XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 10-Sep-04 16:31:51 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.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_6.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -2.03719 COOR>REMARK E-NOE_restraints: 41.5208 COOR>REMARK E-CDIH_restraints: 5.80498 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.378398E-02 COOR>REMARK RMS-CDIH_restraints: 0.717665 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 0 0 29 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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 16:22:42 created by user: COOR>ATOM 1 HA MET 1 2.414 -1.006 -1.442 1.00 0.00 COOR>ATOM 2 CB MET 1 1.162 0.452 -2.389 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 68.738000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.968000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.756000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.777000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.780000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.862000 X-PLOR>evaluate ($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= 2005(MAXA= 36000) NBOND= 2014(MAXB= 36000) NTHETA= 3621(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2653(MAXA= 36000) NBOND= 2446(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2065(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3641(MAXT= 36000) NGRP= 163(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2065(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3641(MAXT= 36000) NGRP= 163(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2065(MAXA= 36000) NBOND= 2054(MAXB= 36000) NTHETA= 3641(MAXT= 36000) NGRP= 163(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2713(MAXA= 36000) NBOND= 2486(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 379(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2143(MAXA= 36000) NBOND= 2106(MAXB= 36000) NTHETA= 3667(MAXT= 36000) NGRP= 189(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2791(MAXA= 36000) NBOND= 2538(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2218(MAXA= 36000) NBOND= 2156(MAXB= 36000) NTHETA= 3692(MAXT= 36000) NGRP= 214(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2866(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3908(MAXT= 36000) NGRP= 430(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2344(MAXA= 36000) NBOND= 2240(MAXB= 36000) NTHETA= 3734(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2672(MAXB= 36000) NTHETA= 3950(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2392(MAXA= 36000) NBOND= 2272(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3040(MAXA= 36000) NBOND= 2704(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2392(MAXA= 36000) NBOND= 2272(MAXB= 36000) NTHETA= 3750(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3040(MAXA= 36000) NBOND= 2704(MAXB= 36000) NTHETA= 3966(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2419(MAXA= 36000) NBOND= 2290(MAXB= 36000) NTHETA= 3759(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3067(MAXA= 36000) NBOND= 2722(MAXB= 36000) NTHETA= 3975(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2638(MAXA= 36000) NBOND= 2436(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 354(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3286(MAXA= 36000) NBOND= 2868(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2504(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 2936(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2504(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 2936(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2504(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 2936(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2504(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 2936(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2740(MAXA= 36000) NBOND= 2504(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3388(MAXA= 36000) NBOND= 2936(MAXB= 36000) NTHETA= 4082(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2791(MAXA= 36000) NBOND= 2538(MAXB= 36000) NTHETA= 3883(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3439(MAXA= 36000) NBOND= 2970(MAXB= 36000) NTHETA= 4099(MAXT= 36000) NGRP= 621(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 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= 3025(MAXA= 36000) NBOND= 2694(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3126(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 699(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3025(MAXA= 36000) NBOND= 2694(MAXB= 36000) NTHETA= 3961(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3673(MAXA= 36000) NBOND= 3126(MAXB= 36000) NTHETA= 4177(MAXT= 36000) NGRP= 699(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3157(MAXA= 36000) NBOND= 2782(MAXB= 36000) NTHETA= 4005(MAXT= 36000) NGRP= 527(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3805(MAXA= 36000) NBOND= 3214(MAXB= 36000) NTHETA= 4221(MAXT= 36000) NGRP= 743(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3361(MAXA= 36000) NBOND= 2918(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 595(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4009(MAXA= 36000) NBOND= 3350(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 811(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3667(MAXA= 36000) NBOND= 3122(MAXB= 36000) NTHETA= 4175(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4315(MAXA= 36000) NBOND= 3554(MAXB= 36000) NTHETA= 4391(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3685(MAXA= 36000) NBOND= 3134(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 703(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4333(MAXA= 36000) NBOND= 3566(MAXB= 36000) NTHETA= 4397(MAXT= 36000) NGRP= 919(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3730(MAXA= 36000) NBOND= 3164(MAXB= 36000) NTHETA= 4196(MAXT= 36000) NGRP= 718(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4378(MAXA= 36000) NBOND= 3596(MAXB= 36000) NTHETA= 4412(MAXT= 36000) NGRP= 934(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3228(MAXB= 36000) NTHETA= 4228(MAXT= 36000) NGRP= 750(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4474(MAXA= 36000) NBOND= 3660(MAXB= 36000) NTHETA= 4444(MAXT= 36000) NGRP= 966(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3904(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4552(MAXA= 36000) NBOND= 3712(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3904(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4552(MAXA= 36000) NBOND= 3712(MAXB= 36000) NTHETA= 4470(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3991(MAXA= 36000) NBOND= 3338(MAXB= 36000) NTHETA= 4283(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3456(MAXB= 36000) NTHETA= 4342(MAXT= 36000) NGRP= 864(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4816(MAXA= 36000) NBOND= 3888(MAXB= 36000) NTHETA= 4558(MAXT= 36000) NGRP= 1080(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 4382(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4936(MAXA= 36000) NBOND= 3968(MAXB= 36000) NTHETA= 4598(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4288(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 4382(MAXT= 36000) NGRP= 904(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4936(MAXA= 36000) NBOND= 3968(MAXB= 36000) NTHETA= 4598(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4459(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 4439(MAXT= 36000) NGRP= 961(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5107(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4655(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4462(MAXA= 36000) NBOND= 3652(MAXB= 36000) NTHETA= 4440(MAXT= 36000) NGRP= 962(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 4084(MAXB= 36000) NTHETA= 4656(MAXT= 36000) NGRP= 1178(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4669(MAXA= 36000) NBOND= 3790(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5317(MAXA= 36000) NBOND= 4222(MAXB= 36000) NTHETA= 4725(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4669(MAXA= 36000) NBOND= 3790(MAXB= 36000) NTHETA= 4509(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5317(MAXA= 36000) NBOND= 4222(MAXB= 36000) NTHETA= 4725(MAXT= 36000) NGRP= 1247(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4795(MAXA= 36000) NBOND= 3874(MAXB= 36000) NTHETA= 4551(MAXT= 36000) NGRP= 1073(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5443(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 4767(MAXT= 36000) NGRP= 1289(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4963(MAXA= 36000) NBOND= 3986(MAXB= 36000) NTHETA= 4607(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5611(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 4823(MAXT= 36000) NGRP= 1345(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5074(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 4644(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5722(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5074(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 4644(MAXT= 36000) NGRP= 1166(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5722(MAXA= 36000) NBOND= 4492(MAXB= 36000) NTHETA= 4860(MAXT= 36000) NGRP= 1382(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5077(MAXA= 36000) NBOND= 4062(MAXB= 36000) NTHETA= 4645(MAXT= 36000) NGRP= 1167(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5725(MAXA= 36000) NBOND= 4494(MAXB= 36000) NTHETA= 4861(MAXT= 36000) NGRP= 1383(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5134(MAXA= 36000) NBOND= 4100(MAXB= 36000) NTHETA= 4664(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4532(MAXB= 36000) NTHETA= 4880(MAXT= 36000) NGRP= 1402(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5179(MAXA= 36000) NBOND= 4130(MAXB= 36000) NTHETA= 4679(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5827(MAXA= 36000) NBOND= 4562(MAXB= 36000) NTHETA= 4895(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5179(MAXA= 36000) NBOND= 4130(MAXB= 36000) NTHETA= 4679(MAXT= 36000) NGRP= 1201(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5827(MAXA= 36000) NBOND= 4562(MAXB= 36000) NTHETA= 4895(MAXT= 36000) NGRP= 1417(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5299(MAXA= 36000) NBOND= 4210(MAXB= 36000) NTHETA= 4719(MAXT= 36000) NGRP= 1241(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5947(MAXA= 36000) NBOND= 4642(MAXB= 36000) NTHETA= 4935(MAXT= 36000) NGRP= 1457(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 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= 5644(MAXA= 36000) NBOND= 4440(MAXB= 36000) NTHETA= 4834(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6292(MAXA= 36000) NBOND= 4872(MAXB= 36000) NTHETA= 5050(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5644(MAXA= 36000) NBOND= 4440(MAXB= 36000) NTHETA= 4834(MAXT= 36000) NGRP= 1356(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6292(MAXA= 36000) NBOND= 4872(MAXB= 36000) NTHETA= 5050(MAXT= 36000) NGRP= 1572(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5683(MAXA= 36000) NBOND= 4466(MAXB= 36000) NTHETA= 4847(MAXT= 36000) NGRP= 1369(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6331(MAXA= 36000) NBOND= 4898(MAXB= 36000) NTHETA= 5063(MAXT= 36000) NGRP= 1585(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6478(MAXA= 36000) NBOND= 4996(MAXB= 36000) NTHETA= 5112(MAXT= 36000) NGRP= 1634(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5908(MAXA= 36000) NBOND= 4616(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1444(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6556(MAXA= 36000) NBOND= 5048(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 1660(MAXGRP= 36000) NPHI= 3136(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5908(MAXA= 36000) NBOND= 4616(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1444(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= 5908(MAXA= 36000) NBOND= 4616(MAXB= 36000) NTHETA= 4922(MAXT= 36000) NGRP= 1444(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 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 3 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 6 atoms have been selected out of 5908 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 5908 SELRPN: 2 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 5908 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5908 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5908 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5908 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3948 atoms have been selected out of 5908 SELRPN: 3948 atoms have been selected out of 5908 SELRPN: 3948 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5908 SELRPN: 1960 atoms have been selected out of 5908 SELRPN: 1960 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11844 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14986 exclusions, 5043 interactions(1-4) and 9943 GB exclusions NBONDS: found 558630 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10075.691 grad(E)=76.637 E(BOND)=141.594 E(ANGL)=100.706 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2226.328 E(ELEC)=-13528.362 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-10165.837 grad(E)=76.446 E(BOND)=145.629 E(ANGL)=106.340 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2217.650 E(ELEC)=-13619.499 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-10330.438 grad(E)=76.349 E(BOND)=248.236 E(ANGL)=247.733 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2183.744 E(ELEC)=-13994.194 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10523.541 grad(E)=76.186 E(BOND)=394.907 E(ANGL)=159.190 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2158.485 E(ELEC)=-14220.166 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10600.385 grad(E)=76.240 E(BOND)=650.341 E(ANGL)=109.730 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2132.606 E(ELEC)=-14477.104 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10875.318 grad(E)=76.183 E(BOND)=695.251 E(ANGL)=113.598 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2135.450 E(ELEC)=-14803.660 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-11061.004 grad(E)=76.471 E(BOND)=1067.840 E(ANGL)=144.970 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2159.960 E(ELEC)=-15417.817 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-11474.413 grad(E)=76.955 E(BOND)=917.893 E(ANGL)=218.109 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2230.620 E(ELEC)=-15825.076 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11478.666 grad(E)=76.803 E(BOND)=916.117 E(ANGL)=189.029 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2220.701 E(ELEC)=-15788.556 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11937.547 grad(E)=76.490 E(BOND)=860.483 E(ANGL)=179.736 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2281.986 E(ELEC)=-16243.795 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11938.053 grad(E)=76.463 E(BOND)=857.371 E(ANGL)=171.387 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2278.940 E(ELEC)=-16229.793 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12128.735 grad(E)=76.268 E(BOND)=556.162 E(ANGL)=150.731 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2269.011 E(ELEC)=-16088.682 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-12133.154 grad(E)=76.200 E(BOND)=583.492 E(ANGL)=136.664 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2269.986 E(ELEC)=-16107.338 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12224.116 grad(E)=76.120 E(BOND)=476.142 E(ANGL)=114.707 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2267.834 E(ELEC)=-16066.841 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12236.028 grad(E)=76.162 E(BOND)=436.883 E(ANGL)=121.900 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2267.098 E(ELEC)=-16045.952 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12307.210 