal =113.999 grad(E)=0.224 E(BOND)=30.094 E(ANGL)=36.434 | | E(DIHE)=10.261 E(IMPR)=15.928 E(VDW )=30.196 E(ELEC)=61.261 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=3.971 | | 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 771402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10943.572 E(kin)=4867.984 temperature=276.145 | | Etotal =-15811.555 grad(E)=25.716 E(BOND)=1807.795 E(ANGL)=1377.015 | | E(DIHE)=2851.313 E(IMPR)=250.605 E(VDW )=1034.618 E(ELEC)=-23241.583 | | E(HARM)=0.000 E(CDIH)=13.660 E(NCS )=0.000 E(NOE )=95.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10903.040 E(kin)=4864.671 temperature=275.957 | | Etotal =-15767.711 grad(E)=25.575 E(BOND)=1788.947 E(ANGL)=1370.664 | | E(DIHE)=2849.088 E(IMPR)=287.809 E(VDW )=987.658 E(ELEC)=-23164.852 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=99.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.568 E(kin)=27.030 temperature=1.533 | | Etotal =40.603 grad(E)=0.156 E(BOND)=28.501 E(ANGL)=18.414 | | E(DIHE)=4.963 E(IMPR)=13.611 E(VDW )=37.042 E(ELEC)=44.390 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10768.677 E(kin)=4887.488 temperature=277.251 | | Etotal =-15656.165 grad(E)=25.730 E(BOND)=1799.810 E(ANGL)=1389.193 | | E(DIHE)=2865.856 E(IMPR)=293.029 E(VDW )=970.696 E(ELEC)=-23087.304 | | E(HARM)=0.000 E(CDIH)=13.056 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 100 steps ----------------------- | E(kin)+E(total)=172.984 E(kin)=42.802 temperature=2.428 | | Etotal =140.587 grad(E)=0.248 E(BOND)=31.257 E(ANGL)=34.301 | | E(DIHE)=18.604 E(IMPR)=15.707 E(VDW )=37.811 E(ELEC)=94.209 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=5.223 | | 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 771734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10995.278 E(kin)=4879.270 temperature=276.785 | | Etotal =-15874.548 grad(E)=25.057 E(BOND)=1756.226 E(ANGL)=1346.141 | | E(DIHE)=2865.998 E(IMPR)=274.536 E(VDW )=930.063 E(ELEC)=-23144.551 | | E(HARM)=0.000 E(CDIH)=11.367 E(NCS )=0.000 E(NOE )=85.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11013.250 E(kin)=4852.888 temperature=275.289 | | Etotal =-15866.138 grad(E)=25.391 E(BOND)=1778.128 E(ANGL)=1352.577 | | E(DIHE)=2851.488 E(IMPR)=279.378 E(VDW )=983.907 E(ELEC)=-23217.383 | | E(HARM)=0.000 E(CDIH)=11.741 E(NCS )=0.000 E(NOE )=94.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.847 E(kin)=31.273 temperature=1.774 | | Etotal =31.622 grad(E)=0.224 E(BOND)=38.162 E(ANGL)=24.048 | | E(DIHE)=8.629 E(IMPR)=8.729 E(VDW )=26.339 E(ELEC)=37.503 | | E(HARM)=0.000 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=7.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10850.201 E(kin)=4875.955 temperature=276.597 | | Etotal =-15726.156 grad(E)=25.617 E(BOND)=1792.582 E(ANGL)=1376.988 | | E(DIHE)=2861.066 E(IMPR)=288.479 E(VDW )=975.100 E(ELEC)=-23130.664 | | E(HARM)=0.000 E(CDIH)=12.618 E(NCS )=0.000 E(NOE )=97.675 | | 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 150 steps ----------------------- | E(kin)+E(total)=182.799 E(kin)=42.584 temperature=2.416 | | Etotal =152.667 grad(E)=0.288 E(BOND)=35.231 E(ANGL)=35.708 | | E(DIHE)=17.362 E(IMPR)=15.208 E(VDW )=34.974 E(ELEC)=100.727 | | E(HARM)=0.000 E(CDIH)=2.799 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 772976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11006.068 E(kin)=4877.132 temperature=276.664 | | Etotal =-15883.200 grad(E)=25.548 E(BOND)=1808.461 E(ANGL)=1350.354 | | E(DIHE)=2862.022 E(IMPR)=279.178 E(VDW )=978.420 E(ELEC)=-23269.501 | | E(HARM)=0.000 E(CDIH)=11.141 E(NCS )=0.000 E(NOE )=96.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10978.861 E(kin)=4850.395 temperature=275.147 | | Etotal =-15829.256 grad(E)=25.447 E(BOND)=1775.557 E(ANGL)=1359.958 | | E(DIHE)=2865.871 E(IMPR)=283.262 E(VDW )=989.366 E(ELEC)=-23214.845 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=98.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.787 E(kin)=34.026 temperature=1.930 | | Etotal =36.690 grad(E)=0.214 E(BOND)=27.540 E(ANGL)=28.626 | | E(DIHE)=6.775 E(IMPR)=16.112 E(VDW )=27.874 E(ELEC)=57.944 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=8.271 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10882.366 E(kin)=4869.565 temperature=276.235 | | Etotal =-15751.931 grad(E)=25.575 E(BOND)=1788.326 E(ANGL)=1372.731 | | E(DIHE)=2862.267 E(IMPR)=287.174 E(VDW )=978.666 E(ELEC)=-23151.709 | | E(HARM)=0.000 E(CDIH)=12.665 E(NCS )=0.000 E(NOE )=97.948 | | 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 200 steps ----------------------- | E(kin)+E(total)=167.988 E(kin)=42.095 temperature=2.388 | | Etotal =140.748 grad(E)=0.282 E(BOND)=34.277 E(ANGL)=34.865 | | E(DIHE)=15.553 E(IMPR)=15.604 E(VDW )=33.908 E(ELEC)=98.881 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=7.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.01224 0.01935 -0.00830 ang. mom. [amu A/ps] : 882.23619 -39077.58087-147292.82858 kin. ener. [Kcal/mol] : 0.20955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11501.131 E(kin)=4278.737 temperature=242.719 | | Etotal =-15779.868 grad(E)=25.960 E(BOND)=1782.066 E(ANGL)=1391.220 | | E(DIHE)=2862.022 E(IMPR)=368.038 E(VDW )=978.420 E(ELEC)=-23269.501 | | E(HARM)=0.000 E(CDIH)=11.141 E(NCS )=0.000 E(NOE )=96.726 | | 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 775734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11836.063 E(kin)=4410.896 temperature=250.216 | | Etotal =-16246.959 grad(E)=25.077 E(BOND)=1697.788 E(ANGL)=1295.150 | | E(DIHE)=2877.919 E(IMPR)=260.684 E(VDW )=967.629 E(ELEC)=-23445.240 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=86.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11705.026 E(kin)=4450.024 temperature=252.435 | | Etotal =-16155.050 grad(E)=25.136 E(BOND)=1724.293 E(ANGL)=1263.657 | | E(DIHE)=2867.934 E(IMPR)=268.577 E(VDW )=958.935 E(ELEC)=-23344.156 | | E(HARM)=0.000 E(CDIH)=12.225 E(NCS )=0.000 E(NOE )=93.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.656 E(kin)=43.450 temperature=2.465 | | Etotal =121.489 grad(E)=0.215 E(BOND)=29.078 E(ANGL)=35.321 | | E(DIHE)=5.824 E(IMPR)=18.880 E(VDW )=18.759 E(ELEC)=64.837 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=6.570 | | 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 776115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12039.334 E(kin)=4440.983 temperature=251.922 | | Etotal =-16480.317 grad(E)=24.606 E(BOND)=1723.205 E(ANGL)=1222.042 | | E(DIHE)=2847.796 E(IMPR)=259.293 E(VDW )=1097.599 E(ELEC)=-23740.282 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=100.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11936.570 E(kin)=4432.481 temperature=251.440 | | Etotal =-16369.051 grad(E)=24.819 E(BOND)=1718.273 E(ANGL)=1238.102 | | E(DIHE)=2859.500 E(IMPR)=253.006 E(VDW )=1018.888 E(ELEC)=-23558.250 | | E(HARM)=0.000 E(CDIH)=11.850 E(NCS )=0.000 E(NOE )=89.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.213 E(kin)=23.978 temperature=1.360 | | Etotal =55.786 grad(E)=0.139 E(BOND)=21.616 E(ANGL)=19.046 | | E(DIHE)=10.061 E(IMPR)=11.822 E(VDW )=41.932 E(ELEC)=84.465 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=8.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11820.798 E(kin)=4441.252 temperature=251.938 | | Etotal =-16262.051 grad(E)=24.978 E(BOND)=1721.283 E(ANGL)=1250.880 | | E(DIHE)=2863.717 E(IMPR)=260.792 E(VDW )=988.912 E(ELEC)=-23451.203 | | E(HARM)=0.000 E(CDIH)=12.038 E(NCS )=0.000 E(NOE )=91.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.341 E(kin)=36.171 temperature=2.052 | | Etotal =142.776 grad(E)=0.241 E(BOND)=25.796 E(ANGL)=31.120 | | E(DIHE)=9.239 E(IMPR)=17.571 E(VDW )=44.200 E(ELEC)=130.874 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=7.822 | | 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 778019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12084.384 E(kin)=4452.669 temperature=252.585 | | Etotal =-16537.053 grad(E)=24.364 E(BOND)=1648.479 E(ANGL)=1233.944 | | E(DIHE)=2875.261 E(IMPR)=247.922 E(VDW )=1134.658 E(ELEC)=-23783.545 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=101.000 | | 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)=-12079.438 E(kin)=4412.671 temperature=250.316 | | Etotal =-16492.109 grad(E)=24.614 E(BOND)=1699.864 E(ANGL)=1217.377 | | E(DIHE)=2865.597 E(IMPR)=253.468 E(VDW )=1120.284 E(ELEC)=-23756.124 | | E(HARM)=0.000 E(CDIH)=9.804 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)=13.923 E(kin)=27.890 temperature=1.582 | | Etotal =25.873 grad(E)=0.124 E(BOND)=21.911 E(ANGL)=12.995 | | E(DIHE)=8.009 E(IMPR)=8.426 E(VDW )=16.544 E(ELEC)=23.705 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=4.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11907.012 E(kin)=4431.725 temperature=251.397 | | Etotal =-16338.737 grad(E)=24.857 E(BOND)=1714.143 E(ANGL)=1239.712 | | E(DIHE)=2864.344 E(IMPR)=258.350 E(VDW )=1032.703 E(ELEC)=-23552.843 | | E(HARM)=0.000 E(CDIH)=11.293 E(NCS )=0.000 E(NOE )=93.561 | | 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)=174.945 E(kin)=36.236 temperature=2.056 | | Etotal =159.921 grad(E)=0.271 E(BOND)=26.563 E(ANGL)=30.844 | | E(DIHE)=8.892 E(IMPR)=15.537 E(VDW )=72.312 E(ELEC)=179.632 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=7.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12146.631 E(kin)=4431.928 temperature=251.409 | | Etotal =-16578.560 grad(E)=24.448 E(BOND)=1695.577 E(ANGL)=1200.797 | | E(DIHE)=2872.837 E(IMPR)=257.626 E(VDW )=1137.224 E(ELEC)=-23849.685 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=98.209 | | 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)=-12141.190 E(kin)=4414.957 temperature=250.446 | | Etotal =-16556.147 grad(E)=24.530 E(BOND)=1701.350 E(ANGL)=1211.221 | | E(DIHE)=2876.210 E(IMPR)=255.253 E(VDW )=1177.274 E(ELEC)=-23881.480 | | E(HARM)=0.000 E(CDIH)=11.220 E(NCS )=0.000 E(NOE )=92.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.662 E(kin)=26.479 temperature=1.502 | | Etotal =29.120 grad(E)=0.112 E(BOND)=17.650 E(ANGL)=17.681 | | E(DIHE)=5.800 E(IMPR)=8.960 E(VDW )=36.819 E(ELEC)=40.667 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=4.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11965.556 E(kin)=4427.533 temperature=251.160 | | Etotal =-16393.089 grad(E)=24.775 E(BOND)=1710.945 E(ANGL)=1232.590 | | E(DIHE)=2867.310 E(IMPR)=257.576 E(VDW )=1068.845 E(ELEC)=-23635.002 | | E(HARM)=0.000 E(CDIH)=11.275 E(NCS )=0.000 E(NOE )=93.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.726 E(kin)=34.825 temperature=1.976 | | Etotal =168.094 grad(E)=0.279 E(BOND)=25.254 E(ANGL)=30.722 | | E(DIHE)=9.701 E(IMPR)=14.245 E(VDW )=90.441 E(ELEC)=211.813 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=6.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00101 0.00094 0.04216 ang. mom. [amu A/ps] : 60154.11789 -77939.55767 28225.52057 kin. ener. [Kcal/mol] : 0.62876 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12518.007 E(kin)=3965.145 temperature=224.930 | | Etotal =-16483.152 grad(E)=25.002 E(BOND)=1669.712 E(ANGL)=1237.633 | | E(DIHE)=2872.837 E(IMPR)=342.063 E(VDW )=1137.224 E(ELEC)=-23849.685 | | E(HARM)=0.000 E(CDIH)=8.855 E(NCS )=0.000 E(NOE )=98.209 | | 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 781837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13034.541 E(kin)=3996.254 temperature=226.694 | | Etotal =-17030.796 grad(E)=23.518 E(BOND)=1610.623 E(ANGL)=1132.561 | | E(DIHE)=2902.862 E(IMPR)=210.970 E(VDW )=1117.753 E(ELEC)=-24106.473 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=94.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12828.083 E(kin)=4029.285 temperature=228.568 | | Etotal =-16857.368 grad(E)=24.108 E(BOND)=1639.191 E(ANGL)=1168.899 | | E(DIHE)=2882.829 E(IMPR)=250.166 E(VDW )=1156.437 E(ELEC)=-24054.130 | | E(HARM)=0.000 E(CDIH)=10.507 E(NCS )=0.000 E(NOE )=88.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.586 E(kin)=38.715 temperature=2.196 | | Etotal =143.026 grad(E)=0.332 E(BOND)=33.052 E(ANGL)=26.169 | | E(DIHE)=10.417 E(IMPR)=17.656 E(VDW )=39.528 E(ELEC)=76.388 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=7.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13110.971 E(kin)=4017.126 temperature=227.878 | | Etotal =-17128.096 grad(E)=23.492 E(BOND)=1618.635 E(ANGL)=1134.251 | | E(DIHE)=2879.821 E(IMPR)=249.591 E(VDW )=1205.910 E(ELEC)=-24320.484 | | E(HARM)=0.000 E(CDIH)=9.668 E(NCS )=0.000 E(NOE )=94.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13068.916 E(kin)=3976.376 temperature=225.567 | | Etotal =-17045.291 grad(E)=23.741 E(BOND)=1611.965 E(ANGL)=1136.341 | | E(DIHE)=2879.962 E(IMPR)=247.107 E(VDW )=1148.816 E(ELEC)=-24173.970 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=93.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.723 E(kin)=21.166 temperature=1.201 | | Etotal =33.139 grad(E)=0.151 E(BOND)=18.883 E(ANGL)=15.162 | | E(DIHE)=9.351 E(IMPR)=8.466 E(VDW )=33.660 E(ELEC)=57.304 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=3.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12948.499 E(kin)=4002.830 temperature=227.068 | | Etotal =-16951.330 grad(E)=23.925 E(BOND)=1625.578 E(ANGL)=1152.620 | | E(DIHE)=2881.396 E(IMPR)=248.636 E(VDW )=1152.627 E(ELEC)=-24114.050 | | E(HARM)=0.000 E(CDIH)=10.645 E(NCS )=0.000 E(NOE )=91.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.328 E(kin)=40.906 temperature=2.320 | | Etotal =140.022 grad(E)=0.317 E(BOND)=30.163 E(ANGL)=26.877 | | E(DIHE)=10.002 E(IMPR)=13.930 E(VDW )=36.909 E(ELEC)=90.276 | | E(HARM)=0.000 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=6.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13123.364 E(kin)=3995.850 temperature=226.672 | | Etotal =-17119.215 grad(E)=23.490 E(BOND)=1643.241 E(ANGL)=1128.110 | | E(DIHE)=2876.484 E(IMPR)=235.088 E(VDW )=1232.924 E(ELEC)=-24331.905 | | E(HARM)=0.000 E(CDIH)=10.732 E(NCS )=0.000 E(NOE )=86.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13123.720 E(kin)=3967.437 temperature=225.060 | | Etotal =-17091.157 grad(E)=23.668 E(BOND)=1616.330 E(ANGL)=1130.290 | | E(DIHE)=2867.637 E(IMPR)=240.168 E(VDW )=1225.415 E(ELEC)=-24270.762 | | E(HARM)=0.000 E(CDIH)=9.638 E(NCS )=0.000 E(NOE )=90.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.695 E(kin)=25.419 temperature=1.442 | | Etotal =25.147 grad(E)=0.152 E(BOND)=19.304 E(ANGL)=17.283 | | E(DIHE)=5.054 E(IMPR)=10.229 E(VDW )=9.606 E(ELEC)=24.699 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=5.449 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13006.906 E(kin)=3991.032 temperature=226.398 | | Etotal =-16997.939 grad(E)=23.839 E(BOND)=1622.495 E(ANGL)=1145.177 | | E(DIHE)=2876.809 E(IMPR)=245.814 E(VDW )=1176.890 E(ELEC)=-24166.287 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=90.855 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.770 E(kin)=40.116 temperature=2.276 | | Etotal =132.764 grad(E)=0.299 E(BOND)=27.382 E(ANGL)=26.305 | | E(DIHE)=10.829 E(IMPR)=13.423 E(VDW )=46.003 E(ELEC)=105.328 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=6.013 | | 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 784270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13159.056 E(kin)=3959.779 temperature=224.625 | | Etotal =-17118.835 grad(E)=23.844 E(BOND)=1649.954 E(ANGL)=1117.027 | | E(DIHE)=2862.621 E(IMPR)=256.441 E(VDW )=1224.891 E(ELEC)=-24327.355 | | E(HARM)=0.000 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=87.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13165.390 E(kin)=3970.837 temperature=225.253 | | Etotal =-17136.227 grad(E)=23.599 E(BOND)=1606.714 E(ANGL)=1135.379 | | E(DIHE)=2861.864 E(IMPR)=246.141 E(VDW )=1202.839 E(ELEC)=-24291.667 | | E(HARM)=0.000 E(CDIH)=11.269 E(NCS )=0.000 E(NOE )=91.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.109 E(kin)=31.408 temperature=1.782 | | Etotal =37.799 grad(E)=0.233 E(BOND)=19.106 E(ANGL)=21.002 | | E(DIHE)=6.522 E(IMPR)=10.924 E(VDW )=27.361 E(ELEC)=21.494 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=5.906 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13046.527 E(kin)=3985.984 temperature=226.112 | | Etotal =-17032.511 grad(E)=23.779 E(BOND)=1618.550 E(ANGL)=1142.727 | | E(DIHE)=2873.073 E(IMPR)=245.895 E(VDW )=1183.377 E(ELEC)=-24197.632 | | E(HARM)=0.000 E(CDIH)=10.550 E(NCS )=0.000 E(NOE )=90.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=155.087 E(kin)=39.116 temperature=2.219 | | Etotal =131.006 grad(E)=0.302 E(BOND)=26.463 E(ANGL)=25.441 | | E(DIHE)=11.852 E(IMPR)=12.845 E(VDW )=43.596 E(ELEC)=106.694 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=5.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.00867 0.00330 0.02531 ang. mom. [amu A/ps] : -58880.36154 156519.54146 58048.73619 kin. ener. [Kcal/mol] : 0.25667 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13610.957 E(kin)=3473.555 temperature=197.043 | | Etotal =-17084.512 grad(E)=23.987 E(BOND)=1626.336 E(ANGL)=1154.485 | | E(DIHE)=2862.621 E(IMPR)=276.923 E(VDW )=1224.891 E(ELEC)=-24327.355 | | E(HARM)=0.000 E(CDIH)=9.597 E(NCS )=0.000 E(NOE )=87.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14043.688 E(kin)=3559.428 temperature=201.915 | | Etotal =-17603.117 grad(E)=22.707 E(BOND)=1590.239 E(ANGL)=997.362 | | E(DIHE)=2869.536 E(IMPR)=218.603 E(VDW )=1229.122 E(ELEC)=-24607.226 | | E(HARM)=0.000 E(CDIH)=12.637 E(NCS )=0.000 E(NOE )=86.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13857.117 E(kin)=3579.739 temperature=203.067 | | Etotal =-17436.856 grad(E)=23.025 E(BOND)=1561.311 E(ANGL)=1055.507 | | E(DIHE)=2869.925 E(IMPR)=228.642 E(VDW )=1187.113 E(ELEC)=-24444.567 | | E(HARM)=0.000 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=93.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.240 E(kin)=30.682 temperature=1.741 | | Etotal =136.466 grad(E)=0.308 E(BOND)=40.582 E(ANGL)=31.251 | | E(DIHE)=6.942 E(IMPR)=8.919 E(VDW )=22.779 E(ELEC)=94.641 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=6.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 787965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14195.735 E(kin)=3547.080 temperature=201.214 | | Etotal =-17742.815 grad(E)=22.246 E(BOND)=1562.883 E(ANGL)=1004.046 | | E(DIHE)=2859.400 E(IMPR)=229.451 E(VDW )=1336.287 E(ELEC)=-24838.299 | | E(HARM)=0.000 E(CDIH)=12.108 E(NCS )=0.000 E(NOE )=91.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14122.959 E(kin)=3543.255 temperature=200.997 | | Etotal =-17666.214 grad(E)=22.613 E(BOND)=1535.672 E(ANGL)=1027.712 | | E(DIHE)=2855.468 E(IMPR)=221.385 E(VDW )=1305.549 E(ELEC)=-24712.007 | | E(HARM)=0.000 E(CDIH)=9.237 E(NCS )=0.000 E(NOE )=90.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.358 E(kin)=22.570 temperature=1.280 | | Etotal =38.668 grad(E)=0.179 E(BOND)=38.246 E(ANGL)=18.632 | | E(DIHE)=8.459 E(IMPR)=8.432 E(VDW )=31.930 E(ELEC)=60.155 | | E(HARM)=0.000 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=5.948 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13990.038 E(kin)=3561.497 temperature=202.032 | | Etotal =-17551.535 grad(E)=22.819 E(BOND)=1548.492 E(ANGL)=1041.610 | | E(DIHE)=2862.697 E(IMPR)=225.014 E(VDW )=1246.331 E(ELEC)=-24578.287 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=91.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.581 E(kin)=32.530 temperature=1.845 | | Etotal =152.349 grad(E)=0.325 E(BOND)=41.463 E(ANGL)=29.241 | | E(DIHE)=10.589 E(IMPR)=9.407 E(VDW )=65.391 E(ELEC)=155.463 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=6.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14240.041 E(kin)=3535.915 temperature=200.581 | | Etotal =-17775.955 grad(E)=22.345 E(BOND)=1546.536 E(ANGL)=1011.720 | | E(DIHE)=2860.558 E(IMPR)=214.484 E(VDW )=1415.641 E(ELEC)=-24935.779 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=99.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14229.397 E(kin)=3531.177 temperature=200.312 | | Etotal =-17760.574 grad(E)=22.456 E(BOND)=1529.871 E(ANGL)=1000.878 | | E(DIHE)=2862.206 E(IMPR)=220.438 E(VDW )=1385.266 E(ELEC)=-24861.325 | | E(HARM)=0.000 E(CDIH)=10.476 E(NCS )=0.000 E(NOE )=91.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.049 E(kin)=23.820 temperature=1.351 | | Etotal =29.495 grad(E)=0.297 E(BOND)=35.065 E(ANGL)=18.242 | | E(DIHE)=6.999 E(IMPR)=6.105 E(VDW )=19.563 E(ELEC)=40.782 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=5.449 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14069.824 E(kin)=3551.390 temperature=201.459 | | Etotal =-17621.215 grad(E)=22.698 E(BOND)=1542.285 E(ANGL)=1028.033 | | E(DIHE)=2862.533 E(IMPR)=223.488 E(VDW )=1292.643 E(ELEC)=-24672.633 | | E(HARM)=0.000 E(CDIH)=10.620 E(NCS )=0.000 E(NOE )=91.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.623 E(kin)=33.149 temperature=1.880 | | Etotal =159.606 grad(E)=0.360 E(BOND)=40.410 E(ANGL)=32.398 | | E(DIHE)=9.546 E(IMPR)=8.722 E(VDW )=85.251 E(ELEC)=185.659 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=5.885 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14181.972 E(kin)=3534.270 temperature=200.488 | | Etotal =-17716.243 grad(E)=22.639 E(BOND)=1580.851 E(ANGL)=1014.533 | | E(DIHE)=2857.814 E(IMPR)=232.796 E(VDW )=1280.951 E(ELEC)=-24782.171 | | E(HARM)=0.000 E(CDIH)=11.654 E(NCS )=0.000 E(NOE )=87.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14199.908 E(kin)=3519.744 temperature=199.664 | | Etotal =-17719.653 grad(E)=22.487 E(BOND)=1527.595 E(ANGL)=1014.476 | | E(DIHE)=2863.301 E(IMPR)=224.731 E(VDW )=1341.176 E(ELEC)=-24791.097 | | E(HARM)=0.000 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=90.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.411 E(kin)=22.064 temperature=1.252 | | Etotal =29.374 grad(E)=0.229 E(BOND)=36.629 E(ANGL)=21.576 | | E(DIHE)=6.659 E(IMPR)=6.693 E(VDW )=53.493 E(ELEC)=76.241 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14102.345 E(kin)=3543.479 temperature=201.010 | | Etotal =-17645.824 grad(E)=22.645 E(BOND)=1538.612 E(ANGL)=1024.644 | | E(DIHE)=2862.725 E(IMPR)=223.799 E(VDW )=1304.776 E(ELEC)=-24702.249 | | E(HARM)=0.000 E(CDIH)=10.412 E(NCS )=0.000 E(NOE )=91.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.856 E(kin)=33.670 temperature=1.910 | | Etotal =145.389 grad(E)=0.344 E(BOND)=40.008 E(ANGL)=30.628 | | E(DIHE)=8.919 E(IMPR)=8.279 E(VDW )=81.289 E(ELEC)=173.021 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=5.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.00858 -0.06266 0.01147 ang. mom. [amu A/ps] : 114438.54894-104134.29927 35107.20891 kin. ener. [Kcal/mol] : 1.46005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14643.050 E(kin)=3049.595 temperature=172.994 | | Etotal =-17692.646 grad(E)=22.715 E(BOND)=1560.061 E(ANGL)=1048.119 | | E(DIHE)=2857.814 E(IMPR)=243.598 E(VDW )=1280.951 E(ELEC)=-24782.171 | | E(HARM)=0.000 E(CDIH)=11.654 E(NCS )=0.000 E(NOE )=87.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15102.310 E(kin)=3107.550 temperature=176.281 | | Etotal =-18209.861 grad(E)=21.186 E(BOND)=1467.229 E(ANGL)=913.072 | | E(DIHE)=2858.313 E(IMPR)=196.832 E(VDW )=1337.434 E(ELEC)=-25078.101 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=87.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14932.898 E(kin)=3141.856 temperature=178.227 | | Etotal =-18074.754 grad(E)=21.349 E(BOND)=1439.707 E(ANGL)=947.024 | | E(DIHE)=2865.256 E(IMPR)=208.995 E(VDW )=1276.132 E(ELEC)=-24911.062 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=88.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.493 E(kin)=42.799 temperature=2.428 | | Etotal =125.884 grad(E)=0.439 E(BOND)=50.094 E(ANGL)=27.918 | | E(DIHE)=4.555 E(IMPR)=10.017 E(VDW )=20.850 E(ELEC)=97.595 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=3.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15264.397 E(kin)=3092.086 temperature=175.404 | | Etotal =-18356.483 grad(E)=20.538 E(BOND)=1474.848 E(ANGL)=879.134 | | E(DIHE)=2857.259 E(IMPR)=209.500 E(VDW )=1420.914 E(ELEC)=-25295.458 | | E(HARM)=0.000 E(CDIH)=11.368 E(NCS )=0.000 E(NOE )=85.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15197.185 E(kin)=3103.781 temperature=176.067 | | Etotal =-18300.966 grad(E)=20.913 E(BOND)=1429.335 E(ANGL)=901.618 | | E(DIHE)=2864.098 E(IMPR)=201.174 E(VDW )=1394.618 E(ELEC)=-25189.019 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=88.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.555 E(kin)=32.092 temperature=1.820 | | Etotal =51.673 grad(E)=0.392 E(BOND)=45.468 E(ANGL)=23.604 | | E(DIHE)=5.026 E(IMPR)=7.538 E(VDW )=31.920 E(ELEC)=70.580 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=3.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15065.042 E(kin)=3122.819 temperature=177.147 | | Etotal =-18187.860 grad(E)=21.131 E(BOND)=1434.521 E(ANGL)=924.321 | | E(DIHE)=2864.677 E(IMPR)=205.084 E(VDW )=1335.375 E(ELEC)=-25050.040 | | E(HARM)=0.000 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=88.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.539 E(kin)=42.347 temperature=2.402 | | Etotal =148.497 grad(E)=0.470 E(BOND)=48.117 E(ANGL)=34.405 | | E(DIHE)=4.831 E(IMPR)=9.689 E(VDW )=65.089 E(ELEC)=162.997 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=3.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15278.439 E(kin)=3086.991 temperature=175.115 | | Etotal =-18365.430 grad(E)=20.383 E(BOND)=1466.357 E(ANGL)=881.880 | | E(DIHE)=2866.890 E(IMPR)=197.069 E(VDW )=1368.427 E(ELEC)=-25249.168 | | E(HARM)=0.000 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=89.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15262.453 E(kin)=3086.061 temperature=175.062 | | Etotal =-18348.513 grad(E)=20.783 E(BOND)=1412.505 E(ANGL)=900.964 | | E(DIHE)=2853.615 E(IMPR)=207.280 E(VDW )=1372.120 E(ELEC)=-25195.861 | | E(HARM)=0.000 E(CDIH)=11.004 E(NCS )=0.000 E(NOE )=89.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.766 E(kin)=21.596 temperature=1.225 | | Etotal =25.756 grad(E)=0.252 E(BOND)=44.232 E(ANGL)=18.555 | | E(DIHE)=8.830 E(IMPR)=9.987 E(VDW )=21.056 E(ELEC)=46.690 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=3.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15130.845 E(kin)=3110.566 temperature=176.452 | | Etotal =-18241.411 grad(E)=21.015 E(BOND)=1427.182 E(ANGL)=916.535 | | E(DIHE)=2860.990 E(IMPR)=205.816 E(VDW )=1347.623 E(ELEC)=-25098.647 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=89.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.668 E(kin)=40.635 temperature=2.305 | | Etotal =143.727 grad(E)=0.442 E(BOND)=47.994 E(ANGL)=32.017 | | E(DIHE)=8.291 E(IMPR)=9.844 E(VDW )=57.203 E(ELEC)=152.197 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=3.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15273.946 E(kin)=3083.468 temperature=174.915 | | Etotal =-18357.414 grad(E)=20.797 E(BOND)=1503.351 E(ANGL)=908.900 | | E(DIHE)=2845.664 E(IMPR)=204.143 E(VDW )=1457.546 E(ELEC)=-25380.418 | | E(HARM)=0.000 E(CDIH)=11.900 E(NCS )=0.000 E(NOE )=91.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15248.552 E(kin)=3085.545 temperature=175.033 | | Etotal =-18334.097 grad(E)=20.808 E(BOND)=1420.345 E(ANGL)=916.220 | | E(DIHE)=2859.316 E(IMPR)=203.447 E(VDW )=1429.335 E(ELEC)=-25267.181 | | E(HARM)=0.000 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=90.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.998 E(kin)=23.930 temperature=1.357 | | Etotal =26.772 grad(E)=0.186 E(BOND)=44.229 E(ANGL)=13.017 | | E(DIHE)=7.077 E(IMPR)=7.666 E(VDW )=31.022 E(ELEC)=61.631 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=2.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15160.272 E(kin)=3104.311 temperature=176.097 | | Etotal =-18264.583 grad(E)=20.963 E(BOND)=1425.473 E(ANGL)=916.457 | | E(DIHE)=2860.571 E(IMPR)=205.224 E(VDW )=1368.051 E(ELEC)=-25140.781 | | E(HARM)=0.000 E(CDIH)=10.797 E(NCS )=0.000 E(NOE )=89.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.049 E(kin)=38.717 temperature=2.196 | | Etotal =131.465 grad(E)=0.404 E(BOND)=47.174 E(ANGL)=28.482 | | E(DIHE)=8.038 E(IMPR)=9.403 E(VDW )=62.822 E(ELEC)=153.780 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=3.441 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.04463 0.01696 0.00153 ang. mom. [amu A/ps] : 22831.10580 97456.00477 168039.32605 kin. ener. [Kcal/mol] : 0.80633 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15689.504 E(kin)=2636.006 temperature=149.532 | | Etotal =-18325.510 grad(E)=20.954 E(BOND)=1492.036 E(ANGL)=940.967 | | E(DIHE)=2845.664 E(IMPR)=215.295 E(VDW )=1457.546 E(ELEC)=-25380.418 | | E(HARM)=0.000 E(CDIH)=11.900 E(NCS )=0.000 E(NOE )=91.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16150.253 E(kin)=2660.442 temperature=150.918 | | Etotal =-18810.695 grad(E)=19.606 E(BOND)=1395.828 E(ANGL)=793.450 | | E(DIHE)=2860.389 E(IMPR)=190.233 E(VDW )=1436.134 E(ELEC)=-25586.100 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=89.613 | | 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)=-15966.901 E(kin)=2700.756 temperature=153.205 | | Etotal =-18667.657 grad(E)=19.883 E(BOND)=1355.387 E(ANGL)=846.363 | | E(DIHE)=2849.359 E(IMPR)=187.537 E(VDW )=1418.120 E(ELEC)=-25429.373 | | E(HARM)=0.000 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=91.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.668 E(kin)=30.682 temperature=1.740 | | Etotal =125.108 grad(E)=0.291 E(BOND)=49.173 E(ANGL)=29.604 | | E(DIHE)=4.439 E(IMPR)=9.253 E(VDW )=20.917 E(ELEC)=96.890 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=3.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16238.737 E(kin)=2661.961 temperature=151.004 | | Etotal =-18900.698 grad(E)=19.193 E(BOND)=1364.020 E(ANGL)=778.718 | | E(DIHE)=2860.221 E(IMPR)=180.375 E(VDW )=1584.464 E(ELEC)=-25765.048 | | E(HARM)=0.000 E(CDIH)=10.109 E(NCS )=0.000 E(NOE )=86.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16201.063 E(kin)=2654.564 temperature=150.585 | | Etotal =-18855.627 grad(E)=19.460 E(BOND)=1333.029 E(ANGL)=805.994 | | E(DIHE)=2856.053 E(IMPR)=183.596 E(VDW )=1518.345 E(ELEC)=-25649.300 | | E(HARM)=0.000 E(CDIH)=10.567 E(NCS )=0.000 E(NOE )=86.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.871 E(kin)=16.718 temperature=0.948 | | Etotal =26.455 grad(E)=0.133 E(BOND)=45.047 E(ANGL)=15.317 | | E(DIHE)=4.415 E(IMPR)=6.576 E(VDW )=47.069 E(ELEC)=79.461 | | E(HARM)=0.000 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=3.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16083.982 E(kin)=2677.660 temperature=151.895 | | Etotal =-18761.642 grad(E)=19.672 E(BOND)=1344.208 E(ANGL)=826.178 | | E(DIHE)=2852.706 E(IMPR)=185.566 E(VDW )=1468.232 E(ELEC)=-25539.336 | | E(HARM)=0.000 E(CDIH)=12.063 E(NCS )=0.000 E(NOE )=88.741 | | 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 100 steps ----------------------- | E(kin)+E(total)=155.927 E(kin)=33.821 temperature=1.919 | | Etotal =130.419 grad(E)=0.310 E(BOND)=48.462 E(ANGL)=31.031 | | E(DIHE)=5.550 E(IMPR)=8.265 E(VDW )=61.950 E(ELEC)=141.219 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16223.032 E(kin)=2632.494 temperature=149.333 | | Etotal =-18855.526 grad(E)=19.439 E(BOND)=1356.806 E(ANGL)=809.159 | | E(DIHE)=2845.914 E(IMPR)=180.157 E(VDW )=1508.787 E(ELEC)=-25654.193 | | E(HARM)=0.000 E(CDIH)=7.729 E(NCS )=0.000 E(NOE )=90.