grad(E)=76.186 E(BOND)=361.821 E(ANGL)=195.472 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2252.238 E(ELEC)=-16100.782 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12307.345 grad(E)=76.176 E(BOND)=364.344 E(ANGL)=189.972 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2252.795 E(ELEC)=-16098.498 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12424.611 grad(E)=76.148 E(BOND)=311.716 E(ANGL)=177.347 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2239.914 E(ELEC)=-16137.629 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 19 ------ stepsize= 0.0009 ----------------------- | Etotal =-12512.366 grad(E)=76.277 E(BOND)=319.758 E(ANGL)=165.657 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2226.730 E(ELEC)=-16208.554 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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 559023 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-12768.198 grad(E)=76.272 E(BOND)=448.018 E(ANGL)=138.801 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2180.718 E(ELEC)=-16519.778 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-12785.532 grad(E)=76.384 E(BOND)=524.451 E(ANGL)=159.216 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2171.511 E(ELEC)=-16624.753 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12763.439 grad(E)=76.675 E(BOND)=1043.820 E(ANGL)=233.240 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2126.203 E(ELEC)=-17150.745 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-12919.217 grad(E)=76.131 E(BOND)=715.143 E(ANGL)=119.025 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2144.077 E(ELEC)=-16881.505 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-12967.323 grad(E)=76.107 E(BOND)=647.124 E(ANGL)=115.564 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2141.211 E(ELEC)=-16855.264 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-13020.933 grad(E)=76.168 E(BOND)=528.417 E(ANGL)=119.309 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2135.294 E(ELEC)=-16787.995 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-13063.992 grad(E)=76.336 E(BOND)=480.589 E(ANGL)=211.788 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2148.174 E(ELEC)=-16888.586 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-13086.690 grad(E)=76.158 E(BOND)=489.903 E(ANGL)=149.283 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2142.368 E(ELEC)=-16852.287 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-13158.453 grad(E)=76.156 E(BOND)=469.698 E(ANGL)=161.701 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2160.046 E(ELEC)=-16933.940 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-13176.100 grad(E)=76.221 E(BOND)=480.610 E(ANGL)=182.529 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2179.951 E(ELEC)=-17003.233 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-13238.763 grad(E)=76.197 E(BOND)=430.980 E(ANGL)=126.950 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2197.414 E(ELEC)=-16978.149 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13244.319 grad(E)=76.133 E(BOND)=438.842 E(ANGL)=123.461 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2193.117 E(ELEC)=-16983.782 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-13301.996 grad(E)=76.105 E(BOND)=452.276 E(ANGL)=119.871 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2198.911 E(ELEC)=-17057.097 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-13380.744 grad(E)=76.209 E(BOND)=575.611 E(ANGL)=152.590 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2227.959 E(ELEC)=-17320.947 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-13453.439 grad(E)=76.359 E(BOND)=734.671 E(ANGL)=164.323 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2273.683 E(ELEC)=-17610.158 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-13474.444 grad(E)=76.194 E(BOND)=662.673 E(ANGL)=136.885 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2254.567 E(ELEC)=-17512.612 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13619.468 grad(E)=76.114 E(BOND)=556.701 E(ANGL)=121.863 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2289.109 E(ELEC)=-17571.184 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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 559724 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-13661.353 grad(E)=76.187 E(BOND)=516.475 E(ANGL)=133.154 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2331.545 E(ELEC)=-17626.569 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-13469.259 grad(E)=76.971 E(BOND)=625.021 E(ANGL)=408.587 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2446.764 E(ELEC)=-17933.674 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-13717.647 grad(E)=76.123 E(BOND)=520.271 E(ANGL)=144.103 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2363.265 E(ELEC)=-17729.328 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-13759.848 grad(E)=76.092 E(BOND)=478.454 E(ANGL)=132.688 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2366.312 E(ELEC)=-17721.345 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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 | ------------------------------------------------------------------------------- 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 5908 X-PLOR> vector do (refx=x) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17724 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14986 exclusions, 5043 interactions(1-4) and 9943 GB exclusions NBONDS: found 559795 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 =-13759.848 grad(E)=76.092 E(BOND)=478.454 E(ANGL)=132.688 | | E(DIHE)=928.593 E(IMPR)=8.123 E(VDW )=2366.312 E(ELEC)=-17721.345 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=41.521 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-13833.370 grad(E)=71.019 E(BOND)=477.395 E(ANGL)=132.591 | | E(DIHE)=928.576 E(IMPR)=8.132 E(VDW )=2294.071 E(ELEC)=-17721.442 | | E(HARM)=0.001 E(CDIH)=5.792 E(NCS )=0.000 E(NOE )=41.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14311.861 grad(E)=39.104 E(BOND)=468.698 E(ANGL)=131.843 | | E(DIHE)=928.420 E(IMPR)=8.209 E(VDW )=1825.658 E(ELEC)=-17722.280 | | E(HARM)=0.056 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=41.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14666.781 grad(E)=17.657 E(BOND)=457.898 E(ANGL)=131.133 | | E(DIHE)=928.183 E(IMPR)=8.336 E(VDW )=1481.525 E(ELEC)=-17723.444 | | E(HARM)=0.320 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=43.756 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14814.588 grad(E)=10.682 E(BOND)=449.516 E(ANGL)=130.988 | | E(DIHE)=927.951 E(IMPR)=8.473 E(VDW )=1338.253 E(ELEC)=-17724.486 | | E(HARM)=0.804 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=48.564 | | 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= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14872.453 grad(E)=8.944 E(BOND)=443.069 E(ANGL)=131.430 | | E(DIHE)=927.735 E(IMPR)=8.617 E(VDW )=1279.328 E(ELEC)=-17725.394 | | E(HARM)=1.485 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=56.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14919.987 grad(E)=7.625 E(BOND)=412.767 E(ANGL)=128.795 | | E(DIHE)=927.311 E(IMPR)=8.997 E(VDW )=1268.970 E(ELEC)=-17728.670 | | E(HARM)=1.539 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=55.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-15037.031 grad(E)=5.152 E(BOND)=369.812 E(ANGL)=128.321 | | E(DIHE)=925.036 E(IMPR)=11.105 E(VDW )=1216.531 E(ELEC)=-17746.276 | | E(HARM)=2.440 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=53.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-15125.242 grad(E)=4.191 E(BOND)=358.807 E(ANGL)=123.155 | | E(DIHE)=922.854 E(IMPR)=12.880 E(VDW )=1169.726 E(ELEC)=-17766.634 | | E(HARM)=3.063 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=49.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-15217.644 grad(E)=6.447 E(BOND)=416.399 E(ANGL)=129.858 | | E(DIHE)=917.519 E(IMPR)=17.589 E(VDW )=1067.169 E(ELEC)=-17817.041 | | E(HARM)=6.524 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=41.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-15409.031 grad(E)=5.289 E(BOND)=403.793 E(ANGL)=165.743 | | E(DIHE)=909.402 E(IMPR)=25.396 E(VDW )=938.026 E(ELEC)=-17910.485 | | E(HARM)=17.498 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=31.812 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15409.846 grad(E)=5.608 E(BOND)=410.537 E(ANGL)=170.361 | | E(DIHE)=908.877 E(IMPR)=26.141 E(VDW )=930.471 E(ELEC)=-17916.939 | | E(HARM)=18.558 E(CDIH)=10.742 E(NCS )=0.000 E(NOE )=31.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-15534.917 grad(E)=5.598 E(BOND)=388.926 E(ANGL)=215.422 | | E(DIHE)=902.000 E(IMPR)=36.153 E(VDW )=852.144 E(ELEC)=-18006.125 | | E(HARM)=34.481 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=31.300 | | 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= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-15536.784 grad(E)=5.017 E(BOND)=380.582 E(ANGL)=208.001 | | E(DIHE)=902.685 E(IMPR)=34.900 E(VDW )=859.536 E(ELEC)=-17996.545 | | E(HARM)=32.428 E(CDIH)=10.475 E(NCS )=0.000 E(NOE )=31.154 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-15640.482 grad(E)=4.227 E(BOND)=357.871 E(ANGL)=229.265 | | E(DIHE)=899.064 E(IMPR)=41.860 E(VDW )=820.012 E(ELEC)=-18074.741 | | E(HARM)=47.030 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=32.474 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-15640.850 grad(E)=4.426 E(BOND)=360.857 E(ANGL)=231.529 | | E(DIHE)=898.855 E(IMPR)=42.357 E(VDW )=817.803 E(ELEC)=-18079.663 | | E(HARM)=48.095 E(CDIH)=6.726 E(NCS )=0.000 E(NOE )=32.591 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-15729.148 grad(E)=4.115 E(BOND)=383.933 E(ANGL)=228.426 | | E(DIHE)=896.848 E(IMPR)=46.988 E(VDW )=759.187 E(ELEC)=-18158.940 | | E(HARM)=62.940 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=48.019 | | 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= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15729.229 grad(E)=3.995 E(BOND)=381.576 E(ANGL)=228.198 | | E(DIHE)=896.905 E(IMPR)=46.833 E(VDW )=760.441 E(ELEC)=-18156.597 | | E(HARM)=62.451 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=47.484 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-15810.393 grad(E)=3.483 E(BOND)=381.577 E(ANGL)=220.400 | | E(DIHE)=894.990 E(IMPR)=49.878 E(VDW )=734.005 E(ELEC)=-18231.066 | | E(HARM)=77.177 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=60.957 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-15811.130 grad(E)=3.843 E(BOND)=387.058 E(ANGL)=220.753 | | E(DIHE)=894.796 E(IMPR)=50.259 E(VDW )=731.727 E(ELEC)=-18238.835 | | E(HARM)=78.899 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=62.523 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-15893.348 grad(E)=3.696 E(BOND)=393.693 E(ANGL)=214.164 | | E(DIHE)=892.700 E(IMPR)=53.644 E(VDW )=715.653 E(ELEC)=-18326.464 | | E(HARM)=99.205 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=62.247 | | 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= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-15893.918 grad(E)=4.016 E(BOND)=398.891 E(ANGL)=215.065 | | E(DIHE)=892.519 E(IMPR)=54.038 E(VDW )=714.464 E(ELEC)=-18334.375 | | E(HARM)=101.270 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=62.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-15968.224 grad(E)=3.933 E(BOND)=397.194 E(ANGL)=224.267 | | E(DIHE)=890.737 E(IMPR)=58.844 E(VDW )=707.910 E(ELEC)=-18426.124 | | E(HARM)=128.342 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=48.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-15969.033 grad(E)=3.544 E(BOND)=392.558 E(ANGL)=221.609 | | E(DIHE)=890.892 E(IMPR)=58.278 E(VDW )=708.001 E(ELEC)=-18417.518 | | E(HARM)=125.520 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=49.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-16024.556 grad(E)=3.175 E(BOND)=370.178 E(ANGL)=216.776 | | E(DIHE)=889.643 E(IMPR)=59.544 E(VDW )=716.632 E(ELEC)=-18463.122 | | E(HARM)=143.012 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=39.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16024.782 grad(E)=2.975 E(BOND)=369.145 E(ANGL)=216.552 | | E(DIHE)=889.715 E(IMPR)=59.436 E(VDW )=715.719 E(ELEC)=-18460.399 | | E(HARM)=141.876 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=40.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-16074.083 grad(E)=2.634 E(BOND)=360.320 E(ANGL)=208.406 | | E(DIHE)=889.195 E(IMPR)=58.473 E(VDW )=719.114 E(ELEC)=-18502.880 | | E(HARM)=152.536 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=38.261 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-16077.963 grad(E)=3.436 E(BOND)=367.504 E(ANGL)=207.906 | | E(DIHE)=889.020 E(IMPR)=58.267 E(VDW )=720.798 E(ELEC)=-18518.578 | | E(HARM)=156.849 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=37.565 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-16139.271 grad(E)=2.901 E(BOND)=368.262 E(ANGL)=198.521 | | E(DIHE)=888.452 E(IMPR)=57.201 E(VDW )=715.516 E(ELEC)=-18587.050 | | E(HARM)=174.258 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=41.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16140.736 grad(E)=3.361 E(BOND)=374.392 E(ANGL)=198.865 | | E(DIHE)=888.364 E(IMPR)=57.141 E(VDW )=715.160 E(ELEC)=-18599.393 | | E(HARM)=177.729 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=42.758 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-16194.224 grad(E)=3.478 E(BOND)=377.237 E(ANGL)=198.294 | | E(DIHE)=887.124 E(IMPR)=56.428 E(VDW )=714.322 E(ELEC)=-18682.859 | | E(HARM)=200.678 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=50.790 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16194.874 grad(E)=3.120 E(BOND)=372.996 E(ANGL)=197.109 | | E(DIHE)=887.236 E(IMPR)=56.429 E(VDW )=714.092 E(ELEC)=-18674.602 | | E(HARM)=198.221 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=49.915 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-16242.208 grad(E)=2.925 E(BOND)=386.111 E(ANGL)=201.582 | | E(DIHE)=885.831 E(IMPR)=56.241 E(VDW )=720.912 E(ELEC)=-18765.635 | | E(HARM)=218.694 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=51.725 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16242.220 grad(E)=2.971 E(BOND)=386.889 E(ANGL)=201.782 | | E(DIHE)=885.809 E(IMPR)=56.246 E(VDW )=721.046 E(ELEC)=-18767.122 | | E(HARM)=219.051 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=51.760 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-16284.214 grad(E)=2.704 E(BOND)=399.395 E(ANGL)=202.653 | | E(DIHE)=884.187 E(IMPR)=56.476 E(VDW )=732.742 E(ELEC)=-18849.127 | | E(HARM)=239.941 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=48.291 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16284.218 grad(E)=2.678 E(BOND)=398.952 E(ANGL)=202.577 | | E(DIHE)=884.203 E(IMPR)=56.469 E(VDW )=732.606 E(ELEC)=-18848.283 | | E(HARM)=239.714 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=48.323 | | 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= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-16322.267 grad(E)=2.488 E(BOND)=396.956 E(ANGL)=200.882 | | E(DIHE)=882.412 E(IMPR)=56.940 E(VDW )=743.664 E(ELEC)=-18905.359 | | E(HARM)=257.775 E(CDIH)=1.089 E(NCS )=0.000 E(NOE )=43.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16322.908 grad(E)=2.818 E(BOND)=400.106 E(ANGL)=201.525 | | E(DIHE)=882.157 E(IMPR)=57.050 E(VDW )=745.582 E(ELEC)=-18913.819 | | E(HARM)=260.607 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=42.696 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-16366.053 grad(E)=2.650 E(BOND)=399.413 E(ANGL)=205.190 | | E(DIHE)=880.143 E(IMPR)=57.117 E(VDW )=752.178 E(ELEC)=-18982.221 | | E(HARM)=280.381 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=39.