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16252.589 E(kin)=2641.958 temperature=149.870 | | Etotal =-18894.547 grad(E)=19.348 E(BOND)=1330.210 E(ANGL)=800.660 | | E(DIHE)=2854.477 E(IMPR)=178.561 E(VDW )=1538.561 E(ELEC)=-25690.842 | | E(HARM)=0.000 E(CDIH)=7.741 E(NCS )=0.000 E(NOE )=86.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.092 E(kin)=14.960 temperature=0.849 | | Etotal =20.166 grad(E)=0.088 E(BOND)=45.363 E(ANGL)=10.331 | | E(DIHE)=2.799 E(IMPR)=8.029 E(VDW )=15.643 E(ELEC)=43.190 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16140.184 E(kin)=2665.759 temperature=151.220 | | Etotal =-18805.944 grad(E)=19.564 E(BOND)=1339.542 E(ANGL)=817.672 | | E(DIHE)=2853.296 E(IMPR)=183.231 E(VDW )=1491.675 E(ELEC)=-25589.838 | | E(HARM)=0.000 E(CDIH)=10.622 E(NCS )=0.000 E(NOE )=87.855 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.224 E(kin)=33.473 temperature=1.899 | | Etotal =124.098 grad(E)=0.300 E(BOND)=47.908 E(ANGL)=28.675 | | E(DIHE)=4.883 E(IMPR)=8.828 E(VDW )=61.149 E(ELEC)=137.905 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=4.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16256.886 E(kin)=2654.692 temperature=150.592 | | Etotal =-18911.578 grad(E)=19.316 E(BOND)=1369.389 E(ANGL)=813.379 | | E(DIHE)=2847.003 E(IMPR)=185.771 E(VDW )=1508.373 E(ELEC)=-25736.113 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=87.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16226.244 E(kin)=2649.155 temperature=150.278 | | Etotal =-18875.399 grad(E)=19.362 E(BOND)=1329.879 E(ANGL)=814.464 | | E(DIHE)=2848.490 E(IMPR)=181.824 E(VDW )=1465.476 E(ELEC)=-25612.993 | | E(HARM)=0.000 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=88.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.537 E(kin)=11.358 temperature=0.644 | | Etotal =19.718 grad(E)=0.076 E(BOND)=41.146 E(ANGL)=9.768 | | E(DIHE)=3.034 E(IMPR)=6.254 E(VDW )=24.260 E(ELEC)=61.914 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=3.706 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16161.699 E(kin)=2661.608 temperature=150.984 | | Etotal =-18823.308 grad(E)=19.513 E(BOND)=1337.127 E(ANGL)=816.870 | | E(DIHE)=2852.095 E(IMPR)=182.879 E(VDW )=1485.125 E(ELEC)=-25595.627 | | E(HARM)=0.000 E(CDIH)=10.198 E(NCS )=0.000 E(NOE )=88.025 | | 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)=135.474 E(kin)=30.402 temperature=1.725 | | Etotal =112.035 grad(E)=0.277 E(BOND)=46.499 E(ANGL)=25.347 | | E(DIHE)=4.951 E(IMPR)=8.283 E(VDW )=55.500 E(ELEC)=123.783 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=4.233 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.00119 -0.00327 0.01333 ang. mom. [amu A/ps] :-188717.16252 11912.37147 111039.13234 kin. ener. [Kcal/mol] : 0.06707 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16636.594 E(kin)=2239.884 temperature=127.061 | | Etotal =-18876.478 grad(E)=19.492 E(BOND)=1369.389 E(ANGL)=842.397 | | E(DIHE)=2847.003 E(IMPR)=191.854 E(VDW )=1508.373 E(ELEC)=-25736.113 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=87.658 | | 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 803024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17161.924 E(kin)=2233.466 temperature=126.697 | | Etotal =-19395.390 grad(E)=17.622 E(BOND)=1219.549 E(ANGL)=722.159 | | E(DIHE)=2849.096 E(IMPR)=158.504 E(VDW )=1583.379 E(ELEC)=-26026.077 | | E(HARM)=0.000 E(CDIH)=12.925 E(NCS )=0.000 E(NOE )=85.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16980.239 E(kin)=2266.832 temperature=128.590 | | Etotal =-19247.071 grad(E)=18.271 E(BOND)=1238.727 E(ANGL)=754.508 | | E(DIHE)=2846.676 E(IMPR)=166.312 E(VDW )=1500.176 E(ELEC)=-25850.818 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=88.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.650 E(kin)=43.681 temperature=2.478 | | Etotal =126.789 grad(E)=0.419 E(BOND)=36.086 E(ANGL)=32.742 | | E(DIHE)=2.581 E(IMPR)=7.721 E(VDW )=32.787 E(ELEC)=100.141 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=3.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17192.813 E(kin)=2198.158 temperature=124.694 | | Etotal =-19390.972 grad(E)=17.767 E(BOND)=1242.237 E(ANGL)=698.631 | | E(DIHE)=2852.201 E(IMPR)=173.137 E(VDW )=1665.773 E(ELEC)=-26129.913 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=97.534 | | 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)=-17170.471 E(kin)=2206.620 temperature=125.174 | | Etotal =-19377.091 grad(E)=17.902 E(BOND)=1221.010 E(ANGL)=719.315 | | E(DIHE)=2849.953 E(IMPR)=163.758 E(VDW )=1620.903 E(ELEC)=-26047.358 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=87.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.421 E(kin)=20.696 temperature=1.174 | | Etotal =26.566 grad(E)=0.238 E(BOND)=29.186 E(ANGL)=13.835 | | E(DIHE)=5.303 E(IMPR)=5.139 E(VDW )=17.775 E(ELEC)=39.995 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=3.719 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17075.355 E(kin)=2236.726 temperature=126.882 | | Etotal =-19312.081 grad(E)=18.086 E(BOND)=1229.868 E(ANGL)=736.911 | | E(DIHE)=2848.314 E(IMPR)=165.035 E(VDW )=1560.540 E(ELEC)=-25949.088 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=87.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.536 E(kin)=45.547 temperature=2.584 | | Etotal =112.325 grad(E)=0.388 E(BOND)=33.992 E(ANGL)=30.681 | | E(DIHE)=4.481 E(IMPR)=6.681 E(VDW )=65.873 E(ELEC)=124.382 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=3.679 | | 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 805445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17224.840 E(kin)=2205.295 temperature=125.099 | | Etotal =-19430.134 grad(E)=17.855 E(BOND)=1229.984 E(ANGL)=723.911 | | E(DIHE)=2841.255 E(IMPR)=156.449 E(VDW )=1597.951 E(ELEC)=-26076.804 | | E(HARM)=0.000 E(CDIH)=7.758 E(NCS )=0.000 E(NOE )=89.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17226.379 E(kin)=2208.252 temperature=125.267 | | Etotal =-19434.632 grad(E)=17.786 E(BOND)=1216.354 E(ANGL)=711.655 | | E(DIHE)=2849.150 E(IMPR)=160.465 E(VDW )=1644.285 E(ELEC)=-26114.187 | | E(HARM)=0.000 E(CDIH)=8.629 E(NCS )=0.000 E(NOE )=89.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.862 E(kin)=16.777 temperature=0.952 | | Etotal =17.945 grad(E)=0.170 E(BOND)=28.908 E(ANGL)=14.459 | | E(DIHE)=3.096 E(IMPR)=4.759 E(VDW )=22.837 E(ELEC)=39.238 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=3.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17125.697 E(kin)=2227.235 temperature=126.344 | | Etotal =-19352.931 grad(E)=17.986 E(BOND)=1225.364 E(ANGL)=728.493 | | E(DIHE)=2848.593 E(IMPR)=163.512 E(VDW )=1588.455 E(ELEC)=-26004.121 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=88.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.227 E(kin)=40.706 temperature=2.309 | | Etotal =108.886 grad(E)=0.360 E(BOND)=33.007 E(ANGL)=28.966 | | E(DIHE)=4.091 E(IMPR)=6.477 E(VDW )=68.009 E(ELEC)=129.940 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=3.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17241.694 E(kin)=2184.554 temperature=123.923 | | Etotal =-19426.248 grad(E)=18.072 E(BOND)=1245.266 E(ANGL)=743.651 | | E(DIHE)=2838.379 E(IMPR)=170.304 E(VDW )=1545.020 E(ELEC)=-26075.154 | | E(HARM)=0.000 E(CDIH)=11.740 E(NCS )=0.000 E(NOE )=94.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17230.922 E(kin)=2205.764 temperature=125.126 | | Etotal =-19436.686 grad(E)=17.775 E(BOND)=1215.449 E(ANGL)=721.952 | | E(DIHE)=2840.396 E(IMPR)=160.347 E(VDW )=1553.237 E(ELEC)=-26027.924 | | E(HARM)=0.000 E(CDIH)=11.569 E(NCS )=0.000 E(NOE )=88.288 | | 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)=6.864 E(kin)=16.372 temperature=0.929 | | Etotal =18.329 grad(E)=0.220 E(BOND)=32.726 E(ANGL)=15.167 | | E(DIHE)=2.210 E(IMPR)=4.978 E(VDW )=26.285 E(ELEC)=39.021 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=2.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17152.003 E(kin)=2221.867 temperature=126.039 | | Etotal =-19373.870 grad(E)=17.933 E(BOND)=1222.885 E(ANGL)=726.857 | | E(DIHE)=2846.544 E(IMPR)=162.720 E(VDW )=1579.651 E(ELEC)=-26010.072 | | E(HARM)=0.000 E(CDIH)=9.333 E(NCS )=0.000 E(NOE )=88.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.752 E(kin)=37.366 temperature=2.120 | | Etotal =101.446 grad(E)=0.343 E(BOND)=33.216 E(ANGL)=26.359 | | E(DIHE)=5.135 E(IMPR)=6.288 E(VDW )=62.243 E(ELEC)=114.674 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=3.321 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : -0.00131 -0.00423 -0.00685 ang. mom. [amu A/ps] : -7230.21857-104487.69802-209305.03733 kin. ener. [Kcal/mol] : 0.02351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17642.152 E(kin)=1760.518 temperature=99.868 | | Etotal =-19402.670 grad(E)=18.195 E(BOND)=1245.266 E(ANGL)=767.229 | | E(DIHE)=2838.379 E(IMPR)=170.304 E(VDW )=1545.020 E(ELEC)=-26075.154 | | E(HARM)=0.000 E(CDIH)=11.740 E(NCS )=0.000 E(NOE )=94.546 | | 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 807514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18106.462 E(kin)=1800.613 temperature=102.143 | | Etotal =-19907.074 grad(E)=16.154 E(BOND)=1123.121 E(ANGL)=635.354 | | E(DIHE)=2841.291 E(IMPR)=143.291 E(VDW )=1582.761 E(ELEC)=-26328.198 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=89.090 | | 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)=-17939.423 E(kin)=1819.701 temperature=103.226 | | Etotal =-19759.125 grad(E)=16.643 E(BOND)=1135.609 E(ANGL)=650.821 | | E(DIHE)=2842.209 E(IMPR)=150.038 E(VDW )=1541.628 E(ELEC)=-26179.273 | | E(HARM)=0.000 E(CDIH)=10.253 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.546 E(kin)=33.270 temperature=1.887 | | Etotal =116.123 grad(E)=0.410 E(BOND)=27.991 E(ANGL)=29.835 | | E(DIHE)=3.375 E(IMPR)=6.078 E(VDW )=20.545 E(ELEC)=89.967 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=2.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18212.738 E(kin)=1777.313 temperature=100.821 | | Etotal =-19990.052 grad(E)=15.711 E(BOND)=1138.699 E(ANGL)=576.542 | | E(DIHE)=2845.570 E(IMPR)=144.521 E(VDW )=1722.849 E(ELEC)=-26518.289 | | E(HARM)=0.000 E(CDIH)=9.150 E(NCS )=0.000 E(NOE )=90.907 | | 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)=-18181.448 E(kin)=1774.868 temperature=100.682 | | Etotal =-19956.316 grad(E)=16.119 E(BOND)=1118.359 E(ANGL)=608.425 | | E(DIHE)=2842.763 E(IMPR)=145.793 E(VDW )=1686.228 E(ELEC)=-26454.619 | | E(HARM)=0.000 E(CDIH)=9.118 E(NCS )=0.000 E(NOE )=87.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.758 E(kin)=19.223 temperature=1.090 | | Etotal =29.934 grad(E)=0.295 E(BOND)=23.738 E(ANGL)=16.548 | | E(DIHE)=4.664 E(IMPR)=4.894 E(VDW )=61.383 E(ELEC)=81.850 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18060.436 E(kin)=1797.285 temperature=101.954 | | Etotal =-19857.720 grad(E)=16.381 E(BOND)=1126.984 E(ANGL)=629.623 | | E(DIHE)=2842.486 E(IMPR)=147.915 E(VDW )=1613.928 E(ELEC)=-26316.946 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=88.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.638 E(kin)=35.224 temperature=1.998 | | Etotal =130.044 grad(E)=0.443 E(BOND)=27.347 E(ANGL)=32.114 | | E(DIHE)=4.080 E(IMPR)=5.912 E(VDW )=85.571 E(ELEC)=162.329 | | E(HARM)=0.000 E(CDIH)=1.504 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 | ------------------------------------------------------------------------------- NBONDS: found 808081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18211.773 E(kin)=1774.427 temperature=100.657 | | Etotal =-19986.201 grad(E)=15.705 E(BOND)=1113.290 E(ANGL)=593.160 | | E(DIHE)=2843.305 E(IMPR)=136.479 E(VDW )=1710.177 E(ELEC)=-26476.585 | | E(HARM)=0.000 E(CDIH)=10.096 E(NCS )=0.000 E(NOE )=83.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18210.959 E(kin)=1762.726 temperature=99.994 | | Etotal =-19973.685 grad(E)=16.065 E(BOND)=1118.804 E(ANGL)=613.695 | | E(DIHE)=2844.093 E(IMPR)=138.063 E(VDW )=1723.045 E(ELEC)=-26506.299 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=87.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.358 E(kin)=17.689 temperature=1.003 | | Etotal =19.820 grad(E)=0.318 E(BOND)=25.734 E(ANGL)=14.409 | | E(DIHE)=2.332 E(IMPR)=3.835 E(VDW )=12.714 E(ELEC)=27.040 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=2.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18110.610 E(kin)=1785.765 temperature=101.301 | | Etotal =-19896.375 grad(E)=16.276 E(BOND)=1124.257 E(ANGL)=624.314 | | E(DIHE)=2843.022 E(IMPR)=144.631 E(VDW )=1650.300 E(ELEC)=-26380.064 | | E(HARM)=0.000 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=88.098 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.735 E(kin)=34.595 temperature=1.962 | | Etotal =119.974 grad(E)=0.432 E(BOND)=27.096 E(ANGL)=28.516 | | E(DIHE)=3.672 E(IMPR)=7.055 E(VDW )=87.071 E(ELEC)=160.556 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=2.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18209.908 E(kin)=1742.621 temperature=98.853 | | Etotal =-19952.528 grad(E)=16.283 E(BOND)=1123.617 E(ANGL)=636.376 | | E(DIHE)=2837.099 E(IMPR)=139.880 E(VDW )=1670.350 E(ELEC)=-26467.087 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=100.084 | | 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)=-18212.802 E(kin)=1762.586 temperature=99.986 | | Etotal =-19975.388 grad(E)=16.049 E(BOND)=1106.708 E(ANGL)=619.301 | | E(DIHE)=2841.422 E(IMPR)=135.779 E(VDW )=1668.468 E(ELEC)=-26440.429 | | E(HARM)=0.000 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=85.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.953 E(kin)=14.914 temperature=0.846 | | Etotal =17.229 grad(E)=0.230 E(BOND)=22.343 E(ANGL)=15.406 | | E(DIHE)=3.397 E(IMPR)=5.323 E(VDW )=20.206 E(ELEC)=23.945 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=4.274 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18136.158 E(kin)=1779.970 temperature=100.972 | | Etotal =-19916.128 grad(E)=16.219 E(BOND)=1119.870 E(ANGL)=623.061 | | E(DIHE)=2842.622 E(IMPR)=142.418 E(VDW )=1654.842 E(ELEC)=-26395.155 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=87.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.437 E(kin)=32.465 temperature=1.842 | | Etotal =109.727 grad(E)=0.404 E(BOND)=27.078 E(ANGL)=25.960 | | E(DIHE)=3.671 E(IMPR)=7.688 E(VDW )=76.485 E(ELEC)=141.987 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=3.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00221 0.00704 0.01014 ang. mom. [amu A/ps] : -25146.96387 -40514.18239 158404.06071 kin. ener. [Kcal/mol] : 0.05558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18638.587 E(kin)=1313.941 temperature=74.536 | | Etotal =-19952.528 grad(E)=16.283 E(BOND)=1123.617 E(ANGL)=636.376 | | E(DIHE)=2837.099 E(IMPR)=139.880 E(VDW )=1670.350 E(ELEC)=-26467.087 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=100.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19107.269 E(kin)=1333.754 temperature=75.660 | | Etotal =-20441.023 grad(E)=14.103 E(BOND)=1019.208 E(ANGL)=514.274 | | E(DIHE)=2840.288 E(IMPR)=118.707 E(VDW )=1711.159 E(ELEC)=-26735.597 | | E(HARM)=0.000 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=83.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18934.811 E(kin)=1378.983 temperature=78.225 | | Etotal =-20313.794 grad(E)=14.530 E(BOND)=1029.680 E(ANGL)=545.409 | | E(DIHE)=2839.411 E(IMPR)=117.604 E(VDW )=1636.570 E(ELEC)=-26576.158 | | E(HARM)=0.000 E(CDIH)=7.360 E(NCS )=0.000 E(NOE )=86.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.091 E(kin)=33.643 temperature=1.908 | | Etotal =121.585 grad(E)=0.461 E(BOND)=23.630 E(ANGL)=27.731 | | E(DIHE)=2.267 E(IMPR)=6.591 E(VDW )=34.510 E(ELEC)=85.560 | | E(HARM)=0.000 E(CDIH)=0.920 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 | ------------------------------------------------------------------------------- NBONDS: found 809691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19161.618 E(kin)=1322.822 temperature=75.039 | | Etotal =-20484.439 grad(E)=13.859 E(BOND)=1030.012 E(ANGL)=497.972 | | E(DIHE)=2840.698 E(IMPR)=126.390 E(VDW )=1746.912 E(ELEC)=-26817.048 | | E(HARM)=0.000 E(CDIH)=8.505 E(NCS )=0.000 E(NOE )=82.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19144.283 E(kin)=1328.393 temperature=75.355 | | Etotal =-20472.676 grad(E)=14.002 E(BOND)=1013.702 E(ANGL)=518.150 | | E(DIHE)=2841.060 E(IMPR)=119.474 E(VDW )=1746.599 E(ELEC)=-26802.792 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=83.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.571 E(kin)=12.861 temperature=0.730 | | Etotal =20.294 grad(E)=0.180 E(BOND)=15.969 E(ANGL)=11.114 | | E(DIHE)=2.526 E(IMPR)=5.618 E(VDW )=14.246 E(ELEC)=31.991 | | E(HARM)=0.000 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=2.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19039.547 E(kin)=1353.688 temperature=76.790 | | Etotal =-20393.235 grad(E)=14.266 E(BOND)=1021.691 E(ANGL)=531.780 | | E(DIHE)=2840.236 E(IMPR)=118.539 E(VDW )=1691.585 E(ELEC)=-26689.475 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=85.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.758 E(kin)=35.895 temperature=2.036 | | Etotal =117.933 grad(E)=0.438 E(BOND)=21.691 E(ANGL)=25.140 | | E(DIHE)=2.537 E(IMPR)=6.195 E(VDW )=61.021 E(ELEC)=130.433 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=3.472 | | 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 811029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19174.903 E(kin)=1347.050 temperature=76.414 | | Etotal =-20521.953 grad(E)=13.816 E(BOND)=1010.559 E(ANGL)=510.096 | | E(DIHE)=2831.849 E(IMPR)=119.802 E(VDW )=1760.187 E(ELEC)=-26846.115 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=84.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19174.853 E(kin)=1324.321 temperature=75.124 | | Etotal =-20499.173 grad(E)=13.941 E(BOND)=1013.553 E(ANGL)=511.131 | | E(DIHE)=2837.807 E(IMPR)=117.260 E(VDW )=1759.444 E(ELEC)=-26834.265 | | E(HARM)=0.000 E(CDIH)=9.015 E(NCS )=0.000 E(NOE )=86.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.779 E(kin)=12.697 temperature=0.720 | | Etotal =12.901 grad(E)=0.137 E(BOND)=17.151 E(ANGL)=8.752 | | E(DIHE)=2.578 E(IMPR)=4.659 E(VDW )=5.464 E(ELEC)=15.976 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=2.469 | | 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)=-19084.649 E(kin)=1343.899 temperature=76.235 | | Etotal =-20428.548 grad(E)=14.158 E(BOND)=1018.978 E(ANGL)=524.897 | | E(DIHE)=2839.426 E(IMPR)=118.113 E(VDW )=1714.205 E(ELEC)=-26737.738 | | E(HARM)=0.000 E(CDIH)=7.910 E(NCS )=0.000 E(NOE )=85.662 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.523 E(kin)=33.232 temperature=1.885 | | Etotal =108.727 grad(E)=0.397 E(BOND)=20.650 E(ANGL)=23.273 | | E(DIHE)=2.796 E(IMPR)=5.760 E(VDW )=59.293 E(ELEC)=126.829 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=3.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19166.565 E(kin)=1313.876 temperature=74.532 | | Etotal =-20480.441 grad(E)=13.966 E(BOND)=1017.182 E(ANGL)=546.705 | | E(DIHE)=2828.748 E(IMPR)=125.081 E(VDW )=1707.824 E(ELEC)=-26803.000 | | E(HARM)=0.000 E(CDIH)=10.203 E(NCS )=0.000 E(NOE )=86.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19178.867 E(kin)=1320.539 temperature=74.910 | | Etotal =-20499.406 grad(E)=13.928 E(BOND)=1008.608 E(ANGL)=520.753 | | E(DIHE)=2832.324 E(IMPR)=120.355 E(VDW )=1720.519 E(ELEC)=-26796.667 | | E(HARM)=0.000 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=85.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.318 E(kin)=10.494 temperature=0.595 | | Etotal =11.971 grad(E)=0.092 E(BOND)=14.619 E(ANGL)=9.403 | | E(DIHE)=3.001 E(IMPR)=3.650 E(VDW )=15.947 E(ELEC)=21.516 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=4.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19108.203 E(kin)=1338.059 temperature=75.904 | | Etotal =-20446.262 grad(E)=14.100 E(BOND)=1016.386 E(ANGL)=523.861 | | E(DIHE)=2837.651 E(IMPR)=118.673 E(VDW )=1715.783 E(ELEC)=-26752.470 | | E(HARM)=0.000 E(CDIH)=8.144 E(NCS )=0.000 E(NOE )=85.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.102 E(kin)=30.953 temperature=1.756 | | Etotal =99.214 grad(E)=0.361 E(BOND)=19.835 E(ANGL)=20.774 | | E(DIHE)=4.192 E(IMPR)=5.400 E(VDW )=52.036 E(ELEC)=113.274 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=3.645 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00337 0.00318 0.00871 ang. mom. [amu A/ps] : -14074.60010 -3592.59448 -28666.51111 kin. ener. [Kcal/mol] : 0.03437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19594.274 E(kin)=886.167 temperature=50.269 | | Etotal =-20480.441 grad(E)=13.966 E(BOND)=1017.182 E(ANGL)=546.705 | | E(DIHE)=2828.748 E(IMPR)=125.081 E(VDW )=1707.824 E(ELEC)=-26803.000 | | E(HARM)=0.000 E(CDIH)=10.203 E(NCS )=0.000 E(NOE )=86.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20071.994 E(kin)=901.850 temperature=51.159 | | Etotal =-20973.844 grad(E)=11.309 E(BOND)=907.733 E(ANGL)=428.214 | | E(DIHE)=2825.831 E(IMPR)=100.466 E(VDW )=1793.323 E(ELEC)=-27120.795 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=84.906 | | 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)=-19901.489 E(kin)=939.499 temperature=53.295 | | Etotal =-20840.988 grad(E)=11.853 E(BOND)=921.526 E(ANGL)=447.626 | | E(DIHE)=2827.371 E(IMPR)=105.642 E(VDW )=1706.087 E(ELEC)=-26941.498 | | E(HARM)=0.000 E(CDIH)=8.490 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.336 E(kin)=34.977 temperature=1.984 | | Etotal =121.944 grad(E)=0.551 E(BOND)=22.851 E(ANGL)=23.848 | | E(DIHE)=2.235 E(IMPR)=6.202 E(VDW )=33.497 E(ELEC)=101.692 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=2.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20128.353 E(kin)=885.625 temperature=50.239 | | Etotal =-21013.978 grad(E)=10.968 E(BOND)=922.603 E(ANGL)=406.556 | | E(DIHE)=2828.885 E(IMPR)=106.136 E(VDW )=1842.004 E(ELEC)=-27214.562 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=86.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20106.527 E(kin)=887.668 temperature=50.355 | | Etotal =-20994.195 grad(E)=11.236 E(BOND)=908.982 E(ANGL)=420.874 | | E(DIHE)=2829.764 E(IMPR)=99.367 E(VDW )=1827.760 E(ELEC)=-27174.044 | | E(HARM)=0.000 E(CDIH)=7.796 E(NCS )=0.000 E(NOE )=85.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.681 E(kin)=11.834 temperature=0.671 | | Etotal =17.069 grad(E)=0.245 E(BOND)=12.169 E(ANGL)=9.565 | | E(DIHE)=1.452 E(IMPR)=3.800 E(VDW )=9.984 E(ELEC)=22.032 | | E(HARM)=0.000 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=2.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20004.008 E(kin)=913.583 temperature=51.825 | | Etotal =-20917.591 grad(E)=11.545 E(BOND)=915.254 E(ANGL)=434.250 | | E(DIHE)=2828.568 E(IMPR)=102.504 E(VDW )=1766.924 E(ELEC)=-27057.771 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=84.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.036 E(kin)=36.787 temperature=2.087 | | Etotal =115.970 grad(E)=0.526 E(BOND)=19.351 E(ANGL)=22.562 | | E(DIHE)=2.232 E(IMPR)=6.025 E(VDW )=65.665 E(ELEC)=137.596 | | E(HARM)=0.000 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=2.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20114.977 E(kin)=885.900 temperature=50.254 | | Etotal =-21000.878 grad(E)=11.117 E(BOND)=915.176 E(ANGL)=420.206 | | E(DIHE)=2831.946 E(IMPR)=96.992 E(VDW )=1763.170 E(ELEC)=-27119.531 | | E(HARM)=0.000 E(CDIH)=7.835 E(NCS )=0.000 E(NOE )=83.327 | | 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)=-20127.579 E(kin)=879.935 temperature=49.916 | | Etotal =-21007.513 grad(E)=11.178 E(BOND)=903.131 E(ANGL)=420.280 | | E(DIHE)=2833.349 E(IMPR)=98.716 E(VDW )=1817.130 E(ELEC)=-27171.224 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=84.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.975 E(kin)=7.841 temperature=0.445 | | Etotal =11.187 grad(E)=0.135 E(BOND)=13.199 E(ANGL)=6.773 | | E(DIHE)=3.111 E(IMPR)=3.768 E(VDW )=21.842 E(ELEC)=29.781 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=2.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20045.198 E(kin)=902.367 temperature=51.188 | | Etotal =-20947.565 grad(E)=11.423 E(BOND)=911.213 E(ANGL)=429.593 | | E(DIHE)=2830.162 E(IMPR)=101.242 E(VDW )=1783.659 E(ELEC)=-27095.589 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=84.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.501 E(kin)=34.268 temperature=1.944 | | Etotal =103.945 grad(E)=0.469 E(BOND)=18.449 E(ANGL)=19.950 | | E(DIHE)=3.410 E(IMPR)=5.667 E(VDW )=59.948 E(ELEC)=125.610 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=2.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20102.877 E(kin)=859.335 temperature=48.747 | | Etotal =-20962.212 grad(E)=11.454 E(BOND)=918.815 E(ANGL)=443.210 | | E(DIHE)=2828.505 E(IMPR)=100.320 E(VDW )=1758.311 E(ELEC)=-27107.841 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=90.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20112.800 E(kin)=879.558 temperature=49.894 | | Etotal =-20992.358 grad(E)=11.232 E(BOND)=900.861 E(ANGL)=424.207 | | E(DIHE)=2832.284 E(IMPR)=97.735 E(VDW )=1730.949 E(ELEC)=-27070.367 | | E(HARM)=0.000 E(CDIH)=7.201 E(NCS )=0.000 E(NOE )=84.772 | | 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)=4.138 E(kin)=5.542 temperature=0.314 | | Etotal =8.032 grad(E)=0.084 E(BOND)=12.473 E(ANGL)=6.164 | | E(DIHE)=2.774 E(IMPR)=2.336 E(VDW )=13.757 E(ELEC)=16.349 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=3.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20062.099 E(kin)=896.665 temperature=50.865 | | Etotal =-20958.764 grad(E)=11.375 E(BOND)=908.625 E(ANGL)=428.247 | | E(DIHE)=2830.692 E(IMPR)=100.365 E(VDW )=1770.482 E(ELEC)=-27089.283 | | E(HARM)=0.000 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=84.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.282 E(kin)=31.400 temperature=1.781 | | Etotal =92.173 grad(E)=0.417 E(BOND)=17.728 E(ANGL)=17.704 | | E(DIHE)=3.389 E(IMPR)=5.269 E(VDW )=57.128 E(ELEC)=109.633 | | E(HARM)=0.000 E(CDIH)=1.146 E(NCS )=0.000 E(NOE )=3.033 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 SELRPN: 979 atoms have been selected out of 5914 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 SELRPN: 5914 atoms have been selected out of 5914 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 SELRPN: 10 atoms have been selected out of 5914 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 SELRPN: 7 atoms have been selected out of 5914 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 SELRPN: 12 atoms have been selected out of 5914 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 SELRPN: 5 atoms have been selected out of 5914 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 119 atoms have been selected out of 5914 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 SELRPN: 124 atoms have been selected out of 5914 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5914 atoms have been selected out of 5914 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17742 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00906 -0.01462 -0.00677 ang. mom. [amu A/ps] : 41389.17725 11392.09737 86621.37504 kin. ener. [Kcal/mol] : 0.12071 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20521.284 E(kin)=440.928 temperature=25.012 | | Etotal =-20962.212 grad(E)=11.454 E(BOND)=918.815 E(ANGL)=443.210 | | E(DIHE)=2828.505 E(IMPR)=100.320 E(VDW )=1758.311 E(ELEC)=-27107.841 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=90.727 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21008.064 E(kin)=459.277 temperature=26.053 | | Etotal =-21467.341 grad(E)=7.907 E(BOND)=800.709 E(ANGL)=325.499 | | E(DIHE)=2828.349 E(IMPR)=76.280 E(VDW )=1800.317 E(ELEC)=-27386.588 | | E(HARM)=0.000 E(CDIH)=7.458 E(NCS )=0.000 E(NOE )=80.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20832.548 E(kin)=499.951 temperature=28.361 | | Etotal =-21332.498 grad(E)=8.675 E(BOND)=815.695 E(ANGL)=350.079 | | E(DIHE)=2830.346 E(IMPR)=80.347 E(VDW )=1751.827 E(ELEC)=-27249.753 | | E(HARM)=0.000 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=82.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.749 E(kin)=33.830 temperature=1.919 | | Etotal =121.434 grad(E)=0.714 E(BOND)=21.535 E(ANGL)=23.266 | | E(DIHE)=2.820 E(IMPR)=4.959 E(VDW )=19.597 E(ELEC)=88.758 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 814170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21066.630 E(kin)=443.622 temperature=25.165 | | Etotal =-21510.252 grad(E)=7.588 E(BOND)=817.361 E(ANGL)=306.248 | | E(DIHE)=2824.193 E(IMPR)=77.481 E(VDW )=1916.059 E(ELEC)=-27542.232 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=84.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21041.875 E(kin)=447.438 temperature=25.382 | | Etotal =-21489.313 grad(E)=7.811 E(BOND)=800.172 E(ANGL)=323.004 | | E(DIHE)=2826.959 E(IMPR)=75.810 E(VDW )=1861.431 E(ELEC)=-27466.148 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=83.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.312 E(kin)=9.096 temperature=0.516 | | Etotal =16.355 grad(E)=0.244 E(BOND)=10.973 E(ANGL)=7.084 | | E(DIHE)=2.348 E(IMPR)=1.865 E(VDW )=30.145 E(ELEC)=43.608 | | E(HARM)=0.000 E(CDIH)=0.850 E(NCS )=0.000 E(NOE )=1.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20937.211 E(kin)=473.694 temperature=26.871 | | Etotal =-21410.906 grad(E)=8.243 E(BOND)=807.933 E(ANGL)=336.542 | | E(DIHE)=2828.652 E(IMPR)=78.078 E(VDW )=1806.629 E(ELEC)=-27357.950 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=83.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.778 E(kin)=36.097 temperature=2.048 | | Etotal =116.853 grad(E)=0.687 E(BOND)=18.770 E(ANGL)=21.886 | | E(DIHE)=3.098 E(IMPR)=4.380 E(VDW )=60.412 E(ELEC)=128.828 | | E(HARM)=0.000 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=2.089 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 815445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21061.146 E(kin)=448.699 temperature=25.453 | | Etotal =-21509.845 grad(E)=7.588 E(BOND)=806.683 E(ANGL)=316.782 | | E(DIHE)=2823.046 E(IMPR)=78.043 E(VDW )=1907.786 E(ELEC)=-27532.836 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=84.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21067.194 E(kin)=440.203 temperature=24.971 | | Etotal =-21507.397 grad(E)=7.706 E(BOND)=800.004 E(ANGL)=320.345 | | E(DIHE)=2825.796 E(IMPR)=76.236 E(VDW )=1913.583 E(ELEC)=-27532.752 | | E(HARM)=0.000 E(CDIH)=6.408 E(NCS )=0.000 E(NOE )=82.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.894 E(kin)=6.832 temperature=0.388 | | Etotal =7.440 grad(E)=0.158 E(BOND)=8.949 E(ANGL)=5.020 | | E(DIHE)=1.555 E(IMPR)=2.452 E(VDW )=4.592 E(ELEC)=10.577 | | E(HARM)=0.000 E(CDIH)=0.461 E(NCS )=0.000 E(NOE )=1.