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16366.660 grad(E)=2.979 E(BOND)=402.848 E(ANGL)=206.750 | | E(DIHE)=879.883 E(IMPR)=57.179 E(VDW )=753.246 E(ELEC)=-18991.386 | | E(HARM)=283.209 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=39.258 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17724 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16649.869 grad(E)=2.991 E(BOND)=402.848 E(ANGL)=206.750 | | E(DIHE)=879.883 E(IMPR)=57.179 E(VDW )=753.246 E(ELEC)=-18991.386 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=39.258 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-16658.765 grad(E)=2.373 E(BOND)=395.526 E(ANGL)=205.887 | | E(DIHE)=879.855 E(IMPR)=57.149 E(VDW )=751.952 E(ELEC)=-18990.983 | | E(HARM)=0.005 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=39.874 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-16672.539 grad(E)=2.007 E(BOND)=384.664 E(ANGL)=204.333 | | E(DIHE)=879.761 E(IMPR)=57.054 E(VDW )=747.786 E(ELEC)=-18989.558 | | E(HARM)=0.096 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=42.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16688.249 grad(E)=1.403 E(BOND)=376.205 E(ANGL)=201.489 | | E(DIHE)=879.503 E(IMPR)=57.122 E(VDW )=742.836 E(ELEC)=-18991.594 | | E(HARM)=0.206 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=44.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-16694.633 grad(E)=1.949 E(BOND)=374.474 E(ANGL)=199.984 | | E(DIHE)=879.215 E(IMPR)=57.245 E(VDW )=737.995 E(ELEC)=-18993.961 | | E(HARM)=0.456 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=48.583 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-16716.176 grad(E)=2.104 E(BOND)=370.992 E(ANGL)=199.156 | | E(DIHE)=878.601 E(IMPR)=57.667 E(VDW )=731.872 E(ELEC)=-19009.809 | | E(HARM)=1.234 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=52.367 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-16716.204 grad(E)=2.180 E(BOND)=371.408 E(ANGL)=199.267 | | E(DIHE)=878.579 E(IMPR)=57.687 E(VDW )=731.668 E(ELEC)=-19010.394 | | E(HARM)=1.274 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=52.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-16744.270 grad(E)=1.914 E(BOND)=366.750 E(ANGL)=199.839 | | E(DIHE)=877.718 E(IMPR)=58.543 E(VDW )=730.094 E(ELEC)=-19034.062 | | E(HARM)=2.692 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=51.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16747.050 grad(E)=2.564 E(BOND)=370.780 E(ANGL)=202.276 | | E(DIHE)=877.368 E(IMPR)=59.007 E(VDW )=729.652 E(ELEC)=-19044.225 | | E(HARM)=3.544 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=50.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-16780.827 grad(E)=2.298 E(BOND)=374.547 E(ANGL)=211.058 | | E(DIHE)=876.201 E(IMPR)=61.121 E(VDW )=735.425 E(ELEC)=-19095.429 | | E(HARM)=7.288 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=45.690 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16781.128 grad(E)=2.522 E(BOND)=377.043 E(ANGL)=212.624 | | E(DIHE)=876.085 E(IMPR)=61.377 E(VDW )=736.212 E(ELEC)=-19100.769 | | E(HARM)=7.780 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=45.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-16817.568 grad(E)=2.418 E(BOND)=386.043 E(ANGL)=220.439 | | E(DIHE)=874.525 E(IMPR)=63.804 E(VDW )=747.416 E(ELEC)=-19167.622 | | E(HARM)=13.789 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=41.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16817.982 grad(E)=2.684 E(BOND)=389.773 E(ANGL)=222.013 | | E(DIHE)=874.344 E(IMPR)=64.128 E(VDW )=749.002 E(ELEC)=-19175.596 | | E(HARM)=14.653 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=40.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-16853.660 grad(E)=2.676 E(BOND)=403.894 E(ANGL)=228.171 | | E(DIHE)=872.760 E(IMPR)=66.226 E(VDW )=755.429 E(ELEC)=-19248.183 | | E(HARM)=23.965 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=42.281 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-16853.679 grad(E)=2.616 E(BOND)=402.976 E(ANGL)=227.898 | | E(DIHE)=872.795 E(IMPR)=66.173 E(VDW )=755.265 E(ELEC)=-19246.547 | | E(HARM)=23.724 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=42.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16891.966 grad(E)=2.379 E(BOND)=410.645 E(ANGL)=232.652 | | E(DIHE)=871.337 E(IMPR)=67.190 E(VDW )=757.325 E(ELEC)=-19315.249 | | E(HARM)=34.482 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=48.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-16892.557 grad(E)=2.690 E(BOND)=414.950 E(ANGL)=234.106 | | E(DIHE)=871.141 E(IMPR)=67.363 E(VDW )=757.989 E(ELEC)=-19324.971 | | E(HARM)=36.211 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=49.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-16933.655 grad(E)=2.787 E(BOND)=409.573 E(ANGL)=239.080 | | E(DIHE)=869.234 E(IMPR)=67.485 E(VDW )=766.816 E(ELEC)=-19395.229 | | E(HARM)=51.392 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=56.010 | | 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 560553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-16933.798 grad(E)=2.958 E(BOND)=410.894 E(ANGL)=239.845 | | E(DIHE)=869.120 E(IMPR)=67.508 E(VDW )=767.492 E(ELEC)=-19399.674 | | E(HARM)=52.464 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=56.487 | | 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= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-16978.051 grad(E)=2.667 E(BOND)=396.732 E(ANGL)=244.792 | | E(DIHE)=867.615 E(IMPR)=66.757 E(VDW )=784.485 E(ELEC)=-19468.436 | | E(HARM)=72.030 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=55.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-16978.263 grad(E)=2.855 E(BOND)=397.788 E(ANGL)=245.776 | | E(DIHE)=867.509 E(IMPR)=66.724 E(VDW )=785.837 E(ELEC)=-19473.610 | | E(HARM)=73.652 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=55.896 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17021.661 grad(E)=2.694 E(BOND)=388.707 E(ANGL)=249.899 | | E(DIHE)=865.865 E(IMPR)=65.535 E(VDW )=810.629 E(ELEC)=-19549.115 | | E(HARM)=96.414 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=47.706 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-17021.758 grad(E)=2.823 E(BOND)=389.685 E(ANGL)=250.448 | | E(DIHE)=865.784 E(IMPR)=65.495 E(VDW )=811.961 E(ELEC)=-19552.901 | | E(HARM)=97.652 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=47.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-17057.992 grad(E)=2.991 E(BOND)=393.041 E(ANGL)=251.529 | | E(DIHE)=863.973 E(IMPR)=64.322 E(VDW )=845.234 E(ELEC)=-19642.055 | | E(HARM)=124.394 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=39.709 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-17058.827 grad(E)=2.579 E(BOND)=388.788 E(ANGL)=250.550 | | E(DIHE)=864.204 E(IMPR)=64.424 E(VDW )=840.432 E(ELEC)=-19630.332 | | E(HARM)=120.644 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=40.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-17095.395 grad(E)=2.316 E(BOND)=394.205 E(ANGL)=242.842 | | E(DIHE)=862.382 E(IMPR)=63.928 E(VDW )=859.901 E(ELEC)=-19699.645 | | E(HARM)=140.916 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=37.970 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-17096.670 grad(E)=2.771 E(BOND)=400.324 E(ANGL)=242.353 | | E(DIHE)=861.986 E(IMPR)=63.885 E(VDW )=864.480 E(ELEC)=-19715.313 | | E(HARM)=145.798 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=37.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-17135.584 grad(E)=2.585 E(BOND)=415.723 E(ANGL)=236.213 | | E(DIHE)=859.966 E(IMPR)=64.006 E(VDW )=879.120 E(ELEC)=-19806.544 | | E(HARM)=172.290 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=41.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-17135.599 grad(E)=2.635 E(BOND)=416.519 E(ANGL)=236.243 | | E(DIHE)=859.928 E(IMPR)=64.017 E(VDW )=879.454 E(ELEC)=-19808.390 | | E(HARM)=172.859 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=41.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-17166.409 grad(E)=2.658 E(BOND)=424.691 E(ANGL)=232.394 | | E(DIHE)=857.840 E(IMPR)=64.697 E(VDW )=890.732 E(ELEC)=-19886.439 | | E(HARM)=197.723 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=48.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-17166.821 grad(E)=2.379 E(BOND)=421.355 E(ANGL)=232.219 | | E(DIHE)=858.048 E(IMPR)=64.599 E(VDW )=889.376 E(ELEC)=-19878.374 | | E(HARM)=195.035 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=48.017 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-17194.021 grad(E)=2.179 E(BOND)=416.126 E(ANGL)=229.515 | | E(DIHE)=856.373 E(IMPR)=65.478 E(VDW )=898.852 E(ELEC)=-19924.927 | | E(HARM)=212.441 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=50.471 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-17194.203 grad(E)=2.352 E(BOND)=417.230 E(ANGL)=229.650 | | E(DIHE)=856.228 E(IMPR)=65.571 E(VDW )=899.752 E(ELEC)=-19929.053 | | E(HARM)=214.049 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=50.710 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-17222.241 grad(E)=2.309 E(BOND)=410.161 E(ANGL)=230.896 | | E(DIHE)=854.290 E(IMPR)=66.774 E(VDW )=911.031 E(ELEC)=-19977.254 | | E(HARM)=231.605 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=48.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-17222.326 grad(E)=2.438 E(BOND)=410.859 E(ANGL)=231.250 | | E(DIHE)=854.178 E(IMPR)=66.853 E(VDW )=911.739 E(ELEC)=-19980.079 | | E(HARM)=232.683 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=48.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-17253.519 grad(E)=1.993 E(BOND)=402.927 E(ANGL)=241.743 | | E(DIHE)=851.099 E(IMPR)=68.772 E(VDW )=920.166 E(ELEC)=-20033.902 | | E(HARM)=251.000 E(CDIH)=1.505 E(NCS )=0.000 E(NOE )=43.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-17253.838 grad(E)=2.196 E(BOND)=404.188 E(ANGL)=243.471 | | E(DIHE)=850.760 E(IMPR)=69.012 E(VDW )=921.311 E(ELEC)=-20039.947 | | E(HARM)=253.175 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=42.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-17274.753 grad(E)=2.588 E(BOND)=403.930 E(ANGL)=253.177 | | E(DIHE)=847.736 E(IMPR)=71.285 E(VDW )=925.122 E(ELEC)=-20085.397 | | E(HARM)=269.209 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=38.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-17275.421 grad(E)=2.186 E(BOND)=401.117 E(ANGL)=251.160 | | E(DIHE)=848.181 E(IMPR)=70.919 E(VDW )=924.419 E(ELEC)=-20078.575 | | E(HARM)=266.699 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=39.468 | | 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 561612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-17300.369 grad(E)=1.896 E(BOND)=404.024 E(ANGL)=258.942 | | E(DIHE)=845.473 E(IMPR)=72.966 E(VDW )=921.826 E(ELEC)=-20123.892 | | E(HARM)=279.207 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=39.341 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44428 9.75100 -24.33501 velocity [A/ps] : 0.00572 -0.00871 0.00539 ang. mom. [amu A/ps] : 6883.27120 148284.30246 32476.21325 kin. ener. [Kcal/mol] : 0.04856 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44428 9.75100 -24.33501 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15865.488 E(kin)=1714.088 temperature=97.333 | | Etotal =-17579.576 grad(E)=1.995 E(BOND)=404.024 E(ANGL)=258.942 | | E(DIHE)=845.473 E(IMPR)=72.966 E(VDW )=921.826 E(ELEC)=-20123.892 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=39.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14217.077 E(kin)=1569.500 temperature=89.123 | | Etotal =-15786.577 grad(E)=16.111 E(BOND)=930.362 E(ANGL)=641.791 | | E(DIHE)=835.463 E(IMPR)=91.272 E(VDW )=864.093 E(ELEC)=-19819.145 | | E(HARM)=611.334 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=53.838 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14830.905 E(kin)=1495.784 temperature=84.937 | | Etotal =-16326.689 grad(E)=13.360 E(BOND)=738.312 E(ANGL)=532.565 | | E(DIHE)=840.879 E(IMPR)=83.367 E(VDW )=940.864 E(ELEC)=-19973.238 | | E(HARM)=459.145 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=48.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=521.544 E(kin)=178.151 temperature=10.116 | | Etotal =421.761 grad(E)=2.341 E(BOND)=93.064 E(ANGL)=91.243 | | E(DIHE)=2.772 E(IMPR)=5.224 E(VDW )=39.410 E(ELEC)=108.785 | | E(HARM)=211.331 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14453.797 E(kin)=1783.770 temperature=101.290 | | Etotal =-16237.566 grad(E)=15.384 E(BOND)=735.872 E(ANGL)=620.961 | | E(DIHE)=828.846 E(IMPR)=94.626 E(VDW )=1014.098 E(ELEC)=-20131.138 | | E(HARM)=544.456 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=51.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14310.651 E(kin)=1807.929 temperature=102.662 | | Etotal =-16118.580 grad(E)=14.569 E(BOND)=777.251 E(ANGL)=594.998 | | E(DIHE)=830.927 E(IMPR)=95.265 E(VDW )=932.475 E(ELEC)=-20002.151 | | E(HARM)=598.990 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=49.909 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.177 E(kin)=118.658 temperature=6.738 | | Etotal =141.370 grad(E)=1.551 E(BOND)=83.491 E(ANGL)=65.683 | | E(DIHE)=2.737 E(IMPR)=3.460 E(VDW )=51.684 E(ELEC)=105.256 | | E(HARM)=30.410 E(CDIH)=0.860 E(NCS )=0.000 E(NOE )=3.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14570.778 E(kin)=1651.856 temperature=93.800 | | Etotal =-16222.634 grad(E)=13.964 E(BOND)=757.781 E(ANGL)=563.782 | | E(DIHE)=835.903 E(IMPR)=89.316 E(VDW )=936.669 E(ELEC)=-19987.695 | | E(HARM)=529.068 E(CDIH)=3.543 E(NCS )=0.000 E(NOE )=48.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=454.671 E(kin)=217.410 temperature=12.346 | | Etotal =331.302 grad(E)=2.076 E(BOND)=90.525 E(ANGL)=85.406 | | E(DIHE)=5.687 E(IMPR)=7.418 E(VDW )=46.150 E(ELEC)=108.007 | | E(HARM)=166.379 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=4.025 | | 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 561884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14407.856 E(kin)=1825.223 temperature=103.644 | | Etotal =-16233.079 grad(E)=13.403 E(BOND)=760.562 E(ANGL)=531.162 | | E(DIHE)=835.218 E(IMPR)=94.313 E(VDW )=892.123 E(ELEC)=-19977.122 | | E(HARM)=581.459 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=43.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14445.667 E(kin)=1754.885 temperature=99.650 | | Etotal =-16200.552 grad(E)=14.188 E(BOND)=768.362 E(ANGL)=579.046 | | E(DIHE)=830.353 E(IMPR)=91.642 E(VDW )=965.273 E(ELEC)=-20038.290 | | E(HARM)=548.581 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=50.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.313 E(kin)=102.061 temperature=5.795 | | Etotal =100.106 grad(E)=1.385 E(BOND)=73.571 E(ANGL)=46.465 | | E(DIHE)=3.398 E(IMPR)=2.854 E(VDW )=29.980 E(ELEC)=40.559 | | E(HARM)=15.104 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=3.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14529.074 E(kin)=1686.199 temperature=95.750 | | Etotal =-16215.274 grad(E)=14.039 E(BOND)=761.308 E(ANGL)=568.870 | | E(DIHE)=834.053 E(IMPR)=90.091 E(VDW )=946.204 E(ELEC)=-20004.560 | | E(HARM)=535.572 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=49.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=376.059 E(kin)=193.242 temperature=10.973 | | Etotal =276.808 grad(E)=1.877 E(BOND)=85.395 E(ANGL)=75.062 | | E(DIHE)=5.680 E(IMPR)=6.372 E(VDW )=43.603 E(ELEC)=94.309 | | E(HARM)=136.438 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=4.013 | | 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 561652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14501.830 E(kin)=1699.456 temperature=96.503 | | Etotal =-16201.286 grad(E)=14.581 E(BOND)=791.703 E(ANGL)=575.117 | | E(DIHE)=850.238 E(IMPR)=85.144 E(VDW )=944.599 E(ELEC)=-20049.510 | | E(HARM)=547.184 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=52.273 | | 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)=-14461.202 E(kin)=1775.750 temperature=100.835 | | Etotal =-16236.952 grad(E)=14.212 E(BOND)=750.914 E(ANGL)=557.872 | | E(DIHE)=844.639 E(IMPR)=90.396 E(VDW )=917.657 E(ELEC)=-20007.972 | | E(HARM)=557.260 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=48.484 | | 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)=26.296 E(kin)=69.902 temperature=3.969 | | Etotal =68.223 grad(E)=0.730 E(BOND)=58.571 E(ANGL)=30.481 | | E(DIHE)=3.771 E(IMPR)=2.018 E(VDW )=28.079 E(ELEC)=48.073 | | E(HARM)=12.051 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=4.