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20980.539 E(kin)=462.531 temperature=26.238 | | Etotal =-21443.069 grad(E)=8.064 E(BOND)=805.290 E(ANGL)=331.143 | | E(DIHE)=2827.700 E(IMPR)=77.464 E(VDW )=1842.280 E(ELEC)=-27416.218 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=83.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.066 E(kin)=33.667 temperature=1.910 | | Etotal =105.785 grad(E)=0.622 E(BOND)=16.600 E(ANGL)=19.648 | | E(DIHE)=3.003 E(IMPR)=3.943 E(VDW )=70.584 E(ELEC)=133.760 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=1.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 816590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21040.732 E(kin)=425.738 temperature=24.151 | | Etotal =-21466.470 grad(E)=8.062 E(BOND)=818.492 E(ANGL)=346.716 | | E(DIHE)=2817.530 E(IMPR)=78.684 E(VDW )=1861.716 E(ELEC)=-27479.448 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=81.300 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21055.378 E(kin)=437.895 temperature=24.840 | | Etotal =-21493.274 grad(E)=7.759 E(BOND)=798.774 E(ANGL)=324.653 | | E(DIHE)=2822.586 E(IMPR)=77.684 E(VDW )=1862.792 E(ELEC)=-27468.384 | | E(HARM)=0.000 E(CDIH)=6.540 E(NCS )=0.000 E(NOE )=82.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.080 E(kin)=5.321 temperature=0.302 | | Etotal =8.775 grad(E)=0.102 E(BOND)=8.438 E(ANGL)=6.239 | | E(DIHE)=2.263 E(IMPR)=1.604 E(VDW )=15.452 E(ELEC)=19.282 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=2.031 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20999.249 E(kin)=456.372 temperature=25.888 | | Etotal =-21455.620 grad(E)=7.988 E(BOND)=803.661 E(ANGL)=329.520 | | E(DIHE)=2826.422 E(IMPR)=77.519 E(VDW )=1847.408 E(ELEC)=-27429.259 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=82.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.238 E(kin)=31.160 temperature=1.768 | | Etotal =94.259 grad(E)=0.557 E(BOND)=15.246 E(ANGL)=17.526 | | E(DIHE)=3.598 E(IMPR)=3.509 E(VDW )=62.251 E(ELEC)=118.415 | | E(HARM)=0.000 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=1.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 25.90285 -37.27814 6.75371 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17742 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21466.470 grad(E)=8.062 E(BOND)=818.492 E(ANGL)=346.716 | | E(DIHE)=2817.530 E(IMPR)=78.684 E(VDW )=1861.716 E(ELEC)=-27479.448 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=81.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21474.417 grad(E)=7.832 E(BOND)=814.568 E(ANGL)=343.085 | | E(DIHE)=2817.522 E(IMPR)=78.159 E(VDW )=1861.561 E(ELEC)=-27479.078 | | E(HARM)=0.000 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=81.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21535.549 grad(E)=5.868 E(BOND)=783.441 E(ANGL)=315.509 | | E(DIHE)=2817.486 E(IMPR)=74.355 E(VDW )=1860.244 E(ELEC)=-27475.752 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=81.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.199 grad(E)=4.023 E(BOND)=736.564 E(ANGL)=287.108 | | E(DIHE)=2817.743 E(IMPR)=72.482 E(VDW )=1857.353 E(ELEC)=-27466.566 | | E(HARM)=0.000 E(CDIH)=7.137 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.394 grad(E)=5.145 E(BOND)=710.935 E(ANGL)=276.898 | | E(DIHE)=2817.816 E(IMPR)=77.395 E(VDW )=1854.764 E(ELEC)=-27465.193 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=80.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21639.608 grad(E)=4.749 E(BOND)=712.188 E(ANGL)=277.469 | | E(DIHE)=2817.803 E(IMPR)=75.289 E(VDW )=1854.944 E(ELEC)=-27465.296 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=80.880 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.239 grad(E)=2.732 E(BOND)=701.761 E(ANGL)=270.453 | | E(DIHE)=2817.802 E(IMPR)=65.993 E(VDW )=1852.012 E(ELEC)=-27466.334 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=80.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21670.332 grad(E)=2.577 E(BOND)=701.695 E(ANGL)=270.548 | | E(DIHE)=2817.798 E(IMPR)=65.693 E(VDW )=1852.151 E(ELEC)=-27466.279 | | E(HARM)=0.000 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=80.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21682.627 grad(E)=1.963 E(BOND)=698.236 E(ANGL)=268.098 | | E(DIHE)=2817.599 E(IMPR)=63.216 E(VDW )=1850.616 E(ELEC)=-27468.222 | | E(HARM)=0.000 E(CDIH)=7.084 E(NCS )=0.000 E(NOE )=80.746 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-21684.445 grad(E)=2.701 E(BOND)=697.240 E(ANGL)=267.355 | | E(DIHE)=2817.524 E(IMPR)=65.225 E(VDW )=1849.794 E(ELEC)=-27469.311 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=80.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21698.314 grad(E)=3.033 E(BOND)=693.599 E(ANGL)=263.411 | | E(DIHE)=2817.560 E(IMPR)=66.277 E(VDW )=1846.642 E(ELEC)=-27473.191 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=80.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21698.317 grad(E)=2.982 E(BOND)=693.609 E(ANGL)=263.447 | | E(DIHE)=2817.558 E(IMPR)=66.110 E(VDW )=1846.692 E(ELEC)=-27473.127 | | E(HARM)=0.000 E(CDIH)=6.866 E(NCS )=0.000 E(NOE )=80.528 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21715.468 grad(E)=1.824 E(BOND)=691.522 E(ANGL)=259.493 | | E(DIHE)=2817.669 E(IMPR)=62.556 E(VDW )=1843.401 E(ELEC)=-27477.220 | | E(HARM)=0.000 E(CDIH)=6.831 E(NCS )=0.000 E(NOE )=80.282 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21716.480 grad(E)=2.203 E(BOND)=691.976 E(ANGL)=258.993 | | E(DIHE)=2817.735 E(IMPR)=63.775 E(VDW )=1842.479 E(ELEC)=-27478.479 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=80.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21730.438 grad(E)=1.659 E(BOND)=689.961 E(ANGL)=255.680 | | E(DIHE)=2817.502 E(IMPR)=62.576 E(VDW )=1839.996 E(ELEC)=-27483.061 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=80.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-21733.224 grad(E)=2.355 E(BOND)=691.171 E(ANGL)=254.881 | | E(DIHE)=2817.396 E(IMPR)=64.126 E(VDW )=1838.487 E(ELEC)=-27486.194 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=79.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21749.554 grad(E)=3.079 E(BOND)=693.610 E(ANGL)=252.500 | | E(DIHE)=2817.592 E(IMPR)=66.402 E(VDW )=1834.470 E(ELEC)=-27500.476 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=79.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21749.564 grad(E)=3.006 E(BOND)=693.471 E(ANGL)=252.491 | | E(DIHE)=2817.586 E(IMPR)=66.123 E(VDW )=1834.551 E(ELEC)=-27500.142 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=79.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21762.919 grad(E)=3.067 E(BOND)=698.393 E(ANGL)=253.192 | | E(DIHE)=2818.173 E(IMPR)=66.213 E(VDW )=1831.291 E(ELEC)=-27516.275 | | E(HARM)=0.000 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=79.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21763.383 grad(E)=2.551 E(BOND)=697.133 E(ANGL)=252.711 | | E(DIHE)=2818.073 E(IMPR)=64.652 E(VDW )=1831.716 E(ELEC)=-27513.785 | | E(HARM)=0.000 E(CDIH)=6.279 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= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21775.264 grad(E)=2.044 E(BOND)=698.687 E(ANGL)=251.578 | | E(DIHE)=2818.458 E(IMPR)=62.878 E(VDW )=1829.845 E(ELEC)=-27522.885 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=79.860 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21775.729 grad(E)=2.461 E(BOND)=699.630 E(ANGL)=251.551 | | E(DIHE)=2818.557 E(IMPR)=63.934 E(VDW )=1829.470 E(ELEC)=-27525.070 | | E(HARM)=0.000 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=79.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21785.475 grad(E)=2.084 E(BOND)=702.488 E(ANGL)=249.429 | | E(DIHE)=2818.889 E(IMPR)=62.425 E(VDW )=1827.767 E(ELEC)=-27533.062 | | E(HARM)=0.000 E(CDIH)=6.683 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21785.706 grad(E)=1.779 E(BOND)=701.717 E(ANGL)=249.506 | | E(DIHE)=2818.840 E(IMPR)=61.767 E(VDW )=1827.949 E(ELEC)=-27532.010 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=79.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21792.551 grad(E)=1.278 E(BOND)=700.888 E(ANGL)=247.747 | | E(DIHE)=2818.799 E(IMPR)=60.315 E(VDW )=1827.149 E(ELEC)=-27534.095 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=79.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21793.292 grad(E)=1.674 E(BOND)=701.108 E(ANGL)=247.310 | | E(DIHE)=2818.794 E(IMPR)=60.980 E(VDW )=1826.844 E(ELEC)=-27535.040 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=79.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21801.265 grad(E)=1.850 E(BOND)=699.072 E(ANGL)=245.709 | | E(DIHE)=2818.477 E(IMPR)=61.352 E(VDW )=1825.896 E(ELEC)=-27538.368 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=79.977 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-21801.556 grad(E)=2.244 E(BOND)=698.962 E(ANGL)=245.575 | | E(DIHE)=2818.412 E(IMPR)=62.321 E(VDW )=1825.726 E(ELEC)=-27539.133 | | E(HARM)=0.000 E(CDIH)=6.589 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21809.554 grad(E)=1.894 E(BOND)=697.367 E(ANGL)=245.643 | | E(DIHE)=2818.344 E(IMPR)=61.736 E(VDW )=1825.083 E(ELEC)=-27544.313 | | E(HARM)=0.000 E(CDIH)=6.462 E(NCS )=0.000 E(NOE )=80.123 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21809.563 grad(E)=1.833 E(BOND)=697.371 E(ANGL)=245.607 | | E(DIHE)=2818.345 E(IMPR)=61.586 E(VDW )=1825.095 E(ELEC)=-27544.150 | | E(HARM)=0.000 E(CDIH)=6.465 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21817.131 grad(E)=1.152 E(BOND)=694.922 E(ANGL)=245.624 | | E(DIHE)=2818.410 E(IMPR)=60.087 E(VDW )=1824.925 E(ELEC)=-27547.840 | | E(HARM)=0.000 E(CDIH)=6.518 E(NCS )=0.000 E(NOE )=80.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21818.727 grad(E)=1.478 E(BOND)=694.576 E(ANGL)=246.316 | | E(DIHE)=2818.483 E(IMPR)=60.524 E(VDW )=1824.951 E(ELEC)=-27550.471 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=80.313 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21822.512 grad(E)=2.451 E(BOND)=692.592 E(ANGL)=245.870 | | E(DIHE)=2818.192 E(IMPR)=61.633 E(VDW )=1825.037 E(ELEC)=-27552.860 | | E(HARM)=0.000 E(CDIH)=6.623 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21823.090 grad(E)=1.754 E(BOND)=692.820 E(ANGL)=245.806 | | E(DIHE)=2818.263 E(IMPR)=60.284 E(VDW )=1824.983 E(ELEC)=-27552.225 | | E(HARM)=0.000 E(CDIH)=6.604 E(NCS )=0.000 E(NOE )=80.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21827.673 grad(E)=1.341 E(BOND)=691.614 E(ANGL)=245.366 | | E(DIHE)=2817.980 E(IMPR)=59.305 E(VDW )=1825.129 E(ELEC)=-27554.107 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=80.444 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21827.685 grad(E)=1.408 E(BOND)=691.595 E(ANGL)=245.373 | | E(DIHE)=2817.966 E(IMPR)=59.400 E(VDW )=1825.141 E(ELEC)=-27554.205 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=80.449 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21832.521 grad(E)=1.046 E(BOND)=690.834 E(ANGL)=244.795 | | E(DIHE)=2817.772 E(IMPR)=58.759 E(VDW )=1825.263 E(ELEC)=-27556.992 | | E(HARM)=0.000 E(CDIH)=6.520 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= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21835.728 grad(E)=1.493 E(BOND)=691.231 E(ANGL)=244.953 | | E(DIHE)=2817.499 E(IMPR)=59.535 E(VDW )=1825.683 E(ELEC)=-27561.731 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=80.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21839.801 grad(E)=2.577 E(BOND)=693.906 E(ANGL)=245.316 | | E(DIHE)=2817.837 E(IMPR)=62.827 E(VDW )=1827.203 E(ELEC)=-27574.406 | | E(HARM)=0.000 E(CDIH)=6.615 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= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21841.113 grad(E)=1.654 E(BOND)=692.486 E(ANGL)=244.831 | | E(DIHE)=2817.691 E(IMPR)=60.129 E(VDW )=1826.622 E(ELEC)=-27570.231 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=80.822 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21846.050 grad(E)=1.597 E(BOND)=694.653 E(ANGL)=244.339 | | E(DIHE)=2818.038 E(IMPR)=60.413 E(VDW )=1827.868 E(ELEC)=-27578.906 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=80.880 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21846.084 grad(E)=1.469 E(BOND)=694.395 E(ANGL)=244.318 | | E(DIHE)=2818.009 E(IMPR)=60.146 E(VDW )=1827.761 E(ELEC)=-27578.241 | | E(HARM)=0.000 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=80.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21850.652 grad(E)=1.197 E(BOND)=695.319 E(ANGL)=243.356 | | E(DIHE)=2817.933 E(IMPR)=60.012 E(VDW )=1828.874 E(ELEC)=-27583.579 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=80.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21850.784 grad(E)=1.406 E(BOND)=695.685 E(ANGL)=243.272 | | E(DIHE)=2817.929 E(IMPR)=60.435 E(VDW )=1829.121 E(ELEC)=-27584.646 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=80.835 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21854.971 grad(E)=1.435 E(BOND)=696.284 E(ANGL)=241.827 | | E(DIHE)=2817.961 E(IMPR)=60.476 E(VDW )=1830.601 E(ELEC)=-27589.357 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=80.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21854.975 grad(E)=1.394 E(BOND)=696.238 E(ANGL)=241.850 | | E(DIHE)=2817.959 E(IMPR)=60.405 E(VDW )=1830.556 E(ELEC)=-27589.224 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=80.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.860 grad(E)=1.280 E(BOND)=697.144 E(ANGL)=241.125 | | E(DIHE)=2818.216 E(IMPR)=59.772 E(VDW )=1832.294 E(ELEC)=-27594.657 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=80.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21858.873 grad(E)=1.210 E(BOND)=697.046 E(ANGL)=241.133 | | E(DIHE)=2818.200 E(IMPR)=59.680 E(VDW )=1832.196 E(ELEC)=-27594.370 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=80.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21862.081 grad(E)=1.320 E(BOND)=697.362 E(ANGL)=241.136 | | E(DIHE)=2818.301 E(IMPR)=59.463 E(VDW )=1833.659 E(ELEC)=-27599.403 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=80.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-21862.108 grad(E)=1.447 E(BOND)=697.458 E(ANGL)=241.178 | | E(DIHE)=2818.314 E(IMPR)=59.617 E(VDW )=1833.812 E(ELEC)=-27599.906 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=80.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21865.305 grad(E)=1.221 E(BOND)=697.902 E(ANGL)=241.601 | | E(DIHE)=2818.383 E(IMPR)=59.221 E(VDW )=1835.570 E(ELEC)=-27605.508 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=80.864 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21865.306 grad(E)=1.207 E(BOND)=697.890 E(ANGL)=241.591 | | E(DIHE)=2818.381 E(IMPR)=59.201 E(VDW )=1835.549 E(ELEC)=-27605.442 | | E(HARM)=0.000 E(CDIH)=6.661 E(NCS )=0.000 E(NOE )=80.864 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.761 grad(E)=0.831 E(BOND)=696.826 E(ANGL)=241.099 | | E(DIHE)=2818.361 E(IMPR)=58.901 E(VDW )=1836.767 E(ELEC)=-27608.080 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=80.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21870.275 grad(E)=1.107 E(BOND)=696.459 E(ANGL)=241.103 | | E(DIHE)=2818.364 E(IMPR)=59.507 E(VDW )=1838.373 E(ELEC)=-27611.310 | | E(HARM)=0.000 E(CDIH)=6.418 E(NCS )=0.000 E(NOE )=80.812 | | 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= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21873.343 grad(E)=1.462 E(BOND)=694.315 E(ANGL)=240.006 | | E(DIHE)=2818.302 E(IMPR)=60.087 E(VDW )=1841.167 E(ELEC)=-27614.280 | | E(HARM)=0.000 E(CDIH)=6.397 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21873.577 grad(E)=1.131 E(BOND)=694.536 E(ANGL)=240.090 | | E(DIHE)=2818.310 E(IMPR)=59.503 E(VDW )=1840.555 E(ELEC)=-27613.659 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=80.