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14512.106 E(kin)=1708.587 temperature=97.021 | | Etotal =-16220.693 grad(E)=14.082 E(BOND)=758.710 E(ANGL)=566.120 | | E(DIHE)=836.700 E(IMPR)=90.167 E(VDW )=939.067 E(ELEC)=-20005.413 | | E(HARM)=540.994 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=49.278 | | 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 200 steps ----------------------- | E(kin)+E(total)=327.264 E(kin)=175.306 temperature=9.955 | | Etotal =242.320 grad(E)=1.668 E(BOND)=79.669 E(ANGL)=66.938 | | E(DIHE)=6.983 E(IMPR)=5.611 E(VDW )=42.141 E(ELEC)=85.150 | | E(HARM)=118.684 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44046 9.75041 -24.33748 velocity [A/ps] : 0.00339 0.00007 -0.02467 ang. mom. [amu A/ps] : 17989.61424 59194.20449 213659.05913 kin. ener. [Kcal/mol] : 0.21895 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44046 9.75041 -24.33748 velocity [A/ps] : 0.01031 0.01953 -0.01707 ang. mom. [amu A/ps] : 40165.01951-184417.21579 -12399.79591 kin. ener. [Kcal/mol] : 0.27508 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44046 9.75041 -24.33748 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13171.242 E(kin)=3577.228 temperature=203.131 | | Etotal =-16748.470 grad(E)=14.281 E(BOND)=791.703 E(ANGL)=575.117 | | E(DIHE)=850.238 E(IMPR)=85.144 E(VDW )=944.599 E(ELEC)=-20049.510 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=52.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10863.043 E(kin)=3304.787 temperature=187.660 | | Etotal =-14167.831 grad(E)=23.732 E(BOND)=1523.212 E(ANGL)=1039.345 | | E(DIHE)=834.844 E(IMPR)=111.282 E(VDW )=823.440 E(ELEC)=-19630.792 | | E(HARM)=1070.284 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=52.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11782.645 E(kin)=3144.343 temperature=178.549 | | Etotal =-14926.988 grad(E)=21.388 E(BOND)=1258.635 E(ANGL)=904.247 | | E(DIHE)=846.209 E(IMPR)=98.557 E(VDW )=937.202 E(ELEC)=-19868.784 | | E(HARM)=838.047 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=53.381 | | 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)=750.414 E(kin)=217.551 temperature=12.354 | | Etotal =635.673 grad(E)=1.902 E(BOND)=128.431 E(ANGL)=109.146 | | E(DIHE)=4.803 E(IMPR)=5.683 E(VDW )=80.142 E(ELEC)=182.419 | | E(HARM)=366.210 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=5.821 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10995.606 E(kin)=3525.182 temperature=200.175 | | Etotal =-14520.787 grad(E)=23.692 E(BOND)=1341.062 E(ANGL)=1072.677 | | E(DIHE)=827.588 E(IMPR)=100.987 E(VDW )=1107.889 E(ELEC)=-19939.737 | | E(HARM)=910.081 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=55.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10902.621 E(kin)=3551.529 temperature=201.671 | | Etotal =-14454.149 grad(E)=22.884 E(BOND)=1377.342 E(ANGL)=1002.940 | | E(DIHE)=831.754 E(IMPR)=106.424 E(VDW )=970.701 E(ELEC)=-19779.693 | | E(HARM)=971.305 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=59.321 | | 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)=48.337 E(kin)=118.136 temperature=6.708 | | Etotal =125.980 grad(E)=0.982 E(BOND)=93.917 E(ANGL)=68.417 | | E(DIHE)=2.993 E(IMPR)=2.785 E(VDW )=91.990 E(ELEC)=110.481 | | E(HARM)=34.368 E(CDIH)=2.003 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11342.633 E(kin)=3347.936 temperature=190.110 | | Etotal =-14690.569 grad(E)=22.136 E(BOND)=1317.988 E(ANGL)=953.594 | | E(DIHE)=838.981 E(IMPR)=102.491 E(VDW )=953.952 E(ELEC)=-19824.239 | | E(HARM)=904.676 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=56.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=690.174 E(kin)=268.500 temperature=15.247 | | Etotal =515.625 grad(E)=1.688 E(BOND)=127.202 E(ANGL)=103.595 | | E(DIHE)=8.261 E(IMPR)=5.958 E(VDW )=87.880 E(ELEC)=157.244 | | E(HARM)=268.486 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=5.696 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10974.822 E(kin)=3542.195 temperature=201.141 | | Etotal =-14517.017 grad(E)=22.634 E(BOND)=1332.150 E(ANGL)=978.467 | | E(DIHE)=839.875 E(IMPR)=102.038 E(VDW )=936.402 E(ELEC)=-19748.525 | | E(HARM)=979.903 E(CDIH)=9.329 E(NCS )=0.000 E(NOE )=53.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10989.648 E(kin)=3518.245 temperature=199.781 | | Etotal =-14507.893 grad(E)=22.691 E(BOND)=1353.910 E(ANGL)=989.565 | | E(DIHE)=835.109 E(IMPR)=98.227 E(VDW )=1001.894 E(ELEC)=-19784.579 | | E(HARM)=937.483 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=54.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.214 E(kin)=103.535 temperature=5.879 | | Etotal =101.139 grad(E)=0.957 E(BOND)=81.212 E(ANGL)=50.141 | | E(DIHE)=4.623 E(IMPR)=1.708 E(VDW )=49.589 E(ELEC)=46.784 | | E(HARM)=37.367 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=4.923 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11224.972 E(kin)=3404.705 temperature=193.334 | | Etotal =-14629.677 grad(E)=22.321 E(BOND)=1329.962 E(ANGL)=965.584 | | E(DIHE)=837.691 E(IMPR)=101.069 E(VDW )=969.932 E(ELEC)=-19811.019 | | E(HARM)=915.612 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=55.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=587.653 E(kin)=240.999 temperature=13.685 | | Etotal =433.672 grad(E)=1.508 E(BOND)=115.204 E(ANGL)=90.996 | | E(DIHE)=7.480 E(IMPR)=5.355 E(VDW )=80.493 E(ELEC)=132.525 | | E(HARM)=220.819 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=5.548 | | 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 562792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11086.300 E(kin)=3609.205 temperature=204.946 | | Etotal =-14695.505 grad(E)=22.004 E(BOND)=1306.424 E(ANGL)=906.756 | | E(DIHE)=857.401 E(IMPR)=106.143 E(VDW )=986.188 E(ELEC)=-19798.764 | | E(HARM)=879.082 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=56.294 | | 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)=-11010.569 E(kin)=3542.634 temperature=201.166 | | Etotal =-14553.202 grad(E)=22.673 E(BOND)=1353.587 E(ANGL)=974.963 | | E(DIHE)=853.063 E(IMPR)=102.296 E(VDW )=959.141 E(ELEC)=-19797.899 | | E(HARM)=937.114 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=58.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.512 E(kin)=69.974 temperature=3.973 | | Etotal =75.508 grad(E)=0.452 E(BOND)=68.718 E(ANGL)=38.708 | | E(DIHE)=3.742 E(IMPR)=2.699 E(VDW )=31.145 E(ELEC)=45.321 | | E(HARM)=29.451 E(CDIH)=2.277 E(NCS )=0.000 E(NOE )=5.265 | | 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)=-11171.371 E(kin)=3439.187 temperature=195.292 | | Etotal =-14610.558 grad(E)=22.409 E(BOND)=1335.868 E(ANGL)=967.929 | | E(DIHE)=841.534 E(IMPR)=101.376 E(VDW )=967.235 E(ELEC)=-19807.739 | | E(HARM)=920.987 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=56.367 | | 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 200 steps ----------------------- | E(kin)+E(total)=517.455 E(kin)=219.890 temperature=12.486 | | Etotal =378.914 grad(E)=1.334 E(BOND)=106.015 E(ANGL)=81.248 | | E(DIHE)=9.475 E(IMPR)=4.859 E(VDW )=71.580 E(ELEC)=117.124 | | E(HARM)=192.027 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=5.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43620 9.75116 -24.34178 velocity [A/ps] : 0.00500 -0.00891 0.00385 ang. mom. [amu A/ps] : 18346.15285 94782.19143 292191.31552 kin. ener. [Kcal/mol] : 0.04211 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43620 9.75116 -24.34178 velocity [A/ps] : -0.00909 0.03380 -0.00406 ang. mom. [amu A/ps] : -30005.17604-178409.19580 -20984.82959 kin. ener. [Kcal/mol] : 0.43837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43620 9.75116 -24.34178 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10246.286 E(kin)=5328.300 temperature=302.564 | | Etotal =-15574.586 grad(E)=21.571 E(BOND)=1306.424 E(ANGL)=906.756 | | E(DIHE)=857.401 E(IMPR)=106.143 E(VDW )=986.188 E(ELEC)=-19798.764 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=56.294 | | 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 563078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7342.647 E(kin)=5079.564 temperature=288.440 | | Etotal =-12422.211 grad(E)=29.351 E(BOND)=2142.891 E(ANGL)=1445.131 | | E(DIHE)=849.958 E(IMPR)=131.653 E(VDW )=874.713 E(ELEC)=-19407.505 | | E(HARM)=1470.117 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=60.732 | | 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)=-8527.096 E(kin)=4806.418 temperature=272.929 | | Etotal =-13333.513 grad(E)=27.345 E(BOND)=1827.219 E(ANGL)=1291.622 | | E(DIHE)=854.025 E(IMPR)=114.426 E(VDW )=978.819 E(ELEC)=-19647.755 | | E(HARM)=1180.127 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=61.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=961.065 E(kin)=253.399 temperature=14.389 | | Etotal =826.226 grad(E)=1.719 E(BOND)=151.448 E(ANGL)=129.623 | | E(DIHE)=4.562 E(IMPR)=8.156 E(VDW )=77.553 E(ELEC)=181.816 | | E(HARM)=510.174 E(CDIH)=3.155 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 563352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7342.662 E(kin)=5243.777 temperature=297.764 | | Etotal =-12586.440 grad(E)=30.305 E(BOND)=2052.910 E(ANGL)=1514.791 | | E(DIHE)=850.915 E(IMPR)=112.574 E(VDW )=1086.462 E(ELEC)=-19589.064 | | E(HARM)=1320.559 E(CDIH)=5.960 E(NCS )=0.000 E(NOE )=58.452 | | 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)=-7319.115 E(kin)=5290.462 temperature=300.415 | | Etotal =-12609.577 grad(E)=29.037 E(BOND)=1988.588 E(ANGL)=1413.884 | | E(DIHE)=850.727 E(IMPR)=122.308 E(VDW )=957.638 E(ELEC)=-19375.304 | | E(HARM)=1367.445 E(CDIH)=7.790 E(NCS )=0.000 E(NOE )=57.345 | | 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)=18.463 E(kin)=117.428 temperature=6.668 | | Etotal =116.860 grad(E)=0.957 E(BOND)=80.044 E(ANGL)=79.433 | | E(DIHE)=2.571 E(IMPR)=4.642 E(VDW )=60.885 E(ELEC)=95.167 | | E(HARM)=41.225 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7923.105 E(kin)=5048.440 temperature=286.672 | | Etotal =-12971.545 grad(E)=28.191 E(BOND)=1907.903 E(ANGL)=1352.753 | | E(DIHE)=852.376 E(IMPR)=118.367 E(VDW )=968.228 E(ELEC)=-19511.529 | | E(HARM)=1273.786 E(CDIH)=7.314 E(NCS )=0.000 E(NOE )=59.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=909.284 E(kin)=312.370 temperature=17.738 | | Etotal =692.224 grad(E)=1.628 E(BOND)=145.539 E(ANGL)=123.664 | | E(DIHE)=4.054 E(IMPR)=7.718 E(VDW )=70.518 E(ELEC)=199.033 | | E(HARM)=373.845 E(CDIH)=2.723 E(NCS )=0.000 E(NOE )=3.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7348.738 E(kin)=5310.368 temperature=301.546 | | Etotal =-12659.106 grad(E)=28.691 E(BOND)=1912.077 E(ANGL)=1416.119 | | E(DIHE)=860.546 E(IMPR)=114.354 E(VDW )=910.969 E(ELEC)=-19339.918 | | E(HARM)=1399.186 E(CDIH)=9.061 E(NCS )=0.000 E(NOE )=58.501 | | 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)=-7405.288 E(kin)=5282.898 temperature=299.986 | | Etotal =-12688.187 grad(E)=28.893 E(BOND)=1971.643 E(ANGL)=1381.898 | | E(DIHE)=854.964 E(IMPR)=111.569 E(VDW )=995.478 E(ELEC)=-19408.277 | | E(HARM)=1332.963 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=61.820 | | 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)=26.005 E(kin)=106.161 temperature=6.028 | | Etotal =107.310 grad(E)=0.848 E(BOND)=71.919 E(ANGL)=67.838 | | E(DIHE)=3.179 E(IMPR)=2.359 E(VDW )=56.305 E(ELEC)=68.608 | | E(HARM)=33.982 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=1.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7750.500 E(kin)=5126.593 temperature=291.110 | | Etotal =-12877.092 grad(E)=28.425 E(BOND)=1929.150 E(ANGL)=1362.468 | | E(DIHE)=853.239 E(IMPR)=116.101 E(VDW )=977.312 E(ELEC)=-19477.112 | | E(HARM)=1293.512 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=60.110 | | 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 150 steps ----------------------- | E(kin)+E(total)=781.671 E(kin)=284.645 temperature=16.163 | | Etotal =584.064 grad(E)=1.455 E(BOND)=129.414 E(ANGL)=109.169 | | E(DIHE)=3.976 E(IMPR)=7.200 E(VDW )=67.357 E(ELEC)=174.206 | | E(HARM)=307.143 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=3.589 | | 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 562850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7456.061 E(kin)=5442.178 temperature=309.031 | | Etotal =-12898.239 grad(E)=27.866 E(BOND)=1937.706 E(ANGL)=1324.654 | | E(DIHE)=856.038 E(IMPR)=105.337 E(VDW )=1012.054 E(ELEC)=-19473.926 | | E(HARM)=1269.416 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=63.873 | | 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)=-7368.408 E(kin)=5304.530 temperature=301.214 | | Etotal =-12672.938 grad(E)=28.919 E(BOND)=1972.454 E(ANGL)=1384.123 | | E(DIHE)=859.363 E(IMPR)=114.621 E(VDW )=940.748 E(ELEC)=-19366.006 | | E(HARM)=1354.364 E(CDIH)=8.168 E(NCS )=0.000 E(NOE )=59.227 | | 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)=28.111 E(kin)=80.014 temperature=4.544 | | Etotal =91.790 grad(E)=0.626 E(BOND)=74.224 E(ANGL)=55.387 | | E(DIHE)=2.149 E(IMPR)=4.252 E(VDW )=45.814 E(ELEC)=60.350 | | E(HARM)=43.145 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=3.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7654.977 E(kin)=5171.077 temperature=293.636 | | Etotal =-12826.054 grad(E)=28.549 E(BOND)=1939.976 E(ANGL)=1367.882 | | E(DIHE)=854.770 E(IMPR)=115.731 E(VDW )=968.171 E(ELEC)=-19449.335 | | E(HARM)=1308.725 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=59.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=697.014 E(kin)=261.350 temperature=14.841 | | Etotal =515.528 grad(E)=1.316 E(BOND)=119.541 E(ANGL)=98.961 | | E(DIHE)=4.477 E(IMPR)=6.619 E(VDW )=64.639 E(ELEC)=161.201 | | E(HARM)=268.164 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=3.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43814 9.74999 -24.34482 velocity [A/ps] : 0.02476 -0.03180 0.03810 ang. mom. [amu A/ps] : -39375.83569-199886.60485-103695.28250 kin. ener. [Kcal/mol] : 1.08591 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43814 9.74999 -24.34482 velocity [A/ps] : 0.03175 -0.01402 -0.00936 ang. mom. [amu A/ps] : -28431.03854 66788.65384 9335.82875 kin. ener. [Kcal/mol] : 0.45623 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43814 9.74999 -24.34482 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7139.499 E(kin)=7028.157 temperature=399.089 | | Etotal =-14167.656 grad(E)=27.421 E(BOND)=1937.706 E(ANGL)=1324.654 | | E(DIHE)=856.038 E(IMPR)=105.337 E(VDW )=1012.054 E(ELEC)=-19473.926 | | E(HARM)=0.000 E(CDIH)=6.608 E(NCS )=0.000 E(NOE )=63.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3751.718 E(kin)=6809.120 temperature=386.651 | | Etotal =-10560.838 grad(E)=34.270 E(BOND)=2630.002 E(ANGL)=1895.722 | | E(DIHE)=856.507 E(IMPR)=136.709 E(VDW )=871.309 E(ELEC)=-18941.793 | | E(HARM)=1905.268 E(CDIH)=20.323 E(NCS )=0.000 E(NOE )=65.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5204.649 E(kin)=6487.137 temperature=368.368 | | Etotal =-11691.786 grad(E)=32.268 E(BOND)=2382.776 E(ANGL)=1681.667 | | E(DIHE)=859.546 E(IMPR)=121.278 E(VDW )=991.308 E(ELEC)=-19262.683 | | E(HARM)=1456.698 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=65.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1130.370 E(kin)=269.878 temperature=15.325 | | Etotal =1009.422 grad(E)=1.629 E(BOND)=177.725 E(ANGL)=145.431 | | E(DIHE)=1.783 E(IMPR)=8.560 E(VDW )=90.182 E(ELEC)=194.973 | | E(HARM)=642.156 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=2.