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21874.658 grad(E)=1.943 E(BOND)=693.869 E(ANGL)=239.596 | | E(DIHE)=2818.204 E(IMPR)=60.915 E(VDW )=1843.058 E(ELEC)=-27617.348 | | E(HARM)=0.000 E(CDIH)=6.483 E(NCS )=0.000 E(NOE )=80.565 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21875.551 grad(E)=1.068 E(BOND)=693.900 E(ANGL)=239.650 | | E(DIHE)=2818.241 E(IMPR)=59.443 E(VDW )=1842.028 E(ELEC)=-27615.867 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=80.613 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21877.781 grad(E)=0.733 E(BOND)=694.097 E(ANGL)=239.572 | | E(DIHE)=2818.286 E(IMPR)=58.979 E(VDW )=1843.519 E(ELEC)=-27619.261 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=80.565 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21877.952 grad(E)=0.921 E(BOND)=694.326 E(ANGL)=239.644 | | E(DIHE)=2818.307 E(IMPR)=59.169 E(VDW )=1844.078 E(ELEC)=-27620.498 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=80.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.175 grad(E)=0.932 E(BOND)=695.039 E(ANGL)=239.704 | | E(DIHE)=2818.289 E(IMPR)=59.027 E(VDW )=1845.665 E(ELEC)=-27624.873 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=80.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21880.316 grad(E)=1.197 E(BOND)=695.409 E(ANGL)=239.816 | | E(DIHE)=2818.287 E(IMPR)=59.300 E(VDW )=1846.191 E(ELEC)=-27626.286 | | E(HARM)=0.000 E(CDIH)=6.411 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21882.290 grad(E)=1.192 E(BOND)=696.418 E(ANGL)=239.858 | | E(DIHE)=2818.215 E(IMPR)=59.253 E(VDW )=1848.437 E(ELEC)=-27631.472 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=80.589 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21882.345 grad(E)=1.009 E(BOND)=696.222 E(ANGL)=239.813 | | E(DIHE)=2818.224 E(IMPR)=59.028 E(VDW )=1848.112 E(ELEC)=-27630.739 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=80.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21884.520 grad(E)=0.686 E(BOND)=695.898 E(ANGL)=239.208 | | E(DIHE)=2818.244 E(IMPR)=58.595 E(VDW )=1849.566 E(ELEC)=-27633.093 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=80.607 | | 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= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.273 grad(E)=0.926 E(BOND)=696.039 E(ANGL)=238.903 | | E(DIHE)=2818.279 E(IMPR)=58.749 E(VDW )=1851.110 E(ELEC)=-27635.510 | | E(HARM)=0.000 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=80.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21887.033 grad(E)=1.279 E(BOND)=696.521 E(ANGL)=238.248 | | E(DIHE)=2818.432 E(IMPR)=59.430 E(VDW )=1853.836 E(ELEC)=-27640.636 | | E(HARM)=0.000 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=80.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-21887.190 grad(E)=0.973 E(BOND)=696.296 E(ANGL)=238.328 | | E(DIHE)=2818.392 E(IMPR)=58.936 E(VDW )=1853.217 E(ELEC)=-27639.497 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=80.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21889.350 grad(E)=0.794 E(BOND)=697.460 E(ANGL)=238.229 | | E(DIHE)=2818.411 E(IMPR)=58.925 E(VDW )=1855.469 E(ELEC)=-27644.877 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=80.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21889.385 grad(E)=0.897 E(BOND)=697.704 E(ANGL)=238.261 | | E(DIHE)=2818.416 E(IMPR)=59.064 E(VDW )=1855.803 E(ELEC)=-27645.654 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=80.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-21891.557 grad(E)=0.848 E(BOND)=698.825 E(ANGL)=238.446 | | E(DIHE)=2818.309 E(IMPR)=58.973 E(VDW )=1858.081 E(ELEC)=-27651.180 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=80.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21891.616 grad(E)=0.997 E(BOND)=699.131 E(ANGL)=238.541 | | E(DIHE)=2818.295 E(IMPR)=59.145 E(VDW )=1858.531 E(ELEC)=-27652.243 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=80.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21892.898 grad(E)=1.420 E(BOND)=699.833 E(ANGL)=238.445 | | E(DIHE)=2818.304 E(IMPR)=59.606 E(VDW )=1861.379 E(ELEC)=-27657.590 | | E(HARM)=0.000 E(CDIH)=6.200 E(NCS )=0.000 E(NOE )=80.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-21893.181 grad(E)=0.951 E(BOND)=699.507 E(ANGL)=238.399 | | E(DIHE)=2818.298 E(IMPR)=59.021 E(VDW )=1860.514 E(ELEC)=-27655.998 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=80.893 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21894.916 grad(E)=0.691 E(BOND)=698.999 E(ANGL)=237.748 | | E(DIHE)=2818.416 E(IMPR)=58.728 E(VDW )=1862.359 E(ELEC)=-27658.399 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=80.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21895.003 grad(E)=0.843 E(BOND)=698.949 E(ANGL)=237.625 | | E(DIHE)=2818.456 E(IMPR)=58.870 E(VDW )=1862.886 E(ELEC)=-27659.069 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=80.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21896.705 grad(E)=0.807 E(BOND)=698.084 E(ANGL)=236.897 | | E(DIHE)=2818.619 E(IMPR)=58.793 E(VDW )=1864.785 E(ELEC)=-27661.288 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=81.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21896.767 grad(E)=0.974 E(BOND)=697.969 E(ANGL)=236.779 | | E(DIHE)=2818.659 E(IMPR)=58.954 E(VDW )=1865.233 E(ELEC)=-27661.800 | | E(HARM)=0.000 E(CDIH)=6.377 E(NCS )=0.000 E(NOE )=81.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-21897.941 grad(E)=1.094 E(BOND)=697.771 E(ANGL)=236.548 | | E(DIHE)=2818.857 E(IMPR)=59.089 E(VDW )=1867.745 E(ELEC)=-27665.519 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=81.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21898.088 grad(E)=0.782 E(BOND)=697.745 E(ANGL)=236.558 | | E(DIHE)=2818.804 E(IMPR)=58.754 E(VDW )=1867.106 E(ELEC)=-27664.589 | | E(HARM)=0.000 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=81.121 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21899.413 grad(E)=0.530 E(BOND)=697.721 E(ANGL)=236.578 | | E(DIHE)=2818.835 E(IMPR)=58.556 E(VDW )=1868.345 E(ELEC)=-27666.998 | | E(HARM)=0.000 E(CDIH)=6.400 E(NCS )=0.000 E(NOE )=81.150 | | 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= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-21899.997 grad(E)=0.683 E(BOND)=698.056 E(ANGL)=236.846 | | E(DIHE)=2818.888 E(IMPR)=58.687 E(VDW )=1869.913 E(ELEC)=-27669.973 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=81.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0004 ----------------------- | Etotal =-21901.718 grad(E)=0.618 E(BOND)=697.572 E(ANGL)=236.624 | | E(DIHE)=2818.966 E(IMPR)=58.620 E(VDW )=1871.984 E(ELEC)=-27673.085 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=81.205 | | 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= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-21901.777 grad(E)=0.741 E(BOND)=697.576 E(ANGL)=236.646 | | E(DIHE)=2818.986 E(IMPR)=58.726 E(VDW )=1872.457 E(ELEC)=-27673.781 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=81.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-21902.902 grad(E)=1.259 E(BOND)=697.425 E(ANGL)=236.274 | | E(DIHE)=2818.931 E(IMPR)=59.223 E(VDW )=1874.999 E(ELEC)=-27677.283 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=81.140 | | 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= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21903.078 grad(E)=0.898 E(BOND)=697.378 E(ANGL)=236.312 | | E(DIHE)=2818.943 E(IMPR)=58.779 E(VDW )=1874.304 E(ELEC)=-27676.343 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=81.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21904.506 grad(E)=0.720 E(BOND)=697.755 E(ANGL)=236.070 | | E(DIHE)=2818.902 E(IMPR)=58.618 E(VDW )=1876.249 E(ELEC)=-27679.522 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=81.070 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-21904.520 grad(E)=0.792 E(BOND)=697.827 E(ANGL)=236.065 | | E(DIHE)=2818.898 E(IMPR)=58.683 E(VDW )=1876.463 E(ELEC)=-27679.865 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=81.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21905.773 grad(E)=0.722 E(BOND)=698.753 E(ANGL)=236.250 | | E(DIHE)=2818.926 E(IMPR)=58.556 E(VDW )=1878.283 E(ELEC)=-27683.802 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=80.979 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21905.791 grad(E)=0.813 E(BOND)=698.907 E(ANGL)=236.296 | | E(DIHE)=2818.931 E(IMPR)=58.634 E(VDW )=1878.533 E(ELEC)=-27684.335 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=80.968 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21906.926 grad(E)=0.813 E(BOND)=700.195 E(ANGL)=236.790 | | E(DIHE)=2819.008 E(IMPR)=58.550 E(VDW )=1880.675 E(ELEC)=-27689.261 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=80.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21906.940 grad(E)=0.730 E(BOND)=700.045 E(ANGL)=236.725 | | E(DIHE)=2819.000 E(IMPR)=58.482 E(VDW )=1880.464 E(ELEC)=-27688.784 | | E(HARM)=0.000 E(CDIH)=6.228 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21908.079 grad(E)=0.609 E(BOND)=700.467 E(ANGL)=236.669 | | E(DIHE)=2818.965 E(IMPR)=58.420 E(VDW )=1881.978 E(ELEC)=-27691.670 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=80.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-21908.143 grad(E)=0.762 E(BOND)=700.660 E(ANGL)=236.693 | | E(DIHE)=2818.957 E(IMPR)=58.561 E(VDW )=1882.441 E(ELEC)=-27692.538 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=80.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21909.186 grad(E)=0.865 E(BOND)=700.750 E(ANGL)=236.224 | | E(DIHE)=2818.872 E(IMPR)=58.764 E(VDW )=1884.444 E(ELEC)=-27695.301 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=80.826 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21909.205 grad(E)=0.758 E(BOND)=700.713 E(ANGL)=236.262 | | E(DIHE)=2818.881 E(IMPR)=58.648 E(VDW )=1884.205 E(ELEC)=-27694.976 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=80.829 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21910.566 grad(E)=0.517 E(BOND)=700.446 E(ANGL)=235.633 | | E(DIHE)=2818.910 E(IMPR)=58.484 E(VDW )=1885.915 E(ELEC)=-27696.960 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=80.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21910.693 grad(E)=0.660 E(BOND)=700.457 E(ANGL)=235.458 | | E(DIHE)=2818.926 E(IMPR)=58.620 E(VDW )=1886.635 E(ELEC)=-27697.777 | | E(HARM)=0.000 E(CDIH)=6.207 E(NCS )=0.000 E(NOE )=80.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21912.212 grad(E)=0.482 E(BOND)=700.563 E(ANGL)=235.620 | | E(DIHE)=2819.068 E(IMPR)=58.289 E(VDW )=1888.409 E(ELEC)=-27701.081 | | E(HARM)=0.000 E(CDIH)=6.187 E(NCS )=0.000 E(NOE )=80.733 | | 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= 100 ------ stepsize= 0.0002 ----------------------- | Etotal =-21912.424 grad(E)=0.649 E(BOND)=700.836 E(ANGL)=235.857 | | E(DIHE)=2819.153 E(IMPR)=58.304 E(VDW )=1889.382 E(ELEC)=-27702.849 | | E(HARM)=0.000 E(CDIH)=6.185 E(NCS )=0.000 E(NOE )=80.709 | | 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= 101 ------ stepsize= 0.0004 ----------------------- | Etotal =-21913.670 grad(E)=0.900 E(BOND)=700.982 E(ANGL)=236.361 | | E(DIHE)=2819.371 E(IMPR)=58.264 E(VDW )=1891.985 E(ELEC)=-27707.646 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=80.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-21913.758 grad(E)=0.703 E(BOND)=700.850 E(ANGL)=236.194 | | E(DIHE)=2819.322 E(IMPR)=58.117 E(VDW )=1891.444 E(ELEC)=-27706.670 | | E(HARM)=0.000 E(CDIH)=6.272 E(NCS )=0.000 E(NOE )=80.713 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21914.273 grad(E)=1.236 E(BOND)=700.332 E(ANGL)=236.249 | | E(DIHE)=2819.521 E(IMPR)=58.417 E(VDW )=1893.529 E(ELEC)=-27709.400 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=80.760 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21914.585 grad(E)=0.719 E(BOND)=700.438 E(ANGL)=236.172 | | E(DIHE)=2819.442 E(IMPR)=57.958 E(VDW )=1892.728 E(ELEC)=-27708.365 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=80.741 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21915.518 grad(E)=0.563 E(BOND)=699.665 E(ANGL)=235.893 | | E(DIHE)=2819.536 E(IMPR)=57.846 E(VDW )=1894.000 E(ELEC)=-27709.492 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=80.772 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21915.534 grad(E)=0.638 E(BOND)=699.576 E(ANGL)=235.870 | | E(DIHE)=2819.552 E(IMPR)=57.902 E(VDW )=1894.191 E(ELEC)=-27709.658 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=80.777 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21916.513 grad(E)=0.544 E(BOND)=699.142 E(ANGL)=235.663 | | E(DIHE)=2819.631 E(IMPR)=57.820 E(VDW )=1895.424 E(ELEC)=-27711.185 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=80.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21916.618 grad(E)=0.733 E(BOND)=699.035 E(ANGL)=235.625 | | E(DIHE)=2819.669 E(IMPR)=57.959 E(VDW )=1895.986 E(ELEC)=-27711.870 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=80.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21917.339 grad(E)=0.933 E(BOND)=699.405 E(ANGL)=235.811 | | E(DIHE)=2819.817 E(IMPR)=58.186 E(VDW )=1897.839 E(ELEC)=-27715.379 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=80.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21917.430 grad(E)=0.675 E(BOND)=699.268 E(ANGL)=235.736 | | E(DIHE)=2819.779 E(IMPR)=57.938 E(VDW )=1897.370 E(ELEC)=-27714.501 | | E(HARM)=0.000 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=80.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21918.429 grad(E)=0.457 E(BOND)=699.750 E(ANGL)=235.914 | | E(DIHE)=2819.834 E(IMPR)=57.838 E(VDW )=1898.547 E(ELEC)=-27717.336 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=80.831 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21918.684 grad(E)=0.621 E(BOND)=700.327 E(ANGL)=236.181 | | E(DIHE)=2819.883 E(IMPR)=57.980 E(VDW )=1899.527 E(ELEC)=-27719.655 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=80.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-21919.640 grad(E)=0.775 E(BOND)=700.530 E(ANGL)=236.067 | | E(DIHE)=2819.853 E(IMPR)=58.325 E(VDW )=1901.465 E(ELEC)=-27722.945 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=80.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21919.649 grad(E)=0.705 E(BOND)=700.492 E(ANGL)=236.064 | | E(DIHE)=2819.855 E(IMPR)=58.240 E(VDW )=1901.293 E(ELEC)=-27722.656 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=80.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21920.671 grad(E)=0.536 E(BOND)=700.387 E(ANGL)=235.863 | | E(DIHE)=2819.870 E(IMPR)=58.121 E(VDW )=1903.081 E(ELEC)=-27725.015 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=80.803 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-21920.675 grad(E)=0.569 E(BOND)=700.396 E(ANGL)=235.860 | | E(DIHE)=2819.871 E(IMPR)=58.146 E(VDW )=1903.198 E(ELEC)=-27725.167 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=80.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.637 grad(E)=0.444 E(BOND)=700.459 E(ANGL)=235.876 | | E(DIHE)=2819.968 E(IMPR)=57.927 E(VDW )=1904.440 E(ELEC)=-27727.297 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=80.759 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.866 grad(E)=0.654 E(BOND)=700.698 E(ANGL)=235.995 | | E(DIHE)=2820.051 E(IMPR)=57.946 E(VDW )=1905.426 E(ELEC)=-27728.957 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=80.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21922.225 grad(E)=1.270 E(BOND)=701.841 E(ANGL)=236.703 | | E(DIHE)=2819.972 E(IMPR)=58.388 E(VDW )=1907.793 E(ELEC)=-27733.857 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=80.698 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21922.568 grad(E)=0.698 E(BOND)=701.300 E(ANGL)=236.365 | | E(DIHE)=2820.002 E(IMPR)=57.851 E(VDW )=1906.812 E(ELEC)=-27731.844 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=80.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.492 grad(E)=0.480 E(BOND)=701.915 E(ANGL)=236.612 | | E(DIHE)=2819.963 E(IMPR)=57.710 E(VDW )=1908.210 E(ELEC)=-27734.811 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=80.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-21923.597 grad(E)=0.624 E(BOND)=702.290 E(ANGL)=236.787 | | E(DIHE)=2819.948 E(IMPR)=57.805 E(VDW )=1908.871 E(ELEC)=-27736.193 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=80.714 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21924.527 grad(E)=0.603 E(BOND)=702.324 E(ANGL)=236.489 | | E(DIHE)=2820.095 E(IMPR)=57.719 E(VDW )=1910.442 E(ELEC)=-27738.475 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=80.735 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21924.544 grad(E)=0.688 E(BOND)=702.358 E(ANGL)=236.462 | | E(DIHE)=2820.119 E(IMPR)=57.777 E(VDW )=1910.686 E(ELEC)=-27738.824 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=80.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.175 grad(E)=0.853 E(BOND)=701.911 E(ANGL)=235.913 | | E(DIHE)=2820.245 E(IMPR)=57.946 E(VDW )=1912.464 E(ELEC)=-27740.573 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=80.767 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21925.254 grad(E)=0.616 E(BOND)=701.981 E(ANGL)=236.023 | | E(DIHE)=2820.213 E(IMPR)=57.745 E(VDW )=1912.015 E(ELEC)=-27740.137 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=80.759 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21926.044 grad(E)=0.399 E(BOND)=701.515 E(ANGL)=235.597 | | E(DIHE)=2820.252 E(IMPR)=57.664 E(VDW )=1913.052 E(ELEC)=-27741.076 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=80.772 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-21926.181 grad(E)=0.521 E(BOND)=701.335 E(ANGL)=235.394 | | E(DIHE)=2820.285 E(IMPR)=57.771 E(VDW )=1913.708 E(ELEC)=-27741.660 | | E(HARM)=0.000 E(CDIH)=6.206 E(NCS )=0.000 E(NOE )=80.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21927.091 grad(E)=0.383 E(BOND)=701.437 E(ANGL)=235.505 | | E(DIHE)=2820.310 E(IMPR)=57.837 E(VDW )=1914.837 E(ELEC)=-27743.969 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=80.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-21927.241 grad(E)=0.525 E(BOND)=701.646 E(ANGL)=235.672 | | E(DIHE)=2820.332 E(IMPR)=57.994 E(VDW )=1915.525 E(ELEC)=-27745.352 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=80.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0004 ----------------------- | Etotal =-21927.980 grad(E)=0.911 E(BOND)=701.947 E(ANGL)=236.127 | | E(DIHE)=2820.213 E(IMPR)=58.354 E(VDW )=1917.241 E(ELEC)=-27748.675 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=80.721 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21928.055 grad(E)=0.689 E(BOND)=701.812 E(ANGL)=235.984 | | E(DIHE)=2820.238 E(IMPR)=58.140 E(VDW )=1916.838 E(ELEC)=-27747.907 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=80.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21928.640 grad(E)=0.758 E(BOND)=701.885 E(ANGL)=235.954 | | E(DIHE)=2820.138 E(IMPR)=58.235 E(VDW )=1918.076 E(ELEC)=-27749.710 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=80.709 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21928.690 grad(E)=0.572 E(BOND)=701.836 E(ANGL)=235.939 | | E(DIHE)=2820.159 E(IMPR)=58.096 E(VDW )=1917.802 E(ELEC)=-27749.316 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=80.714 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21929.349 grad(E)=0.402 E(BOND)=701.673 E(ANGL)=235.506 | | E(DIHE)=2820.161 E(IMPR)=58.033 E(VDW )=1918.410 E(ELEC)=-27749.949 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=80.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-21929.583 grad(E)=0.561 E(BOND)=701.627 E(ANGL)=235.135 | | E(DIHE)=2820.171 E(IMPR)=58.188 E(VDW )=1919.058 E(ELEC)=-27750.607 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=80.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21930.279 grad(E)=0.779 E(BOND)=701.997 E(ANGL)=234.725 | | E(DIHE)=2820.286 E(IMPR)=58.416 E(VDW )=1920.146 E(ELEC)=-27752.755 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=80.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21930.306 grad(E)=0.648 E(BOND)=701.906 E(ANGL)=234.772 | | E(DIHE)=2820.266 E(IMPR)=58.297 E(VDW )=1919.968 E(ELEC)=-27752.411 | | E(HARM)=0.000 E(CDIH)=6.138 E(NCS )=0.000 E(NOE )=80.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21930.968 grad(E)=0.584 E(BOND)=702.623 E(ANGL)=234.962 | | E(DIHE)=2820.281 E(IMPR)=58.351 E(VDW )=1920.890 E(ELEC)=-27755.001 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=80.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21930.972 grad(E)=0.536 E(BOND)=702.556 E(ANGL)=234.940 | | E(DIHE)=2820.280 E(IMPR)=58.311 E(VDW )=1920.817 E(ELEC)=-27754.799 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=80.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21931.649 grad(E)=0.374 E(BOND)=702.916 E(ANGL)=235.183 | | E(DIHE)=2820.220 E(IMPR)=58.248 E(VDW )=1921.454 E(ELEC)=-27756.590 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=80.822 | | 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= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-21931.847 grad(E)=0.520 E(BOND)=703.385 E(ANGL)=235.493 | | E(DIHE)=2820.171 E(IMPR)=58.352 E(VDW )=1922.040 E(ELEC)=-27758.210 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=80.851 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21932.428 grad(E)=0.799 E(BOND)=703.442 E(ANGL)=235.314 | | E(DIHE)=2820.252 E(IMPR)=58.446 E(VDW )=1923.101 E(ELEC)=-27759.986 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=80.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-21932.482 grad(E)=0.608 E(BOND)=703.390 E(ANGL)=235.330 | | E(DIHE)=2820.232 E(IMPR)=58.308 E(VDW )=1922.859 E(ELEC)=-27759.586 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=80.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21933.162 grad(E)=0.511 E(BOND)=703.145 E(ANGL)=234.923 | | E(DIHE)=2820.369 E(IMPR)=58.043 E(VDW )=1923.605 E(ELEC)=-27760.327 | | E(HARM)=0.000 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=80.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21933.165 grad(E)=0.548 E(BOND)=703.138 E(ANGL)=234.900 | | E(DIHE)=2820.380 E(IMPR)=58.049 E(VDW )=1923.661 E(ELEC)=-27760.382 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=81.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21933.725 grad(E)=0.602 E(BOND)=702.912 E(ANGL)=234.611 | | E(DIHE)=2820.424 E(IMPR)=57.982 E(VDW )=1924.272 E(ELEC)=-27761.064 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=81.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21933.725 grad(E)=0.606 E(BOND)=702.911 E(ANGL)=234.609 | | E(DIHE)=2820.424 E(IMPR)=57.984 E(VDW )=1924.276 E(ELEC)=-27761.068 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=81.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21934.406 grad(E)=0.392 E(BOND)=702.944 E(ANGL)=234.624 | | E(DIHE)=2820.371 E(IMPR)=57.858 E(VDW )=1924.834 E(ELEC)=-27762.173 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=81.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21934.439 grad(E)=0.470 E(BOND)=702.996 E(ANGL)=234.655 | | E(DIHE)=2820.358 E(IMPR)=57.900 E(VDW )=1924.990 E(ELEC)=-27762.475 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=81.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21935.059 grad(E)=0.344 E(BOND)=703.150 E(ANGL)=234.889 | | E(DIHE)=2820.362 E(IMPR)=57.876 E(VDW )=1925.292 E(ELEC)=-27763.695 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=80.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21935.210 grad(E)=0.490 E(BOND)=703.384 E(ANGL)=235.146 | | E(DIHE)=2820.369 E(IMPR)=57.995 E(VDW )=1925.540 E(ELEC)=-27764.660 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=80.966 | | 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= 153 ------ stepsize= 0.0004 ----------------------- | Etotal =-21935.717 grad(E)=0.785 E(BOND)=703.006 E(ANGL)=235.035 | | E(DIHE)=2820.489 E(IMPR)=58.328 E(VDW )=1926.036 E(ELEC)=-27765.527 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=80.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21935.785 grad(E)=0.571 E(BOND)=703.060 E(ANGL)=235.036 | | E(DIHE)=2820.457 E(IMPR)=58.124 E(VDW )=1925.907 E(ELEC)=-27765.308 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=80.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21936.318 grad(E)=0.533 E(BOND)=702.542 E(ANGL)=234.866 | | E(DIHE)=2820.536 E(IMPR)=58.133 E(VDW )=1926.313 E(ELEC)=-27765.590 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=80.862 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21936.321 grad(E)=0.496 E(BOND)=702.569 E(ANGL)=234.872 | | E(DIHE)=2820.530 E(IMPR)=58.108 E(VDW )=1926.285 E(ELEC)=-27765.572 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=80.865 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21936.899 grad(E)=0.344 E(BOND)=702.264 E(ANGL)=234.883 | | E(DIHE)=2820.547 E(IMPR)=57.949 E(VDW )=1926.543 E(ELEC)=-27765.920 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=80.828 | | 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-21937.020 grad(E)=0.472 E(BOND)=702.134 E(ANGL)=234.945 | | E(DIHE)=2820.561 E(IMPR)=57.970 E(VDW )=1926.733 E(ELEC)=-27766.165 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=80.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21937.627 grad(E)=0.598 E(BOND)=702.620 E(ANGL)=235.454 | | E(DIHE)=2820.553 E(IMPR)=57.786 E(VDW )=1927.107 E(ELEC)=-27767.892 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=80.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21937.628 grad(E)=0.577 E(BOND)=702.598 E(ANGL)=235.433 | | E(DIHE)=2820.553 E(IMPR)=57.781 E(VDW )=1927.094 E(ELEC)=-27767.833 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=80.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21937.981 grad(E)=0.728 E(BOND)=703.321 E(ANGL)=235.848 | | E(DIHE)=2820.606 E(IMPR)=57.734 E(VDW )=1927.368 E(ELEC)=-27769.570 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=80.713 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-21938.057 grad(E)=0.483 E(BOND)=703.079 E(ANGL)=235.707 | | E(DIHE)=2820.590 E(IMPR)=57.620 E(VDW )=1927.284 E(ELEC)=-27769.058 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=80.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-21938.528 grad(E)=0.335 E(BOND)=703.259 E(ANGL)=235.610 | | E(DIHE)=2820.681 E(IMPR)=57.539 E(VDW )=1927.334 E(ELEC)=-27769.663 | | E(HARM)=0.000 E(CDIH)=5.991 E(NCS )=0.000 E(NOE )=80.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0002 ----------------------- | Etotal =-21938.757 grad(E)=0.439 E(BOND)=703.637 E(ANGL)=235.567 | | E(DIHE)=2820.808 E(IMPR)=57.584 E(VDW )=1927.408 E(ELEC)=-27770.469 | | E(HARM)=0.000 E(CDIH)=5.987 E(NCS )=0.000 E(NOE )=80.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-21939.381 grad(E)=0.442 E(BOND)=703.581 E(ANGL)=235.069 | | E(DIHE)=2820.980 E(IMPR)=57.657 E(VDW )=1927.401 E(ELEC)=-27770.739 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=80.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21939.385 grad(E)=0.479 E(BOND)=703.591 E(ANGL)=235.035 | | E(DIHE)=2820.995 E(IMPR)=57.685 E(VDW )=1927.401 E(ELEC)=-27770.762 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=80.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21939.651 grad(E)=0.818 E(BOND)=703.749 E(ANGL)=234.829 | | E(DIHE)=2821.177 E(IMPR)=57.796 E(VDW )=1927.405 E(ELEC)=-27771.324 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=80.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21939.783 grad(E)=0.489 E(BOND)=703.650 E(ANGL)=234.879 | | E(DIHE)=2821.110 E(IMPR)=57.600 E(VDW )=1927.401 E(ELEC)=-27771.120 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=80.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21940.262 grad(E)=0.363 E(BOND)=703.816 E(ANGL)=234.881 | | E(DIHE)=2821.232 E(IMPR)=57.401 E(VDW )=1927.394 E(ELEC)=-27771.746 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=80.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21940.282 grad(E)=0.438 E(BOND)=703.883 E(ANGL)=234.897 | | E(DIHE)=2821.264 E(IMPR)=57.407 E(VDW )=1927.393 E(ELEC)=-27771.903 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=80.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21940.806 grad(E)=0.362 E(BOND)=703.982 E(ANGL)=235.118 | | E(DIHE)=2821.330 E(IMPR)=57.167 E(VDW )=1927.394 E(ELEC)=-27772.594 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=80.829 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21940.861 grad(E)=0.486 E(BOND)=704.077 E(ANGL)=235.251 | | E(DIHE)=2821.362 E(IMPR)=57.146 E(VDW )=1927.398 E(ELEC)=-27772.901 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=80.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21941.146 grad(E)=0.769 E(BOND)=703.770 E(ANGL)=235.418 | | E(DIHE)=2821.322 E(IMPR)=57.302 E(VDW )=1927.383 E(ELEC)=-27773.085 | | E(HARM)=0.000 E(CDIH)=5.885 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21941.245 grad(E)=0.484 E(BOND)=703.841 E(ANGL)=235.341 | | E(DIHE)=2821.335 E(IMPR)=57.114 E(VDW )=1927.386 E(ELEC)=-27773.025 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=80.851 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21941.702 grad(E)=0.379 E(BOND)=703.281 E(ANGL)=235.181 | | E(DIHE)=2821.278 E(IMPR)=57.144 E(VDW )=1927.348 E(ELEC)=-27772.638 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=80.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21941.721 grad(E)=0.458 E(BOND)=703.170 E(ANGL)=235.157 | | E(DIHE)=2821.265 E(IMPR)=57.199 E(VDW )=1927.341 E(ELEC)=-27772.542 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=80.872 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21942.095 grad(E)=0.508 E(BOND)=702.731 E(ANGL)=234.973 | | E(DIHE)=2821.271 E(IMPR)=57.348 E(VDW )=1927.281 E(ELEC)=-27772.385 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=80.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21942.100 grad(E)=0.452 E(BOND)=702.769 E(ANGL)=234.988 | | E(DIHE)=2821.270 E(IMPR)=57.302 E(VDW )=1927.286 E(ELEC)=-27772.402 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=80.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21942.604 grad(E)=0.295 E(BOND)=702.711 E(ANGL)=234.925 | | E(DIHE)=2821.321 E(IMPR)=57.313 E(VDW )=1927.239 E(ELEC)=-27772.840 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=80.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21942.677 grad(E)=0.384 E(BOND)=702.751 E(ANGL)=234.936 | | E(DIHE)=2821.352 E(IMPR)=57.394 E(VDW )=1927.216 E(ELEC)=-27773.080 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=80.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21943.207 grad(E)=0.329 E(BOND)=702.985 E(ANGL)=235.059 | | E(DIHE)=2821.347 E(IMPR)=57.389 E(VDW )=1927.169 E(ELEC)=-27773.914 | | E(HARM)=0.000 E(CDIH)=5.802 E(NCS )=0.000 E(NOE )=80.