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3772.261 E(kin)=7067.049 temperature=401.298 | | Etotal =-10839.309 grad(E)=34.614 E(BOND)=2642.658 E(ANGL)=1912.973 | | E(DIHE)=845.332 E(IMPR)=128.187 E(VDW )=1083.575 E(ELEC)=-19293.181 | | E(HARM)=1763.299 E(CDIH)=14.713 E(NCS )=0.000 E(NOE )=63.135 | | 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)=-3713.306 E(kin)=7055.530 temperature=400.644 | | Etotal =-10768.836 grad(E)=34.138 E(BOND)=2601.341 E(ANGL)=1843.485 | | E(DIHE)=851.945 E(IMPR)=127.623 E(VDW )=931.236 E(ELEC)=-18973.977 | | E(HARM)=1771.837 E(CDIH)=11.899 E(NCS )=0.000 E(NOE )=65.775 | | 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)=27.222 E(kin)=102.144 temperature=5.800 | | Etotal =106.552 grad(E)=0.685 E(BOND)=93.738 E(ANGL)=80.562 | | E(DIHE)=4.499 E(IMPR)=2.581 E(VDW )=77.799 E(ELEC)=136.154 | | E(HARM)=31.132 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=4.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4458.977 E(kin)=6771.334 temperature=384.506 | | Etotal =-11230.311 grad(E)=33.203 E(BOND)=2492.058 E(ANGL)=1762.576 | | E(DIHE)=855.746 E(IMPR)=124.451 E(VDW )=961.272 E(ELEC)=-19118.330 | | E(HARM)=1614.267 E(CDIH)=12.045 E(NCS )=0.000 E(NOE )=65.604 | | 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 100 steps ----------------------- | E(kin)+E(total)=1093.281 E(kin)=349.859 temperature=19.867 | | Etotal =853.289 grad(E)=1.561 E(BOND)=179.246 E(ANGL)=142.711 | | E(DIHE)=5.114 E(IMPR)=7.073 E(VDW )=89.414 E(ELEC)=221.617 | | E(HARM)=481.140 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=3.982 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3822.771 E(kin)=6991.614 temperature=397.014 | | Etotal =-10814.385 grad(E)=34.005 E(BOND)=2631.722 E(ANGL)=1847.047 | | E(DIHE)=857.154 E(IMPR)=124.504 E(VDW )=984.045 E(ELEC)=-19027.678 | | E(HARM)=1684.627 E(CDIH)=18.935 E(NCS )=0.000 E(NOE )=65.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3872.539 E(kin)=7048.740 temperature=400.258 | | Etotal =-10921.279 grad(E)=33.901 E(BOND)=2588.831 E(ANGL)=1829.431 | | E(DIHE)=854.782 E(IMPR)=127.913 E(VDW )=1004.223 E(ELEC)=-19051.564 | | E(HARM)=1648.794 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=64.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.799 E(kin)=99.160 temperature=5.631 | | Etotal =101.234 grad(E)=0.606 E(BOND)=79.497 E(ANGL)=68.803 | | E(DIHE)=4.506 E(IMPR)=3.314 E(VDW )=32.837 E(ELEC)=97.038 | | E(HARM)=50.129 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=4.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4263.498 E(kin)=6863.803 temperature=389.757 | | Etotal =-11127.300 grad(E)=33.436 E(BOND)=2524.316 E(ANGL)=1784.861 | | E(DIHE)=855.424 E(IMPR)=125.605 E(VDW )=975.589 E(ELEC)=-19096.075 | | E(HARM)=1625.776 E(CDIH)=12.047 E(NCS )=0.000 E(NOE )=65.155 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=934.814 E(kin)=319.342 temperature=18.134 | | Etotal =714.171 grad(E)=1.362 E(BOND)=160.022 E(ANGL)=127.078 | | E(DIHE)=4.941 E(IMPR)=6.299 E(VDW )=78.098 E(ELEC)=192.021 | | E(HARM)=394.250 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=4.137 | | 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 563510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3883.900 E(kin)=7245.796 temperature=411.448 | | Etotal =-11129.696 grad(E)=33.160 E(BOND)=2519.976 E(ANGL)=1683.588 | | E(DIHE)=861.456 E(IMPR)=130.392 E(VDW )=1013.081 E(ELEC)=-19056.207 | | E(HARM)=1647.572 E(CDIH)=10.527 E(NCS )=0.000 E(NOE )=59.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3804.271 E(kin)=7061.359 temperature=400.975 | | Etotal =-10865.630 grad(E)=33.947 E(BOND)=2585.033 E(ANGL)=1811.919 | | E(DIHE)=863.669 E(IMPR)=129.435 E(VDW )=979.261 E(ELEC)=-19019.537 | | E(HARM)=1712.405 E(CDIH)=10.775 E(NCS )=0.000 E(NOE )=61.410 | | 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)=27.165 E(kin)=85.661 temperature=4.864 | | Etotal =96.666 grad(E)=0.570 E(BOND)=76.255 E(ANGL)=54.814 | | E(DIHE)=4.927 E(IMPR)=3.229 E(VDW )=20.867 E(ELEC)=57.376 | | E(HARM)=31.558 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=3.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4148.691 E(kin)=6913.192 temperature=392.561 | | Etotal =-11061.883 grad(E)=33.563 E(BOND)=2539.495 E(ANGL)=1791.626 | | E(DIHE)=857.485 E(IMPR)=126.562 E(VDW )=976.507 E(ELEC)=-19076.940 | | E(HARM)=1647.434 E(CDIH)=11.729 E(NCS )=0.000 E(NOE )=64.219 | | 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 200 steps ----------------------- | E(kin)+E(total)=833.747 E(kin)=292.638 temperature=16.617 | | Etotal =630.638 grad(E)=1.233 E(BOND)=146.117 E(ANGL)=114.018 | | E(DIHE)=6.093 E(IMPR)=5.926 E(VDW )=68.453 E(ELEC)=171.975 | | E(HARM)=343.847 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=4.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44158 9.74945 -24.34141 velocity [A/ps] : -0.02385 0.01065 -0.00507 ang. mom. [amu A/ps] : 12499.53501 27458.55393 108546.54351 kin. ener. [Kcal/mol] : 0.24993 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44158 9.74945 -24.34141 velocity [A/ps] : -0.04884 -0.02239 0.02010 ang. mom. [amu A/ps] :-220892.03853 353098.05688-373732.12234 kin. ener. [Kcal/mol] : 1.16166 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44158 9.74945 -24.34141 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4022.124 E(kin)=8755.144 temperature=497.155 | | Etotal =-12777.268 grad(E)=32.636 E(BOND)=2519.976 E(ANGL)=1683.588 | | E(DIHE)=861.456 E(IMPR)=130.392 E(VDW )=1013.081 E(ELEC)=-19056.207 | | E(HARM)=0.000 E(CDIH)=10.527 E(NCS )=0.000 E(NOE )=59.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-52.538 E(kin)=8551.077 temperature=485.567 | | Etotal =-8603.615 grad(E)=39.527 E(BOND)=3364.670 E(ANGL)=2281.420 | | E(DIHE)=862.063 E(IMPR)=153.319 E(VDW )=796.467 E(ELEC)=-18482.636 | | E(HARM)=2337.885 E(CDIH)=20.758 E(NCS )=0.000 E(NOE )=62.440 | | 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)=-1807.402 E(kin)=8153.403 temperature=462.986 | | Etotal =-9960.805 grad(E)=36.784 E(BOND)=2960.901 E(ANGL)=2116.363 | | E(DIHE)=865.670 E(IMPR)=139.266 E(VDW )=924.959 E(ELEC)=-18812.778 | | E(HARM)=1764.205 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=68.109 | | 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)=1353.608 E(kin)=315.435 temperature=17.912 | | Etotal =1238.215 grad(E)=1.696 E(BOND)=208.078 E(ANGL)=169.199 | | E(DIHE)=4.179 E(IMPR)=7.690 E(VDW )=97.545 E(ELEC)=226.069 | | E(HARM)=802.291 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=4.953 | | 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 564287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-250.961 E(kin)=8845.552 temperature=502.289 | | Etotal =-9096.513 grad(E)=38.525 E(BOND)=3183.641 E(ANGL)=2357.548 | | E(DIHE)=843.612 E(IMPR)=145.154 E(VDW )=1009.695 E(ELEC)=-18799.934 | | E(HARM)=2087.928 E(CDIH)=13.040 E(NCS )=0.000 E(NOE )=62.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-149.328 E(kin)=8843.811 temperature=502.190 | | Etotal =-8993.140 grad(E)=38.570 E(BOND)=3240.908 E(ANGL)=2285.506 | | E(DIHE)=854.212 E(IMPR)=146.025 E(VDW )=930.066 E(ELEC)=-18591.345 | | E(HARM)=2058.923 E(CDIH)=16.561 E(NCS )=0.000 E(NOE )=66.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.130 E(kin)=99.203 temperature=5.633 | | Etotal =129.738 grad(E)=0.585 E(BOND)=104.883 E(ANGL)=71.603 | | E(DIHE)=5.525 E(IMPR)=3.724 E(VDW )=62.282 E(ELEC)=93.170 | | E(HARM)=95.500 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=7.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-978.365 E(kin)=8498.607 temperature=482.588 | | Etotal =-9476.972 grad(E)=37.677 E(BOND)=3100.905 E(ANGL)=2200.935 | | E(DIHE)=859.941 E(IMPR)=142.645 E(VDW )=927.513 E(ELEC)=-18702.062 | | E(HARM)=1911.564 E(CDIH)=14.530 E(NCS )=0.000 E(NOE )=67.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1267.977 E(kin)=416.936 temperature=23.675 | | Etotal =1004.539 grad(E)=1.552 E(BOND)=216.216 E(ANGL)=155.016 | | E(DIHE)=7.537 E(IMPR)=6.923 E(VDW )=81.875 E(ELEC)=205.310 | | E(HARM)=590.009 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=6.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-261.191 E(kin)=8809.200 temperature=500.225 | | Etotal =-9070.391 grad(E)=38.358 E(BOND)=3177.103 E(ANGL)=2289.230 | | E(DIHE)=848.349 E(IMPR)=143.790 E(VDW )=944.494 E(ELEC)=-18593.094 | | E(HARM)=2033.806 E(CDIH)=23.401 E(NCS )=0.000 E(NOE )=62.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-247.843 E(kin)=8806.355 temperature=500.063 | | Etotal =-9054.198 grad(E)=38.405 E(BOND)=3194.036 E(ANGL)=2280.311 | | E(DIHE)=852.470 E(IMPR)=133.921 E(VDW )=963.952 E(ELEC)=-18628.420 | | E(HARM)=2064.341 E(CDIH)=15.073 E(NCS )=0.000 E(NOE )=70.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.651 E(kin)=73.242 temperature=4.159 | | Etotal =74.842 grad(E)=0.291 E(BOND)=86.892 E(ANGL)=66.833 | | E(DIHE)=5.038 E(IMPR)=5.095 E(VDW )=33.828 E(ELEC)=89.206 | | E(HARM)=15.269 E(CDIH)=4.040 E(NCS )=0.000 E(NOE )=5.251 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-734.858 E(kin)=8601.190 temperature=488.413 | | Etotal =-9336.047 grad(E)=37.920 E(BOND)=3131.949 E(ANGL)=2227.394 | | E(DIHE)=857.451 E(IMPR)=139.737 E(VDW )=939.659 E(ELEC)=-18677.515 | | E(HARM)=1962.490 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=68.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1091.214 E(kin)=372.458 temperature=21.150 | | Etotal =845.174 grad(E)=1.323 E(BOND)=188.708 E(ANGL)=137.510 | | E(DIHE)=7.664 E(IMPR)=7.584 E(VDW )=71.732 E(ELEC)=178.771 | | E(HARM)=487.173 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=6.415 | | 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 564826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-359.740 E(kin)=8999.325 temperature=511.021 | | Etotal =-9359.065 grad(E)=37.526 E(BOND)=3074.049 E(ANGL)=2196.368 | | E(DIHE)=854.204 E(IMPR)=139.056 E(VDW )=978.336 E(ELEC)=-18694.802 | | E(HARM)=2005.324 E(CDIH)=21.279 E(NCS )=0.000 E(NOE )=67.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-302.965 E(kin)=8824.723 temperature=501.106 | | Etotal =-9127.688 grad(E)=38.299 E(BOND)=3170.247 E(ANGL)=2285.366 | | E(DIHE)=853.372 E(IMPR)=148.495 E(VDW )=932.133 E(ELEC)=-18623.674 | | E(HARM)=2018.867 E(CDIH)=15.373 E(NCS )=0.000 E(NOE )=72.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.090 E(kin)=62.551 temperature=3.552 | | Etotal =69.940 grad(E)=0.317 E(BOND)=96.246 E(ANGL)=54.470 | | E(DIHE)=6.286 E(IMPR)=5.378 E(VDW )=43.766 E(ELEC)=64.418 | | E(HARM)=11.597 E(CDIH)=6.947 E(NCS )=0.000 E(NOE )=8.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-626.884 E(kin)=8657.073 temperature=491.586 | | Etotal =-9283.958 grad(E)=38.014 E(BOND)=3141.523 E(ANGL)=2241.887 | | E(DIHE)=856.431 E(IMPR)=141.927 E(VDW )=937.778 E(ELEC)=-18664.055 | | E(HARM)=1976.584 E(CDIH)=14.877 E(NCS )=0.000 E(NOE )=69.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=963.435 E(kin)=338.217 temperature=19.205 | | Etotal =738.310 grad(E)=1.168 E(BOND)=171.169 E(ANGL)=124.714 | | E(DIHE)=7.553 E(IMPR)=8.047 E(VDW )=65.944 E(ELEC)=159.844 | | E(HARM)=422.650 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=7.148 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.05858 -0.02439 0.06402 ang. mom. [amu A/ps] : 28262.86048-161165.04347 39377.97055 kin. ener. [Kcal/mol] : 2.86856 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.01358 0.01321 -0.01715 ang. mom. [amu A/ps] :-250613.63234 2447.43129 -49212.16339 kin. ener. [Kcal/mol] : 0.23042 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/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 14986 exclusions, 5043 interactions(1-4) and 9943 GB exclusions NBONDS: found 564488 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)=-789.351 E(kin)=8866.630 temperature=503.486 | | Etotal =-9655.980 grad(E)=36.986 E(BOND)=3074.049 E(ANGL)=2196.368 | | E(DIHE)=2562.613 E(IMPR)=139.056 E(VDW )=978.336 E(ELEC)=-18694.802 | | E(HARM)=0.000 E(CDIH)=21.279 E(NCS )=0.000 E(NOE )=67.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-606.506 E(kin)=8832.801 temperature=501.565 | | Etotal =-9439.307 grad(E)=36.987 E(BOND)=2898.793 E(ANGL)=2473.718 | | E(DIHE)=2173.222 E(IMPR)=153.824 E(VDW )=769.841 E(ELEC)=-18030.214 | | E(HARM)=0.000 E(CDIH)=28.733 E(NCS )=0.000 E(NOE )=92.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-685.687 E(kin)=8781.050 temperature=498.626 | | Etotal =-9466.737 grad(E)=36.728 E(BOND)=3004.043 E(ANGL)=2356.503 | | E(DIHE)=2334.271 E(IMPR)=157.482 E(VDW )=943.071 E(ELEC)=-18359.455 | | E(HARM)=0.000 E(CDIH)=17.828 E(NCS )=0.000 E(NOE )=79.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.025 E(kin)=100.217 temperature=5.691 | | Etotal =144.032 grad(E)=0.274 E(BOND)=75.167 E(ANGL)=64.403 | | E(DIHE)=115.853 E(IMPR)=10.338 E(VDW )=99.144 E(ELEC)=238.291 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=7.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-854.774 E(kin)=8793.236 temperature=499.318 | | Etotal =-9648.010 grad(E)=36.894 E(BOND)=2898.420 E(ANGL)=2508.897 | | E(DIHE)=2069.585 E(IMPR)=174.873 E(VDW )=505.519 E(ELEC)=-17913.712 | | E(HARM)=0.000 E(CDIH)=16.428 E(NCS )=0.000 E(NOE )=91.980 | | 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)=-788.170 E(kin)=8836.215 temperature=501.759 | | Etotal =-9624.384 grad(E)=36.676 E(BOND)=2959.264 E(ANGL)=2436.820 | | E(DIHE)=2082.896 E(IMPR)=171.628 E(VDW )=621.069 E(ELEC)=-18012.317 | | E(HARM)=0.000 E(CDIH)=16.822 E(NCS )=0.000 E(NOE )=99.433 | | 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)=90.548 E(kin)=75.596 temperature=4.293 | | Etotal =99.536 grad(E)=0.396 E(BOND)=74.299 E(ANGL)=49.669 | | E(DIHE)=23.139 E(IMPR)=9.357 E(VDW )=81.998 E(ELEC)=52.173 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=7.626 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-736.928 E(kin)=8808.632 temperature=500.192 | | Etotal =-9545.561 grad(E)=36.702 E(BOND)=2981.654 E(ANGL)=2396.662 | | E(DIHE)=2208.584 E(IMPR)=164.555 E(VDW )=782.070 E(ELEC)=-18185.886 | | E(HARM)=0.000 E(CDIH)=17.325 E(NCS )=0.000 E(NOE )=89.477 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.018 E(kin)=92.951 temperature=5.278 | | Etotal =146.763 grad(E)=0.342 E(BOND)=78.016 E(ANGL)=70.143 | | E(DIHE)=150.917 E(IMPR)=12.135 E(VDW )=184.927 E(ELEC)=244.701 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=12.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1088.569 E(kin)=8898.404 temperature=505.290 | | Etotal =-9986.973 grad(E)=36.736 E(BOND)=2852.672 E(ANGL)=2467.399 | | E(DIHE)=1956.716 E(IMPR)=189.650 E(VDW )=605.883 E(ELEC)=-18193.121 | | E(HARM)=0.000 E(CDIH)=24.182 E(NCS )=0.000 E(NOE )=109.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-965.472 E(kin)=8838.440 temperature=501.885 | | Etotal =-9803.912 grad(E)=36.534 E(BOND)=2933.669 E(ANGL)=2449.936 | | E(DIHE)=2005.088 E(IMPR)=183.220 E(VDW )=542.112 E(ELEC)=-18041.336 | | E(HARM)=0.000 E(CDIH)=21.442 E(NCS )=0.000 E(NOE )=101.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.265 E(kin)=77.419 temperature=4.396 | | Etotal =114.983 grad(E)=0.480 E(BOND)=60.414 E(ANGL)=56.134 | | E(DIHE)=30.156 E(IMPR)=9.016 E(VDW )=29.570 E(ELEC)=86.466 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=7.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-813.110 E(kin)=8818.568 temperature=500.757 | | Etotal =-9631.678 grad(E)=36.646 E(BOND)=2965.659 E(ANGL)=2414.420 | | E(DIHE)=2140.752 E(IMPR)=170.777 E(VDW )=702.084 E(ELEC)=-18137.703 | | E(HARM)=0.000 E(CDIH)=18.697 E(NCS )=0.000 E(NOE )=93.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.270 E(kin)=89.192 temperature=5.065 | | Etotal =183.301 grad(E)=0.401 E(BOND)=76.065 E(ANGL)=70.435 | | E(DIHE)=157.129 E(IMPR)=14.236 E(VDW )=189.435 E(ELEC)=216.920 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=12.563 | | 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 574472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1333.726 E(kin)=8842.004 temperature=502.087 | | Etotal =-10175.730 grad(E)=36.234 E(BOND)=2929.372 E(ANGL)=2491.473 | | E(DIHE)=1976.210 E(IMPR)=187.657 E(VDW )=574.166 E(ELEC)=-18434.163 | | E(HARM)=0.000 E(CDIH)=15.963 E(NCS )=0.000 E(NOE )=83.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1259.156 E(kin)=8833.665 temperature=501.614 | | Etotal =-10092.821 grad(E)=36.235 E(BOND)=2900.734 E(ANGL)=2481.826 | | E(DIHE)=1954.449 E(IMPR)=197.372 E(VDW )=639.600 E(ELEC)=-18381.156 | | E(HARM)=0.000 E(CDIH)=18.973 E(NCS )=0.000 E(NOE )=95.380 | | 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)=63.321 E(kin)=64.974 temperature=3.690 | | Etotal =80.973 grad(E)=0.347 E(BOND)=51.672 E(ANGL)=55.121 | | E(DIHE)=11.752 E(IMPR)=5.190 E(VDW )=26.128 E(ELEC)=55.287 | | E(HARM)=0.000 E(CDIH)=5.124 E(NCS )=0.000 E(NOE )=7.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-924.621 E(kin)=8822.342 temperature=500.971 | | Etotal =-9746.964 grad(E)=36.544 E(BOND)=2949.427 E(ANGL)=2431.271 | | E(DIHE)=2094.176 E(IMPR)=177.425 E(VDW )=686.463 E(ELEC)=-18198.566 | | E(HARM)=0.000 E(CDIH)=18.766 E(NCS )=0.000 E(NOE )=94.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=235.518 E(kin)=84.051 temperature=4.773 | | Etotal =258.285 grad(E)=0.427 E(BOND)=76.140 E(ANGL)=73.023 | | E(DIHE)=158.302 E(IMPR)=17.069 E(VDW )=166.784 E(ELEC)=217.182 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=11.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1557.676 E(kin)=8823.492 temperature=501.036 | | Etotal =-10381.168 grad(E)=35.747 E(BOND)=2901.144 E(ANGL)=2445.217 | | E(DIHE)=1963.335 E(IMPR)=204.494 E(VDW )=693.271 E(ELEC)=-18707.115 | | E(HARM)=0.000 E(CDIH)=21.764 E(NCS )=0.000 E(NOE )=96.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1473.789 E(kin)=8831.515 temperature=501.492 | | Etotal =-10305.304 grad(E)=35.977 E(BOND)=2858.688 E(ANGL)=2497.551 | | E(DIHE)=1949.572 E(IMPR)=197.522 E(VDW )=630.292 E(ELEC)=-18558.469 | | E(HARM)=0.000 E(CDIH)=20.847 E(NCS )=0.000 E(NOE )=98.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.425 E(kin)=66.996 temperature=3.804 | | Etotal =85.709 grad(E)=0.459 E(BOND)=59.595 E(ANGL)=61.730 | | E(DIHE)=17.100 E(IMPR)=6.737 E(VDW )=35.588 E(ELEC)=65.106 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=7.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1034.455 E(kin)=8824.177 temperature=501.075 | | Etotal =-9858.632 grad(E)=36.430 E(BOND)=2931.280 E(ANGL)=2444.527 | | E(DIHE)=2065.255 E(IMPR)=181.445 E(VDW )=675.229 E(ELEC)=-18270.547 | | E(HARM)=0.000 E(CDIH)=19.182 E(NCS )=0.000 E(NOE )=94.997 | | 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 250 steps ----------------------- | E(kin)+E(total)=305.587 E(kin)=81.011 temperature=4.600 | | Etotal =323.600 grad(E)=0.489 E(BOND)=81.643 E(ANGL)=75.702 | | E(DIHE)=153.140 E(IMPR)=17.515 E(VDW )=151.696 E(ELEC)=243.530 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=11.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1806.739 E(kin)=8820.997 temperature=500.895 | | Etotal =-10627.736 grad(E)=35.323 E(BOND)=2873.201 E(ANGL)=2343.585 | | E(DIHE)=1978.970 E(IMPR)=187.782 E(VDW )=704.608 E(ELEC)=-18847.707 | | E(HARM)=0.000 E(CDIH)=30.933 E(NCS )=0.000 E(NOE )=100.892 | | 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)=-1683.440 E(kin)=8833.645 temperature=501.613 | | Etotal =-10517.085 grad(E)=35.788 E(BOND)=2838.425 E(ANGL)=2450.366 | | E(DIHE)=1956.684 E(IMPR)=197.185 E(VDW )=705.741 E(ELEC)=-18798.957 | | E(HARM)=0.000 E(CDIH)=25.538 E(NCS )=0.000 E(NOE )=107.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.746 E(kin)=64.545 temperature=3.665 | | Etotal =100.783 grad(E)=0.474 E(BOND)=53.407 E(ANGL)=48.064 | | E(DIHE)=10.248 E(IMPR)=5.046 E(VDW )=29.111 E(ELEC)=41.588 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=12.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1142.619 E(kin)=8825.755 temperature=501.165 | | Etotal =-9968.374 grad(E)=36.323 E(BOND)=2915.804 E(ANGL)=2445.500 | | E(DIHE)=2047.160 E(IMPR)=184.068 E(VDW )=680.314 E(ELEC)=-18358.615 | | E(HARM)=0.000 E(CDIH)=20.242 E(NCS )=0.000 E(NOE )=97.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=370.608 E(kin)=78.587 temperature=4.462 | | Etotal =386.230 grad(E)=0.543 E(BOND)=85.015 E(ANGL)=71.871 | | E(DIHE)=145.595 E(IMPR)=17.155 E(VDW )=139.452 E(ELEC)=297.474 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=12.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1959.540 E(kin)=8931.629 temperature=507.177 | | Etotal =-10891.169 grad(E)=34.721 E(BOND)=2762.680 E(ANGL)=2352.152 | | E(DIHE)=1939.159 E(IMPR)=199.496 E(VDW )=644.007 E(ELEC)=-18894.379 | | E(HARM)=0.000 E(CDIH)=22.733 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1817.918 E(kin)=8826.073 temperature=501.183 | | Etotal =-10643.991 grad(E)=35.722 E(BOND)=2824.488 E(ANGL)=2419.043 | | E(DIHE)=1950.966 E(IMPR)=195.231 E(VDW )=683.744 E(ELEC)=-18841.526 | | E(HARM)=0.000 E(CDIH)=23.638 E(NCS )=0.000 E(NOE )=100.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.013 E(kin)=78.475 temperature=4.456 | | Etotal =103.570 grad(E)=0.529 E(BOND)=60.543 E(ANGL)=52.868 | | E(DIHE)=13.912 E(IMPR)=5.130 E(VDW )=30.058 E(ELEC)=38.698 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=6.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1239.090 E(kin)=8825.800 temperature=501.167 | | Etotal =-10064.891 grad(E)=36.237 E(BOND)=2902.759 E(ANGL)=2441.721 | | E(DIHE)=2033.418 E(IMPR)=185.663 E(VDW )=680.804 E(ELEC)=-18427.602 | | E(HARM)=0.000 E(CDIH)=20.727 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 350 steps ----------------------- | E(kin)+E(total)=417.011 E(kin)=78.571 temperature=4.462 | | Etotal =430.452 grad(E)=0.580 E(BOND)=87.975 E(ANGL)=70.090 | | E(DIHE)=139.033 E(IMPR)=16.471 E(VDW )=129.612 E(ELEC)=323.448 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=11.679 | | 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 613124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2203.451 E(kin)=8819.596 temperature=500.815 | | Etotal =-11023.047 grad(E)=34.982 E(BOND)=2809.834 E(ANGL)=2373.409 | | E(DIHE)=1936.748 E(IMPR)=193.097 E(VDW )=586.217 E(ELEC)=-19048.123 | | E(HARM)=0.000 E(CDIH)=28.000 E(NCS )=0.000 E(NOE )=97.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.037 E(kin)=8834.396 temperature=501.655 | | Etotal =-10903.433 grad(E)=35.445 E(BOND)=2791.040 E(ANGL)=2400.090 | | E(DIHE)=1934.890 E(IMPR)=200.711 E(VDW )=632.449 E(ELEC)=-18974.870 | | E(HARM)=0.000 E(CDIH)=20.058 E(NCS )=0.000 E(NOE )=92.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.747 E(kin)=62.536 temperature=3.551 | | Etotal =91.585 grad(E)=0.458 E(BOND)=55.637 E(ANGL)=46.971 | | E(DIHE)=7.575 E(IMPR)=7.195 E(VDW )=30.967 E(ELEC)=46.342 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=4.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1342.834 E(kin)=8826.875 temperature=501.228 | | Etotal =-10169.708 grad(E)=36.138 E(BOND)=2888.794 E(ANGL)=2436.517 | | E(DIHE)=2021.102 E(IMPR)=187.544 E(VDW )=674.760 E(ELEC)=-18496.011 | | E(HARM)=0.000 E(CDIH)=20.643 E(NCS )=0.000 E(NOE )=96.943 | | 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 400 steps ----------------------- | E(kin)+E(total)=477.502 E(kin)=76.802 temperature=4.361 | | Etotal =489.983 grad(E)=0.624 E(BOND)=92.327 E(ANGL)=69.020 | | E(DIHE)=134.100 E(IMPR)=16.389 E(VDW )=122.780 E(ELEC)=352.942 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=11.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2208.167 E(kin)=8811.750 temperature=500.369 | | Etotal =-11019.917 grad(E)=35.146 E(BOND)=2800.411 E(ANGL)=2418.732 | | E(DIHE)=1979.549 E(IMPR)=193.344 E(VDW )=642.749 E(ELEC)=-19167.531 | | E(HARM)=0.000 E(CDIH)=14.985 E(NCS )=0.000 E(NOE )=97.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2200.633 E(kin)=8806.471 temperature=500.070 | | Etotal =-11007.104 grad(E)=35.290 E(BOND)=2774.854 E(ANGL)=2425.887 | | E(DIHE)=1955.511 E(IMPR)=196.351 E(VDW )=632.073 E(ELEC)=-19105.134 | | E(HARM)=0.000 E(CDIH)=19.327 E(NCS )=0.000 E(NOE )=94.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.306 E(kin)=55.475 temperature=3.150 | | Etotal =61.006 grad(E)=0.326 E(BOND)=49.225 E(ANGL)=41.335 | | E(DIHE)=13.790 E(IMPR)=5.920 E(VDW )=17.086 E(ELEC)=41.660 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=8.646 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1438.145 E(kin)=8824.608 temperature=501.100 | | Etotal =-10262.752 grad(E)=36.044 E(BOND)=2876.134 E(ANGL)=2435.336 | | E(DIHE)=2013.814 E(IMPR)=188.522 E(VDW )=670.017 E(ELEC)=-18563.691 | | E(HARM)=0.000 E(CDIH)=20.497 E(NCS )=0.000 E(NOE )=96.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=524.826 E(kin)=75.008 temperature=4.259 | | Etotal =532.051 grad(E)=0.655 E(BOND)=95.544 E(ANGL)=66.600 | | E(DIHE)=128.183 E(IMPR)=15.822 E(VDW )=116.672 E(ELEC)=384.142 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=10.954 | | 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 633776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2449.589 E(kin)=8771.640 temperature=498.092 | | Etotal =-11221.229 grad(E)=35.284 E(BOND)=2823.828 E(ANGL)=2494.456 | | E(DIHE)=1942.459 E(IMPR)=220.634 E(VDW )=695.324 E(ELEC)=-19498.528 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=85.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2326.026 E(kin)=8835.369 temperature=501.711 | | Etotal =-11161.395 grad(E)=35.152 E(BOND)=2763.224 E(ANGL)=2432.729 | | E(DIHE)=1967.598 E(IMPR)=202.452 E(VDW )=639.788 E(ELEC)=-19272.369 | | E(HARM)=0.000 E(CDIH)=21.655 E(NCS )=0.000 E(NOE )=83.527 | | 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)=86.675 E(kin)=59.190 temperature=3.361 | | Etotal =102.610 grad(E)=0.364 E(BOND)=44.284 E(ANGL)=46.676 | | E(DIHE)=10.598 E(IMPR)=9.786 E(VDW )=51.322 E(ELEC)=119.370 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=5.546 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1526.933 E(kin)=8825.684 temperature=501.161 | | Etotal =-10352.617 grad(E)=35.955 E(BOND)=2864.843 E(ANGL)=2435.075 | | E(DIHE)=2009.193 E(IMPR)=189.915 E(VDW )=666.994 E(ELEC)=-18634.559 | | E(HARM)=0.000 E(CDIH)=20.613 E(NCS )=0.000 E(NOE )=95.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=565.331 E(kin)=73.651 temperature=4.182 | | Etotal =573.152 grad(E)=0.686 E(BOND)=97.771 E(ANGL)=64.888 | | E(DIHE)=122.439 E(IMPR)=15.885 E(VDW )=112.235 E(ELEC)=423.596 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=11.247 | | 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 646063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2506.179 E(kin)=8765.406 temperature=497.738 | | Etotal =-11271.585 grad(E)=35.221 E(BOND)=2806.410 E(ANGL)=2411.468 | | E(DIHE)=1925.696 E(IMPR)=200.614 E(VDW )=676.545 E(ELEC)=-19406.073 | | E(HARM)=0.000 E(CDIH)=32.377 E(NCS )=0.000 E(NOE )=81.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.566 E(kin)=8812.055 temperature=500.387 | | Etotal =-11380.621 grad(E)=34.928 E(BOND)=2725.486 E(ANGL)=2391.304 | | E(DIHE)=1925.887 E(IMPR)=201.015 E(VDW )=669.797 E(ELEC)=-19407.261 | | E(HARM)=0.000 E(CDIH)=22.147 E(NCS )=0.000 E(NOE )=91.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.449 E(kin)=70.931 temperature=4.028 | | Etotal =88.056 grad(E)=0.348 E(BOND)=51.827 E(ANGL)=61.348 | | E(DIHE)=9.773 E(IMPR)=8.199 E(VDW )=46.910 E(ELEC)=67.367 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=3.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1621.627 E(kin)=8824.445 temperature=501.090 | | Etotal =-10446.072 grad(E)=35.861 E(BOND)=2852.174 E(ANGL)=2431.096 | | E(DIHE)=2001.619 E(IMPR)=190.924 E(VDW )=667.249 E(ELEC)=-18704.805 | | E(HARM)=0.000 E(CDIH)=20.752 E(NCS )=0.000 E(NOE )=94.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=616.971 E(kin)=73.512 temperature=4.174 | | Etotal =621.838 grad(E)=0.726 E(BOND)=102.661 E(ANGL)=65.789 | | E(DIHE)=119.208 E(IMPR)=15.674 E(VDW )=107.946 E(ELEC)=461.388 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=10.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2458.889 E(kin)=8710.908 temperature=494.643 | | Etotal =-11169.797 grad(E)=35.285 E(BOND)=2767.913 E(ANGL)=2490.287 | | E(DIHE)=1898.076 E(IMPR)=192.027 E(VDW )=653.595 E(ELEC)=-19275.576 | | E(HARM)=0.000 E(CDIH)=15.220 E(NCS )=0.000 E(NOE )=88.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2530.715 E(kin)=8798.359 temperature=499.609 | | Etotal =-11329.073 grad(E)=34.934 E(BOND)=2722.901 E(ANGL)=2406.103 | | E(DIHE)=1907.551 E(IMPR)=187.990 E(VDW )=575.914 E(ELEC)=-19243.448 | | E(HARM)=0.000 E(CDIH)=20.609 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.963 E(kin)=53.474 temperature=3.036 | | Etotal =65.678 grad(E)=0.211 E(BOND)=42.757 E(ANGL)=51.159 | | E(DIHE)=11.422 E(IMPR)=6.805 E(VDW )=57.105 E(ELEC)=45.175 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=14.169 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1697.384 E(kin)=8822.271 temperature=500.967 | | Etotal =-10519.655 grad(E)=35.784 E(BOND)=2841.401 E(ANGL)=2429.013 | | E(DIHE)=1993.780 E(IMPR)=190.680 E(VDW )=659.637 E(ELEC)=-18749.691 | | E(HARM)=0.000 E(CDIH)=20.740 E(NCS )=0.000 E(NOE )=94.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=642.001 E(kin)=72.415 temperature=4.112 | | Etotal =643.722 grad(E)=0.743 E(BOND)=105.309 E(ANGL)=65.064 | | E(DIHE)=117.103 E(IMPR)=15.157 E(VDW )=107.658 E(ELEC)=466.339 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=11.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2551.496 E(kin)=8783.661 temperature=498.774 | | Etotal =-11335.158 grad(E)=35.335 E(BOND)=2777.358 E(ANGL)=2401.036 | | E(DIHE)=1893.943 E(IMPR)=200.067 E(VDW )=667.107 E(ELEC)=-19404.601 | | E(HARM)=0.000 E(CDIH)=26.894 E(NCS )=0.000 E(NOE )=103.039 | | 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)=-2498.626 E(kin)=8819.027 temperature=500.783 | | Etotal =-11317.653 grad(E)=34.977 E(BOND)=2721.297 E(ANGL)=2385.424 | | E(DIHE)=1904.839 E(IMPR)=196.456 E(VDW )=628.252 E(ELEC)=-19272.769 | | E(HARM)=0.000 E(CDIH)=23.605 E(NCS )=0.000 E(NOE )=95.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.001 E(kin)=44.942 temperature=2.552 | | Etotal =55.258 grad(E)=0.237 E(BOND)=46.859 E(ANGL)=41.395 | | E(DIHE)=10.551 E(IMPR)=7.187 E(VDW )=26.691 E(ELEC)=58.452 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=12.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1759.018 E(kin)=8822.021 temperature=500.953 | | Etotal =-10581.040 grad(E)=35.722 E(BOND)=2832.163 E(ANGL)=2425.660 | | E(DIHE)=1986.939 E(IMPR)=191.124 E(VDW )=657.223 E(ELEC)=-18789.928 | | E(HARM)=0.000 E(CDIH)=20.961 E(NCS )=0.000 E(NOE )=94.819 | | 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 650 steps ----------------------- | E(kin)+E(total)=652.793 E(kin)=70.687 temperature=4.014 | | Etotal =654.183 grad(E)=0.748 E(BOND)=106.912 E(ANGL)=64.609 | | E(DIHE)=115.016 E(IMPR)=14.778 E(VDW )=104.036 E(ELEC)=469.504 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=11.258 | | 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 672578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2622.796 E(kin)=8840.978 temperature=502.029 | | Etotal =-11463.774 grad(E)=34.995 E(BOND)=2726.554 E(ANGL)=2403.476 | | E(DIHE)=1887.992 E(IMPR)=208.581 E(VDW )=574.787 E(ELEC)=-19386.640 | | E(HARM)=0.000 E(CDIH)=19.350 E(NCS )=0.000 E(NOE )=102.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2625.418 E(kin)=8814.798 temperature=500.543 | | Etotal =-11440.216 grad(E)=34.869 E(BOND)=2722.455 E(ANGL)=2353.762 | | E(DIHE)=1900.015 E(IMPR)=202.517 E(VDW )=655.401 E(ELEC)=-19388.061 | | E(HARM)=0.000 E(CDIH)=24.766 E(NCS )=0.000 E(NOE )=88.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.350 E(kin)=38.391 temperature=2.180 | | Etotal =43.874 grad(E)=0.193 E(BOND)=43.402 E(ANGL)=32.757 | | E(DIHE)=8.412 E(IMPR)=4.088 E(VDW )=40.650 E(ELEC)=36.170 | | E(HARM)=0.000 E(CDIH)=6.497 E(NCS )=0.000 E(NOE )=10.120 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1820.904 E(kin)=8821.506 temperature=500.923 | | Etotal =-10642.409 grad(E)=35.661 E(BOND)=2824.326 E(ANGL)=2420.524 | | E(DIHE)=1980.730 E(IMPR)=191.938 E(VDW )=657.093 E(ELEC)=-18832.652 | | E(HARM)=0.000 E(CDIH)=21.232 E(NCS )=0.000 E(NOE )=94.