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-21943.250 grad(E)=0.430 E(BOND)=703.132 E(ANGL)=235.144 | | E(DIHE)=2821.347 E(IMPR)=57.437 E(VDW )=1927.155 E(ELEC)=-27774.228 | | E(HARM)=0.000 E(CDIH)=5.786 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= 183 ------ stepsize= 0.0004 ----------------------- | Etotal =-21943.371 grad(E)=0.926 E(BOND)=703.285 E(ANGL)=234.928 | | E(DIHE)=2821.324 E(IMPR)=57.733 E(VDW )=1927.015 E(ELEC)=-27774.582 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=81.102 | | 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= 184 ------ stepsize= -0.0002 ----------------------- | Etotal =-21943.570 grad(E)=0.482 E(BOND)=703.179 E(ANGL)=234.998 | | E(DIHE)=2821.333 E(IMPR)=57.422 E(VDW )=1927.074 E(ELEC)=-27774.428 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=81.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21943.969 grad(E)=0.326 E(BOND)=703.116 E(ANGL)=234.667 | | E(DIHE)=2821.340 E(IMPR)=57.302 E(VDW )=1926.956 E(ELEC)=-27774.327 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=81.125 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21943.995 grad(E)=0.403 E(BOND)=703.124 E(ANGL)=234.577 | | E(DIHE)=2821.343 E(IMPR)=57.317 E(VDW )=1926.919 E(ELEC)=-27774.293 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=81.151 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21944.392 grad(E)=0.321 E(BOND)=703.202 E(ANGL)=234.356 | | E(DIHE)=2821.357 E(IMPR)=57.240 E(VDW )=1926.779 E(ELEC)=-27774.388 | | E(HARM)=0.000 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=81.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-21944.446 grad(E)=0.441 E(BOND)=703.286 E(ANGL)=234.265 | | E(DIHE)=2821.366 E(IMPR)=57.279 E(VDW )=1926.708 E(ELEC)=-27774.437 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=81.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-21944.727 grad(E)=0.635 E(BOND)=703.708 E(ANGL)=234.294 | | E(DIHE)=2821.335 E(IMPR)=57.476 E(VDW )=1926.437 E(ELEC)=-27775.049 | | E(HARM)=0.000 E(CDIH)=5.790 E(NCS )=0.000 E(NOE )=81.281 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-21944.773 grad(E)=0.446 E(BOND)=703.571 E(ANGL)=234.271 | | E(DIHE)=2821.343 E(IMPR)=57.340 E(VDW )=1926.509 E(ELEC)=-27774.883 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=81.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21945.177 grad(E)=0.303 E(BOND)=703.902 E(ANGL)=234.470 | | E(DIHE)=2821.337 E(IMPR)=57.273 E(VDW )=1926.282 E(ELEC)=-27775.517 | | E(HARM)=0.000 E(CDIH)=5.787 E(NCS )=0.000 E(NOE )=81.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21945.199 grad(E)=0.369 E(BOND)=704.027 E(ANGL)=234.546 | | E(DIHE)=2821.337 E(IMPR)=57.302 E(VDW )=1926.216 E(ELEC)=-27775.705 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=81.296 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21945.612 grad(E)=0.268 E(BOND)=703.830 E(ANGL)=234.521 | | E(DIHE)=2821.334 E(IMPR)=57.205 E(VDW )=1925.937 E(ELEC)=-27775.590 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=81.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-21945.698 grad(E)=0.376 E(BOND)=703.767 E(ANGL)=234.550 | | E(DIHE)=2821.334 E(IMPR)=57.205 E(VDW )=1925.742 E(ELEC)=-27775.506 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=81.327 | | 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= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-21946.020 grad(E)=0.651 E(BOND)=702.869 E(ANGL)=234.319 | | E(DIHE)=2821.306 E(IMPR)=57.427 E(VDW )=1925.284 E(ELEC)=-27774.373 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=81.330 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-21946.066 grad(E)=0.471 E(BOND)=703.074 E(ANGL)=234.360 | | E(DIHE)=2821.313 E(IMPR)=57.293 E(VDW )=1925.403 E(ELEC)=-27774.671 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=81.329 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-21946.358 grad(E)=0.483 E(BOND)=702.568 E(ANGL)=234.279 | | E(DIHE)=2821.270 E(IMPR)=57.396 E(VDW )=1925.071 E(ELEC)=-27774.020 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=81.317 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21946.371 grad(E)=0.392 E(BOND)=702.642 E(ANGL)=234.285 | | E(DIHE)=2821.277 E(IMPR)=57.338 E(VDW )=1925.127 E(ELEC)=-27774.132 | | E(HARM)=0.000 E(CDIH)=5.774 E(NCS )=0.000 E(NOE )=81.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21946.685 grad(E)=0.280 E(BOND)=702.604 E(ANGL)=234.313 | | E(DIHE)=2821.253 E(IMPR)=57.316 E(VDW )=1924.927 E(ELEC)=-27774.164 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=81.301 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21946.778 grad(E)=0.398 E(BOND)=702.622 E(ANGL)=234.372 | | E(DIHE)=2821.233 E(IMPR)=57.395 E(VDW )=1924.747 E(ELEC)=-27774.190 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=81.285 | | 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 | ------------------------------------------------------------------------------- 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= 2.778 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.678 E(NOE)= 22.993 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.778 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.678 E(NOE)= 22.993 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.778 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.678 E(NOE)= 22.993 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.778 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.678 E(NOE)= 22.993 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.940 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.240 E(NOE)= 2.872 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.217 E(NOE)= 2.356 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.778 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.678 E(NOE)= 22.993 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 4 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 4 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 1 ========== set-i-atoms 17 GLN HA set-j-atoms 17 GLN HB2 R= 2.963 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.163 E(NOE)= 1.327 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.912 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.959 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.159 E(NOE)= 1.258 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.991 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.131 E(NOE)= 0.857 ========== spectrum 1 restraint 17 ========== set-i-atoms 46 THR HA set-j-atoms 46 THR HB R= 2.919 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.119 E(NOE)= 0.705 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.977 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.952 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.242 E(NOE)= 2.940 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.937 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.167 E(NOE)= 1.403 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.114 E(NOE)= 0.652 ========== spectrum 1 restraint 62 ========== set-i-atoms 21 CYS HB2 set-j-atoms 23 THR HN R= 3.870 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.110 E(NOE)= 0.603 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.240 E(NOE)= 2.872 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.254 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.144 E(NOE)= 1.044 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.566 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.116 E(NOE)= 0.669 ========== spectrum 1 restraint 124 ========== set-i-atoms 67 LEU HN set-j-atoms 67 LEU HB1 R= 3.642 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.122 E(NOE)= 0.746 ========== spectrum 1 restraint 126 ========== set-i-atoms 71 LEU HN set-j-atoms 71 LEU HB1 R= 3.522 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.132 E(NOE)= 0.876 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.451 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.151 E(NOE)= 1.142 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.863 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.163 E(NOE)= 1.326 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.426 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.156 E(NOE)= 1.221 ========== 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)= 1.005 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.862 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.349 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.179 E(NOE)= 1.602 ========== spectrum 1 restraint 207 ========== set-i-atoms 60 PHE HA set-j-atoms 63 LEU HB1 R= 3.800 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.100 E(NOE)= 0.500 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.695 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.125 E(NOE)= 0.787 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.930 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.160 E(NOE)= 1.281 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.895 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.185 E(NOE)= 1.708 ========== spectrum 1 restraint 492 ========== set-i-atoms 105 ASP HB1 set-j-atoms 118 THR HG21 118 THR HG22 118 THR HG23 R= 4.700 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.130 E(NOE)= 0.848 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.500 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.140 E(NOE)= 0.977 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.554 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.134 E(NOE)= 0.896 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.479 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.179 E(NOE)= 1.601 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.480 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.180 E(NOE)= 1.611 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.173 E(NOE)= 1.499 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.640 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.160 E(NOE)= 1.275 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.371 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.161 E(NOE)= 1.295 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.420 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.180 E(NOE)= 1.620 ========== spectrum 1 restraint 759 ========== set-i-atoms 25 GLU HN set-j-atoms 25 GLU HB1 R= 3.387 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.217 E(NOE)= 2.356 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.534 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 792 ========== set-i-atoms 46 THR HB set-j-atoms 47 ALA HN R= 3.896 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.136 E(NOE)= 0.924 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.583 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.133 E(NOE)= 0.884 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.141 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.101 E(NOE)= 0.505 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.549 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.199 E(NOE)= 1.985 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.778 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.678 E(NOE)= 22.993 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.254 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.154 E(NOE)= 1.178 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 44 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 44 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 44.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.332779E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.715 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.714798 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 14 N | 14 CA ) 1.394 1.458 -0.064 1.020 250.000 ( 21 N | 21 CA ) 1.405 1.458 -0.053 0.692 250.000 ( 97 N | 97 CA ) 1.390 1.458 -0.068 1.166 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188939E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CA | 17 CB | 17 HB2 ) 103.980 109.283 -5.303 0.428 50.000 ( 25 HN | 25 N | 25 CA ) 112.759 119.237 -6.478 0.639 50.000 ( 30 CA | 30 CB | 30 HB2 ) 104.113 109.283 -5.170 0.407 50.000 ( 31 HN | 31 N | 31 CA ) 113.345 119.237 -5.891 0.529 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.583 109.283 -5.700 0.495 50.000 ( 30 C | 31 N | 31 HN ) 125.542 119.249 6.293 0.603 50.000 ( 35 HB2 | 35 CB | 35 CG ) 114.015 108.588 5.427 0.449 50.000 ( 38 HN | 38 N | 38 CA ) 113.745 119.237 -5.491 0.459 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.440 108.724 -6.284 0.601 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.349 108.693 5.656 0.487 50.000 ( 40 HA | 40 CA | 40 C ) 114.185 108.991 5.194 0.411 50.000 ( 46 CA | 46 CB | 46 HB ) 100.141 108.278 -8.136 1.008 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.807 120.002 -5.194 0.411 50.000 ( 74 HN | 74 N | 74 CA ) 114.132 119.237 -5.104 0.397 50.000 ( 80 HN | 80 N | 80 CA ) 113.711 119.237 -5.526 0.465 50.000 ( 97 HN | 97 N | 97 CA ) 113.600 119.237 -5.637 0.484 50.000 ( 98 N | 98 CA | 98 HA ) 103.037 108.051 -5.014 0.383 50.000 ( 99 CE | 99 NZ | 99 HZ3 ) 115.117 109.469 5.647 0.486 50.000 ( 100 N | 100 CA | 100 HA ) 101.109 108.051 -6.942 0.734 50.000 ( 105 CA | 105 CB | 105 HB2 ) 102.465 109.283 -6.818 0.708 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.659 109.283 -6.624 0.668 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 120.492 125.505 -5.013 0.383 50.000 ( 123 CB | 123 CG | 123 HG ) 100.829 109.249 -8.420 1.080 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.056 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.05645 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) -174.959 180.000 -5.041 0.774 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) -171.445 180.000 -8.555 2.230 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 174.491 180.000 5.509 0.924 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.758 180.000 5.242 0.837 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.059 180.000 5.941 1.075 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) 174.833 180.000 5.167 0.813 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -174.634 180.000 -5.366 0.877 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.431 180.000 5.569 0.945 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) -173.658 180.000 -6.342 1.225 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 172.220 180.000 7.780 1.844 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) 173.648 180.000 6.352 1.229 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -172.405 180.000 -7.595 1.757 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 173.209 180.000 6.791 1.405 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 174.585 180.000 5.415 0.893 100.000 0 ( 110 CA | 110 C | 111 N | 111 CA ) 174.228 180.000 5.772 1.015 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.174 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.17401 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as 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 5914 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5914 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 200828 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4525.862 grad(E)=2.509 E(BOND)=59.746 E(ANGL)=183.019 | | E(DIHE)=564.247 E(IMPR)=57.395 E(VDW )=-526.502 E(ELEC)=-4950.809 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=81.285 | | 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 | ------------------------------------------------------------------------------- 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 5914 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_8.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= 5914 current= 0 HEAP: maximum use= 2744073 current use= 822672 X-PLOR: total CPU time= 3381.2399 s X-PLOR: entry time at 16:32:01 10-Sep-04 X-PLOR: exit time at 17:28:25 10-Sep-04