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=667.516 E(kin)=68.909 temperature=3.913 | | Etotal =668.196 grad(E)=0.756 E(BOND)=107.455 E(ANGL)=65.542 | | E(DIHE)=113.093 E(IMPR)=14.581 E(VDW )=100.840 E(ELEC)=478.029 | | E(HARM)=0.000 E(CDIH)=5.735 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 678464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2643.374 E(kin)=8786.604 temperature=498.942 | | Etotal =-11429.978 grad(E)=35.126 E(BOND)=2718.682 E(ANGL)=2397.834 | | E(DIHE)=1884.974 E(IMPR)=209.951 E(VDW )=565.547 E(ELEC)=-19326.774 | | E(HARM)=0.000 E(CDIH)=27.909 E(NCS )=0.000 E(NOE )=91.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2606.873 E(kin)=8806.633 temperature=500.079 | | Etotal =-11413.506 grad(E)=35.009 E(BOND)=2737.024 E(ANGL)=2399.619 | | E(DIHE)=1892.310 E(IMPR)=205.375 E(VDW )=612.266 E(ELEC)=-19374.496 | | E(HARM)=0.000 E(CDIH)=22.102 E(NCS )=0.000 E(NOE )=92.294 | | 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)=24.425 E(kin)=40.700 temperature=2.311 | | Etotal =44.991 grad(E)=0.160 E(BOND)=39.098 E(ANGL)=31.332 | | E(DIHE)=7.732 E(IMPR)=7.344 E(VDW )=52.264 E(ELEC)=56.260 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=9.727 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1873.302 E(kin)=8820.514 temperature=500.867 | | Etotal =-10693.816 grad(E)=35.618 E(BOND)=2818.506 E(ANGL)=2419.131 | | E(DIHE)=1974.835 E(IMPR)=192.834 E(VDW )=654.105 E(ELEC)=-18868.775 | | E(HARM)=0.000 E(CDIH)=21.290 E(NCS )=0.000 E(NOE )=94.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=674.055 E(kin)=67.499 temperature=3.833 | | Etotal =673.685 grad(E)=0.749 E(BOND)=106.550 E(ANGL)=64.047 | | E(DIHE)=111.480 E(IMPR)=14.603 E(VDW )=98.984 E(ELEC)=481.411 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=11.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2640.865 E(kin)=8786.921 temperature=498.960 | | Etotal =-11427.785 grad(E)=34.855 E(BOND)=2668.291 E(ANGL)=2410.637 | | E(DIHE)=1878.920 E(IMPR)=201.022 E(VDW )=471.899 E(ELEC)=-19175.503 | | E(HARM)=0.000 E(CDIH)=23.346 E(NCS )=0.000 E(NOE )=93.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2663.692 E(kin)=8804.477 temperature=499.956 | | Etotal =-11468.168 grad(E)=34.913 E(BOND)=2724.576 E(ANGL)=2378.051 | | E(DIHE)=1887.063 E(IMPR)=191.498 E(VDW )=506.555 E(ELEC)=-19272.581 | | E(HARM)=0.000 E(CDIH)=21.066 E(NCS )=0.000 E(NOE )=95.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.222 E(kin)=42.967 temperature=2.440 | | Etotal =54.958 grad(E)=0.154 E(BOND)=43.950 E(ANGL)=32.778 | | E(DIHE)=10.614 E(IMPR)=10.708 E(VDW )=40.694 E(ELEC)=38.085 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=6.843 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1922.701 E(kin)=8819.512 temperature=500.810 | | Etotal =-10742.213 grad(E)=35.574 E(BOND)=2812.636 E(ANGL)=2416.563 | | E(DIHE)=1969.349 E(IMPR)=192.750 E(VDW )=644.883 E(ELEC)=-18894.013 | | E(HARM)=0.000 E(CDIH)=21.276 E(NCS )=0.000 E(NOE )=94.342 | | 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 800 steps ----------------------- | E(kin)+E(total)=680.186 E(kin)=66.346 temperature=3.767 | | Etotal =678.829 grad(E)=0.746 E(BOND)=106.212 E(ANGL)=63.337 | | E(DIHE)=110.043 E(IMPR)=14.395 E(VDW )=102.784 E(ELEC)=476.358 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=10.982 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2678.706 E(kin)=8807.929 temperature=500.152 | | Etotal =-11486.634 grad(E)=35.031 E(BOND)=2692.966 E(ANGL)=2375.631 | | E(DIHE)=1894.286 E(IMPR)=178.131 E(VDW )=468.651 E(ELEC)=-19195.157 | | E(HARM)=0.000 E(CDIH)=15.708 E(NCS )=0.000 E(NOE )=83.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2708.255 E(kin)=8811.081 temperature=500.331 | | Etotal =-11519.337 grad(E)=34.836 E(BOND)=2714.736 E(ANGL)=2383.330 | | E(DIHE)=1882.480 E(IMPR)=186.852 E(VDW )=492.272 E(ELEC)=-19283.017 | | E(HARM)=0.000 E(CDIH)=19.273 E(NCS )=0.000 E(NOE )=84.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.863 E(kin)=52.254 temperature=2.967 | | Etotal =65.390 grad(E)=0.213 E(BOND)=42.234 E(ANGL)=44.338 | | E(DIHE)=5.239 E(IMPR)=9.609 E(VDW )=41.852 E(ELEC)=80.066 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=5.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1968.910 E(kin)=8819.016 temperature=500.782 | | Etotal =-10787.926 grad(E)=35.530 E(BOND)=2806.877 E(ANGL)=2414.608 | | E(DIHE)=1964.239 E(IMPR)=192.403 E(VDW )=635.906 E(ELEC)=-18916.895 | | E(HARM)=0.000 E(CDIH)=21.159 E(NCS )=0.000 E(NOE )=93.777 | | 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 850 steps ----------------------- | E(kin)+E(total)=685.391 E(kin)=65.631 temperature=3.727 | | Etotal =683.658 grad(E)=0.746 E(BOND)=106.080 E(ANGL)=62.868 | | E(DIHE)=108.704 E(IMPR)=14.226 E(VDW )=106.469 E(ELEC)=471.512 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=10.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2705.569 E(kin)=8838.379 temperature=501.882 | | Etotal =-11543.947 grad(E)=34.835 E(BOND)=2733.625 E(ANGL)=2362.259 | | E(DIHE)=1888.357 E(IMPR)=186.523 E(VDW )=401.853 E(ELEC)=-19241.344 | | E(HARM)=0.000 E(CDIH)=27.778 E(NCS )=0.000 E(NOE )=97.001 | | 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)=-2696.739 E(kin)=8809.593 temperature=500.247 | | Etotal =-11506.332 grad(E)=34.818 E(BOND)=2715.314 E(ANGL)=2353.528 | | E(DIHE)=1905.812 E(IMPR)=184.473 E(VDW )=475.251 E(ELEC)=-19257.460 | | E(HARM)=0.000 E(CDIH)=20.309 E(NCS )=0.000 E(NOE )=96.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.577 E(kin)=52.143 temperature=2.961 | | Etotal =58.874 grad(E)=0.125 E(BOND)=44.045 E(ANGL)=39.153 | | E(DIHE)=8.756 E(IMPR)=4.805 E(VDW )=43.701 E(ELEC)=40.619 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=11.548 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2009.345 E(kin)=8818.492 temperature=500.752 | | Etotal =-10827.837 grad(E)=35.491 E(BOND)=2801.790 E(ANGL)=2411.215 | | E(DIHE)=1960.993 E(IMPR)=191.963 E(VDW )=626.980 E(ELEC)=-18935.816 | | E(HARM)=0.000 E(CDIH)=21.111 E(NCS )=0.000 E(NOE )=93.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=686.685 E(kin)=64.991 temperature=3.690 | | Etotal =684.613 grad(E)=0.744 E(BOND)=105.714 E(ANGL)=63.354 | | E(DIHE)=106.505 E(IMPR)=13.990 E(VDW )=110.300 E(ELEC)=464.919 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=11.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2817.390 E(kin)=8783.027 temperature=498.738 | | Etotal =-11600.418 grad(E)=34.570 E(BOND)=2673.119 E(ANGL)=2428.430 | | E(DIHE)=1892.377 E(IMPR)=189.419 E(VDW )=436.973 E(ELEC)=-19333.574 | | E(HARM)=0.000 E(CDIH)=15.815 E(NCS )=0.000 E(NOE )=97.022 | | 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)=-2824.341 E(kin)=8816.263 temperature=500.626 | | Etotal =-11640.604 grad(E)=34.729 E(BOND)=2709.541 E(ANGL)=2349.273 | | E(DIHE)=1878.217 E(IMPR)=192.047 E(VDW )=432.792 E(ELEC)=-19312.810 | | E(HARM)=0.000 E(CDIH)=20.957 E(NCS )=0.000 E(NOE )=89.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.931 E(kin)=46.521 temperature=2.642 | | Etotal =42.909 grad(E)=0.211 E(BOND)=44.685 E(ANGL)=35.690 | | E(DIHE)=7.381 E(IMPR)=5.838 E(VDW )=19.230 E(ELEC)=36.977 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=9.626 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2052.240 E(kin)=8818.375 temperature=500.746 | | Etotal =-10870.615 grad(E)=35.451 E(BOND)=2796.935 E(ANGL)=2407.955 | | E(DIHE)=1956.637 E(IMPR)=191.967 E(VDW )=616.760 E(ELEC)=-18955.657 | | E(HARM)=0.000 E(CDIH)=21.103 E(NCS )=0.000 E(NOE )=93.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=692.758 E(kin)=64.154 temperature=3.643 | | Etotal =690.696 grad(E)=0.745 E(BOND)=105.436 E(ANGL)=63.725 | | E(DIHE)=105.313 E(IMPR)=13.682 E(VDW )=115.869 E(ELEC)=460.360 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=11.009 | | 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 699656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2881.900 E(kin)=8903.996 temperature=505.608 | | Etotal =-11785.896 grad(E)=34.167 E(BOND)=2675.903 E(ANGL)=2330.609 | | E(DIHE)=1885.963 E(IMPR)=193.478 E(VDW )=401.022 E(ELEC)=-19385.506 | | E(HARM)=0.000 E(CDIH)=15.217 E(NCS )=0.000 E(NOE )=97.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2820.591 E(kin)=8816.248 temperature=500.625 | | Etotal =-11636.839 grad(E)=34.666 E(BOND)=2707.396 E(ANGL)=2374.640 | | E(DIHE)=1893.648 E(IMPR)=193.804 E(VDW )=464.775 E(ELEC)=-19389.246 | | E(HARM)=0.000 E(CDIH)=18.223 E(NCS )=0.000 E(NOE )=99.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.135 E(kin)=42.999 temperature=2.442 | | Etotal =52.746 grad(E)=0.237 E(BOND)=39.617 E(ANGL)=38.282 | | E(DIHE)=10.606 E(IMPR)=3.542 E(VDW )=31.944 E(ELEC)=37.654 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=7.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2090.657 E(kin)=8818.269 temperature=500.740 | | Etotal =-10908.926 grad(E)=35.411 E(BOND)=2792.458 E(ANGL)=2406.289 | | E(DIHE)=1953.487 E(IMPR)=192.059 E(VDW )=609.161 E(ELEC)=-18977.337 | | E(HARM)=0.000 E(CDIH)=20.959 E(NCS )=0.000 E(NOE )=93.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=695.692 E(kin)=63.266 temperature=3.593 | | Etotal =693.711 grad(E)=0.748 E(BOND)=104.977 E(ANGL)=63.118 | | E(DIHE)=103.588 E(IMPR)=13.365 E(VDW )=117.909 E(ELEC)=458.624 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=10.959 | | 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 702170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2880.416 E(kin)=8806.415 temperature=500.067 | | Etotal =-11686.831 grad(E)=34.548 E(BOND)=2696.689 E(ANGL)=2345.662 | | E(DIHE)=1871.482 E(IMPR)=210.636 E(VDW )=526.622 E(ELEC)=-19449.889 | | E(HARM)=0.000 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=98.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2853.894 E(kin)=8803.419 temperature=499.896 | | Etotal =-11657.313 grad(E)=34.648 E(BOND)=2700.869 E(ANGL)=2339.598 | | E(DIHE)=1879.677 E(IMPR)=201.634 E(VDW )=528.186 E(ELEC)=-19425.492 | | E(HARM)=0.000 E(CDIH)=19.138 E(NCS )=0.000 E(NOE )=99.078 | | 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)=22.957 E(kin)=36.279 temperature=2.060 | | Etotal =37.945 grad(E)=0.140 E(BOND)=39.108 E(ANGL)=27.718 | | E(DIHE)=3.925 E(IMPR)=11.517 E(VDW )=47.032 E(ELEC)=52.871 | | E(HARM)=0.000 E(CDIH)=5.243 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 1050 steps ----------------------------- | E(kin)+E(total)=-2127.002 E(kin)=8817.561 temperature=500.699 | | Etotal =-10944.563 grad(E)=35.375 E(BOND)=2788.096 E(ANGL)=2403.113 | | E(DIHE)=1949.973 E(IMPR)=192.515 E(VDW )=605.305 E(ELEC)=-18998.678 | | E(HARM)=0.000 E(CDIH)=20.873 E(NCS )=0.000 E(NOE )=94.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=698.129 E(kin)=62.327 temperature=3.539 | | Etotal =695.549 grad(E)=0.749 E(BOND)=104.636 E(ANGL)=63.501 | | E(DIHE)=102.310 E(IMPR)=13.439 E(VDW )=116.804 E(ELEC)=457.779 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=10.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2908.868 E(kin)=8757.929 temperature=497.313 | | Etotal =-11666.797 grad(E)=34.862 E(BOND)=2663.972 E(ANGL)=2405.939 | | E(DIHE)=1871.376 E(IMPR)=189.293 E(VDW )=602.105 E(ELEC)=-19506.000 | | E(HARM)=0.000 E(CDIH)=14.986 E(NCS )=0.000 E(NOE )=91.532 | | 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)=-2848.638 E(kin)=8808.173 temperature=500.166 | | Etotal =-11656.811 grad(E)=34.727 E(BOND)=2701.675 E(ANGL)=2339.134 | | E(DIHE)=1871.334 E(IMPR)=197.275 E(VDW )=558.647 E(ELEC)=-19448.803 | | E(HARM)=0.000 E(CDIH)=20.689 E(NCS )=0.000 E(NOE )=103.237 | | 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)=32.880 E(kin)=56.816 temperature=3.226 | | Etotal =63.096 grad(E)=0.247 E(BOND)=42.867 E(ANGL)=39.522 | | E(DIHE)=12.121 E(IMPR)=8.157 E(VDW )=34.108 E(ELEC)=59.287 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=11.477 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2159.803 E(kin)=8817.135 temperature=500.675 | | Etotal =-10976.938 grad(E)=35.346 E(BOND)=2784.168 E(ANGL)=2400.205 | | E(DIHE)=1946.398 E(IMPR)=192.731 E(VDW )=603.184 E(ELEC)=-19019.138 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=94.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=698.480 E(kin)=62.118 temperature=3.527 | | Etotal =695.694 grad(E)=0.746 E(BOND)=104.204 E(ANGL)=64.014 | | E(DIHE)=101.324 E(IMPR)=13.281 E(VDW )=114.762 E(ELEC)=457.151 | | E(HARM)=0.000 E(CDIH)=5.547 E(NCS )=0.000 E(NOE )=11.022 | | 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 703964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2984.257 E(kin)=8842.029 temperature=502.089 | | Etotal =-11826.286 grad(E)=34.523 E(BOND)=2607.907 E(ANGL)=2289.287 | | E(DIHE)=1902.240 E(IMPR)=190.162 E(VDW )=367.982 E(ELEC)=-19285.859 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=87.373 | | 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)=-2923.211 E(kin)=8816.074 temperature=500.615 | | Etotal =-11739.285 grad(E)=34.672 E(BOND)=2695.307 E(ANGL)=2327.383 | | E(DIHE)=1874.302 E(IMPR)=197.690 E(VDW )=426.817 E(ELEC)=-19369.245 | | E(HARM)=0.000 E(CDIH)=18.179 E(NCS )=0.000 E(NOE )=90.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.179 E(kin)=42.863 temperature=2.434 | | Etotal =54.661 grad(E)=0.225 E(BOND)=45.753 E(ANGL)=34.256 | | E(DIHE)=7.796 E(IMPR)=4.065 E(VDW )=88.446 E(ELEC)=88.750 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=5.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2192.995 E(kin)=8817.089 temperature=500.673 | | Etotal =-11010.084 grad(E)=35.316 E(BOND)=2780.305 E(ANGL)=2397.039 | | E(DIHE)=1943.264 E(IMPR)=192.947 E(VDW )=595.516 E(ELEC)=-19034.360 | | E(HARM)=0.000 E(CDIH)=20.747 E(NCS )=0.000 E(NOE )=94.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=700.670 E(kin)=61.407 temperature=3.487 | | Etotal =698.030 grad(E)=0.743 E(BOND)=103.951 E(ANGL)=64.739 | | E(DIHE)=100.194 E(IMPR)=13.056 E(VDW )=119.296 E(ELEC)=453.145 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=10.884 | | 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 703956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2836.170 E(kin)=8827.534 temperature=501.266 | | Etotal =-11663.703 grad(E)=34.714 E(BOND)=2679.493 E(ANGL)=2303.244 | | E(DIHE)=1856.771 E(IMPR)=198.408 E(VDW )=401.150 E(ELEC)=-19216.436 | | E(HARM)=0.000 E(CDIH)=15.256 E(NCS )=0.000 E(NOE )=98.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2859.818 E(kin)=8787.423 temperature=498.988 | | Etotal =-11647.241 grad(E)=34.685 E(BOND)=2690.605 E(ANGL)=2321.679 | | E(DIHE)=1882.703 E(IMPR)=194.614 E(VDW )=379.227 E(ELEC)=-19228.529 | | E(HARM)=0.000 E(CDIH)=16.310 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)=72.467 E(kin)=54.096 temperature=3.072 | | Etotal =73.072 grad(E)=0.198 E(BOND)=40.962 E(ANGL)=29.493 | | E(DIHE)=13.853 E(IMPR)=3.447 E(VDW )=15.163 E(ELEC)=50.259 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=5.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2220.779 E(kin)=8815.853 temperature=500.602 | | Etotal =-11036.632 grad(E)=35.290 E(BOND)=2776.567 E(ANGL)=2393.899 | | E(DIHE)=1940.740 E(IMPR)=193.016 E(VDW )=586.504 E(ELEC)=-19042.450 | | E(HARM)=0.000 E(CDIH)=20.563 E(NCS )=0.000 E(NOE )=94.529 | | 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 1200 steps ----------------------- | E(kin)+E(total)=698.897 E(kin)=61.406 temperature=3.487 | | Etotal =695.253 grad(E)=0.740 E(BOND)=103.667 E(ANGL)=65.418 | | E(DIHE)=98.869 E(IMPR)=12.805 E(VDW )=124.563 E(ELEC)=445.416 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=10.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2652.792 E(kin)=8730.866 temperature=495.777 | | Etotal =-11383.659 grad(E)=35.228 E(BOND)=2834.565 E(ANGL)=2406.186 | | E(DIHE)=1877.646 E(IMPR)=207.036 E(VDW )=368.010 E(ELEC)=-19172.116 | | E(HARM)=0.000 E(CDIH)=16.318 E(NCS )=0.000 E(NOE )=78.697 | | 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)=-2729.066 E(kin)=8780.826 temperature=498.613 | | Etotal =-11509.892 grad(E)=34.775 E(BOND)=2700.740 E(ANGL)=2355.679 | | E(DIHE)=1849.883 E(IMPR)=195.918 E(VDW )=386.012 E(ELEC)=-19109.930 | | E(HARM)=0.000 E(CDIH)=20.859 E(NCS )=0.000 E(NOE )=90.947 | | 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)=72.152 E(kin)=38.061 temperature=2.161 | | Etotal =74.564 grad(E)=0.180 E(BOND)=53.108 E(ANGL)=42.522 | | E(DIHE)=12.980 E(IMPR)=5.915 E(VDW )=20.000 E(ELEC)=77.000 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=8.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2241.111 E(kin)=8814.452 temperature=500.523 | | Etotal =-11055.562 grad(E)=35.269 E(BOND)=2773.534 E(ANGL)=2392.370 | | E(DIHE)=1937.106 E(IMPR)=193.133 E(VDW )=578.484 E(ELEC)=-19045.149 | | E(HARM)=0.000 E(CDIH)=20.574 E(NCS )=0.000 E(NOE )=94.386 | | 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 1250 steps ----------------------- | E(kin)+E(total)=692.133 E(kin)=61.033 temperature=3.466 | | Etotal =687.652 grad(E)=0.733 E(BOND)=103.201 E(ANGL)=65.090 | | E(DIHE)=98.528 E(IMPR)=12.615 E(VDW )=128.277 E(ELEC)=436.889 | | E(HARM)=0.000 E(CDIH)=5.522 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 | ------------------------------------------------------------------------------- NBONDS: found 703054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2709.439 E(kin)=8874.559 temperature=503.936 | | Etotal =-11583.998 grad(E)=34.783 E(BOND)=2742.739 E(ANGL)=2315.306 | | E(DIHE)=1870.358 E(IMPR)=192.504 E(VDW )=239.861 E(ELEC)=-19055.916 | | E(HARM)=0.000 E(CDIH)=14.787 E(NCS )=0.000 E(NOE )=96.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2665.083 E(kin)=8815.473 temperature=500.581 | | Etotal =-11480.556 grad(E)=34.837 E(BOND)=2708.747 E(ANGL)=2380.027 | | E(DIHE)=1866.958 E(IMPR)=205.755 E(VDW )=400.409 E(ELEC)=-19158.558 | | E(HARM)=0.000 E(CDIH)=19.103 E(NCS )=0.000 E(NOE )=97.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.677 E(kin)=39.225 temperature=2.227 | | Etotal =52.215 grad(E)=0.162 E(BOND)=40.757 E(ANGL)=33.106 | | E(DIHE)=6.755 E(IMPR)=11.151 E(VDW )=60.963 E(ELEC)=70.060 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=8.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2257.417 E(kin)=8814.491 temperature=500.525 | | Etotal =-11071.908 grad(E)=35.253 E(BOND)=2771.042 E(ANGL)=2391.896 | | E(DIHE)=1934.408 E(IMPR)=193.618 E(VDW )=571.635 E(ELEC)=-19049.511 | | E(HARM)=0.000 E(CDIH)=20.518 E(NCS )=0.000 E(NOE )=94.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=683.600 E(kin)=60.340 temperature=3.426 | | Etotal =679.310 grad(E)=0.724 E(BOND)=102.274 E(ANGL)=64.200 | | E(DIHE)=97.561 E(IMPR)=12.794 E(VDW )=130.911 E(ELEC)=429.179 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=10.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 702072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2588.246 E(kin)=8821.569 temperature=500.927 | | Etotal =-11409.816 grad(E)=34.977 E(BOND)=2780.625 E(ANGL)=2328.748 | | E(DIHE)=1876.518 E(IMPR)=189.663 E(VDW )=411.831 E(ELEC)=-19112.718 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=103.963 | | 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)=-2649.880 E(kin)=8788.561 temperature=499.053 | | Etotal =-11438.441 grad(E)=34.839 E(BOND)=2703.593 E(ANGL)=2352.267 | | E(DIHE)=1857.950 E(IMPR)=196.609 E(VDW )=297.818 E(ELEC)=-18961.373 | | E(HARM)=0.000 E(CDIH)=17.741 E(NCS )=0.000 E(NOE )=96.954 | | 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)=60.404 E(kin)=46.609 temperature=2.647 | | Etotal =70.643 grad(E)=0.183 E(BOND)=52.998 E(ANGL)=31.175 | | E(DIHE)=11.840 E(IMPR)=4.106 E(VDW )=49.305 E(ELEC)=53.384 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=7.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2271.953 E(kin)=8813.530 temperature=500.471 | | Etotal =-11085.484 grad(E)=35.237 E(BOND)=2768.544 E(ANGL)=2390.428 | | E(DIHE)=1931.576 E(IMPR)=193.729 E(VDW )=561.494 E(ELEC)=-19046.247 | | E(HARM)=0.000 E(CDIH)=20.415 E(NCS )=0.000 E(NOE )=94.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=675.004 E(kin)=60.088 temperature=3.412 | | Etotal =670.334 grad(E)=0.716 E(BOND)=101.680 E(ANGL)=63.726 | | E(DIHE)=96.847 E(IMPR)=12.592 E(VDW )=138.806 E(ELEC)=421.610 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=10.514 | | 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 701745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2675.434 E(kin)=8840.559 temperature=502.005 | | Etotal =-11515.993 grad(E)=34.638 E(BOND)=2739.103 E(ANGL)=2276.884 | | E(DIHE)=1852.358 E(IMPR)=179.545 E(VDW )=384.482 E(ELEC)=-19040.473 | | E(HARM)=0.000 E(CDIH)=20.542 E(NCS )=0.000 E(NOE )=71.565 | | 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)=-2601.133 E(kin)=8816.046 temperature=500.613 | | Etotal =-11417.179 grad(E)=34.927 E(BOND)=2717.915 E(ANGL)=2340.404 | | E(DIHE)=1850.050 E(IMPR)=193.190 E(VDW )=412.836 E(ELEC)=-19040.719 | | E(HARM)=0.000 E(CDIH)=19.982 E(NCS )=0.000 E(NOE )=89.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.196 E(kin)=46.246 temperature=2.626 | | Etotal =57.070 grad(E)=0.160 E(BOND)=51.384 E(ANGL)=36.772 | | E(DIHE)=9.799 E(IMPR)=7.643 E(VDW )=21.985 E(ELEC)=37.921 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2283.710 E(kin)=8813.620 temperature=500.476 | | Etotal =-11097.330 grad(E)=35.226 E(BOND)=2766.736 E(ANGL)=2388.641 | | E(DIHE)=1928.664 E(IMPR)=193.710 E(VDW )=556.184 E(ELEC)=-19046.050 | | E(HARM)=0.000 E(CDIH)=20.399 E(NCS )=0.000 E(NOE )=94.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=665.672 E(kin)=59.650 temperature=3.387 | | Etotal =661.215 grad(E)=0.706 E(BOND)=100.758 E(ANGL)=63.643 | | E(DIHE)=96.316 E(IMPR)=12.450 E(VDW )=139.131 E(ELEC)=414.077 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=10.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2564.875 E(kin)=8739.325 temperature=496.257 | | Etotal =-11304.200 grad(E)=35.319 E(BOND)=2774.220 E(ANGL)=2375.961 | | E(DIHE)=1828.823 E(IMPR)=190.453 E(VDW )=301.178 E(ELEC)=-18896.748 | | E(HARM)=0.000 E(CDIH)=23.602 E(NCS )=0.000 E(NOE )=98.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2591.808 E(kin)=8789.964 temperature=499.132 | | Etotal =-11381.772 grad(E)=35.015 E(BOND)=2730.174 E(ANGL)=2349.388 | | E(DIHE)=1844.211 E(IMPR)=191.329 E(VDW )=345.422 E(ELEC)=-18949.848 | | E(HARM)=0.000 E(CDIH)=18.828 E(NCS )=0.000 E(NOE )=88.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.846 E(kin)=50.643 temperature=2.876 | | Etotal =53.981 grad(E)=0.243 E(BOND)=53.873 E(ANGL)=30.505 | | E(DIHE)=11.157 E(IMPR)=4.796 E(VDW )=41.386 E(ELEC)=58.543 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=10.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2294.334 E(kin)=8812.805 temperature=500.429 | | Etotal =-11107.138 grad(E)=35.219 E(BOND)=2765.475 E(ANGL)=2387.288 | | E(DIHE)=1925.752 E(IMPR)=193.627 E(VDW )=548.917 E(ELEC)=-19042.732 | | E(HARM)=0.000 E(CDIH)=20.345 E(NCS )=0.000 E(NOE )=94.189 | | 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 1450 steps ----------------------- | E(kin)+E(total)=656.546 E(kin)=59.519 temperature=3.380 | | Etotal =651.861 grad(E)=0.696 E(BOND)=99.733 E(ANGL)=63.199 | | E(DIHE)=95.909 E(IMPR)=12.274 E(VDW )=142.225 E(ELEC)=407.398 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=10.593 | | 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 700562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2563.312 E(kin)=8761.560 temperature=497.519 | | Etotal =-11324.872 grad(E)=35.402 E(BOND)=2802.759 E(ANGL)=2413.830 | | E(DIHE)=1837.936 E(IMPR)=187.825 E(VDW )=326.030 E(ELEC)=-18999.540 | | E(HARM)=0.000 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=89.264 | | 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)=-2528.763 E(kin)=8806.593 temperature=500.077 | | Etotal =-11335.356 grad(E)=35.148 E(BOND)=2744.708 E(ANGL)=2367.275 | | E(DIHE)=1833.019 E(IMPR)=188.694 E(VDW )=344.721 E(ELEC)=-18929.181 | | E(HARM)=0.000 E(CDIH)=18.828 E(NCS )=0.000 E(NOE )=96.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.815 E(kin)=54.007 temperature=3.067 | | Etotal =56.917 grad(E)=0.228 E(BOND)=51.173 E(ANGL)=33.946 | | E(DIHE)=7.316 E(IMPR)=4.547 E(VDW )=41.033 E(ELEC)=35.178 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=7.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2302.148 E(kin)=8812.598 temperature=500.418 | | Etotal =-11114.745 grad(E)=35.217 E(BOND)=2764.783 E(ANGL)=2386.621 | | E(DIHE)=1922.661 E(IMPR)=193.463 E(VDW )=542.110 E(ELEC)=-19038.947 | | E(HARM)=0.000 E(CDIH)=20.295 E(NCS )=0.000 E(NOE )=94.269 | | 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 1500 steps ----------------------- | E(kin)+E(total)=646.896 E(kin)=59.354 temperature=3.370 | | Etotal =642.297 grad(E)=0.686 E(BOND)=98.572 E(ANGL)=62.548 | | E(DIHE)=95.764 E(IMPR)=12.128 E(VDW )=144.752 E(ELEC)=401.120 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=10.524 | | 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 699700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2729.795 E(kin)=8763.259 temperature=497.616 | | Etotal =-11493.054 grad(E)=35.134 E(BOND)=2794.690 E(ANGL)=2334.116 | | E(DIHE)=1868.538 E(IMPR)=186.860 E(VDW )=499.539 E(ELEC)=-19271.406 | | E(HARM)=0.000 E(CDIH)=21.293 E(NCS )=0.000 E(NOE )=73.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2652.377 E(kin)=8824.734 temperature=501.107 | | Etotal =-11477.111 grad(E)=35.049 E(BOND)=2739.408 E(ANGL)=2317.684 | | E(DIHE)=1846.080 E(IMPR)=184.206 E(VDW )=430.918 E(ELEC)=-19102.249 | | E(HARM)=0.000 E(CDIH)=17.615 E(NCS )=0.000 E(NOE )=89.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.600 E(kin)=42.789 temperature=2.430 | | Etotal =60.678 grad(E)=0.175 E(BOND)=51.582 E(ANGL)=26.545 | | E(DIHE)=7.134 E(IMPR)=8.877 E(VDW )=57.907 E(ELEC)=84.207 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=8.300 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2313.446 E(kin)=8812.989 temperature=500.440 | | Etotal =-11126.435 grad(E)=35.211 E(BOND)=2763.964 E(ANGL)=2384.397 | | E(DIHE)=1920.191 E(IMPR)=193.164 E(VDW )=538.523 E(ELEC)=-19040.989 | | E(HARM)=0.000 E(CDIH)=20.208 E(NCS )=0.000 E(NOE )=94.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=639.446 E(kin)=58.932 temperature=3.346 | | Etotal =635.181 grad(E)=0.676 E(BOND)=97.513 E(ANGL)=62.906 | | E(DIHE)=95.182 E(IMPR)=12.148 E(VDW )=144.123 E(ELEC)=395.046 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=10.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2759.686 E(kin)=8766.173 temperature=497.781 | | Etotal =-11525.860 grad(E)=35.711 E(BOND)=2808.005 E(ANGL)=2285.921 | | E(DIHE)=1842.284 E(IMPR)=177.613 E(VDW )=450.396 E(ELEC)=-19179.435 | | E(HARM)=0.000 E(CDIH)=17.833 E(NCS )=0.000 E(NOE )=71.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2764.445 E(kin)=8811.737 temperature=500.369 | | Etotal =-11576.182 grad(E)=34.977 E(BOND)=2722.079 E(ANGL)=2286.777 | | E(DIHE)=1854.087 E(IMPR)=184.012 E(VDW )=464.470 E(ELEC)=-19192.529 | | E(HARM)=0.000 E(CDIH)=20.787 E(NCS )=0.000 E(NOE )=84.135 | | 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)=21.506 E(kin)=47.645 temperature=2.706 | | Etotal =49.803 grad(E)=0.317 E(BOND)=40.166 E(ANGL)=30.845 | | E(DIHE)=9.238 E(IMPR)=5.983 E(VDW )=42.134 E(ELEC)=46.953 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=7.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2327.539 E(kin)=8812.950 temperature=500.438 | | Etotal =-11140.489 grad(E)=35.204 E(BOND)=2762.656 E(ANGL)=2381.346 | | E(DIHE)=1918.125 E(IMPR)=192.878 E(VDW )=536.209 E(ELEC)=-19045.725 | | E(HARM)=0.000 E(CDIH)=20.226 E(NCS )=0.000 E(NOE )=93.795 | | 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 1600 steps ----------------------- | E(kin)+E(total)=634.259 E(kin)=58.612 temperature=3.328 | | Etotal =630.118 grad(E)=0.669 E(BOND)=96.515 E(ANGL)=64.434 | | E(DIHE)=94.401 E(IMPR)=12.108 E(VDW )=142.632 E(ELEC)=389.806 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=10.554 | | 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 696704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2630.435 E(kin)=8785.377 temperature=498.872 | | Etotal =-11415.812 grad(E)=35.179 E(BOND)=2759.484 E(ANGL)=2396.870 | | E(DIHE)=1847.771 E(IMPR)=183.976 E(VDW )=392.994 E(ELEC)=-19114.471 | | E(HARM)=0.000 E(CDIH)=20.300 E(NCS )=0.000 E(NOE )=97.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2725.788 E(kin)=8787.297 temperature=498.981 | | Etotal =-11513.085 grad(E)=35.077 E(BOND)=2717.037 E(ANGL)=2295.946 | | E(DIHE)=1845.369 E(IMPR)=182.227 E(VDW )=375.050 E(ELEC)=-19039.346 | | E(HARM)=0.000 E(CDIH)=16.642 E(NCS )=0.000 E(NOE )=93.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.994 E(kin)=50.449 temperature=2.865 | | Etotal =67.494 grad(E)=0.270 E(BOND)=56.585 E(ANGL)=46.587 | | E(DIHE)=11.548 E(IMPR)=6.251 E(VDW )=40.453 E(ELEC)=40.678 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=5.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2339.608 E(kin)=8812.173 temperature=500.393 | | Etotal =-11151.780 grad(E)=35.200 E(BOND)=2761.273 E(ANGL)=2378.758 | | E(DIHE)=1915.920 E(IMPR)=192.556 E(VDW )=531.326 E(ELEC)=-19045.532 | | E(HARM)=0.000 E(CDIH)=20.118 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 1650 steps ----------------------- | E(kin)+E(total)=628.327 E(kin)=58.547 temperature=3.325 | | Etotal =623.886 grad(E)=0.661 E(BOND)=95.870 E(ANGL)=65.620 | | E(DIHE)=93.814 E(IMPR)=12.111 E(VDW )=143.318 E(ELEC)=383.921 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=10.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2625.831 E(kin)=8907.881 temperature=505.828 | | Etotal =-11533.712 grad(E)=34.728 E(BOND)=2722.365 E(ANGL)=2276.865 | | E(DIHE)=1829.059 E(IMPR)=184.114 E(VDW )=346.145 E(ELEC)=-19000.794 | | E(HARM)=0.000 E(CDIH)=16.049 E(NCS )=0.000 E(NOE )=92.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2595.828 E(kin)=8807.792 temperature=500.145 | | Etotal =-11403.620 grad(E)=35.184 E(BOND)=2731.115 E(ANGL)=2349.821 | | E(DIHE)=1838.273 E(IMPR)=180.885 E(VDW )=384.233 E(ELEC)=-19000.178 | | E(HARM)=0.000 E(CDIH)=17.517 E(NCS )=0.000 E(NOE )=94.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.809 E(kin)=42.529 temperature=2.415 | | Etotal =48.544 grad(E)=0.234 E(BOND)=44.312 E(ANGL)=36.120 | | E(DIHE)=18.014 E(IMPR)=4.545 E(VDW )=32.332 E(ELEC)=43.368 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=7.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2347.143 E(kin)=8812.044 temperature=500.386 | | Etotal =-11159.187 grad(E)=35.200 E(BOND)=2760.386 E(ANGL)=2377.907 | | E(DIHE)=1913.637 E(IMPR)=192.212 E(VDW )=526.999 E(ELEC)=-19044.198 | | E(HARM)=0.000 E(CDIH)=20.041 E(NCS )=0.000 E(NOE )=93.828 | | 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 1700 steps ----------------------- | E(kin)+E(total)=620.542 E(kin)=58.144 temperature=3.302 | | Etotal =616.170 grad(E)=0.652 E(BOND)=94.892 E(ANGL)=65.128 | | E(DIHE)=93.402 E(IMPR)=12.119 E(VDW )=143.473 E(ELEC)=378.384 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=10.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2537.865 E(kin)=8807.872 temperature=500.149 | | Etotal =-11345.736 grad(E)=35.057 E(BOND)=2719.667 E(ANGL)=2368.873 | | E(DIHE)=1835.597 E(IMPR)=176.795 E(VDW )=254.481 E(ELEC)=-18818.714 | | E(HARM)=0.000 E(CDIH)=17.488 E(NCS )=0.000 E(NOE )=100.075 | | 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)=-2606.117 E(kin)=8792.853 temperature=499.296 | | Etotal =-11398.970 grad(E)=35.059 E(BOND)=2703.504 E(ANGL)=2350.941 | | E(DIHE)=1829.365 E(IMPR)=183.974 E(VDW )=251.488 E(ELEC)=-18836.353 | | E(HARM)=0.000 E(CDIH)=17.631 E(NCS )=0.000 E(NOE )=100.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.025 E(kin)=39.168 temperature=2.224 | | Etotal =53.708 grad(E)=0.233 E(BOND)=44.260 E(ANGL)=58.236 | | E(DIHE)=5.409 E(IMPR)=5.198 E(VDW )=52.310 E(ELEC)=61.099 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=4.104 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2354.543 E(kin)=8811.495 temperature=500.355 | | Etotal =-11166.038 grad(E)=35.196 E(BOND)=2758.761 E(ANGL)=2377.137 | | E(DIHE)=1911.229 E(IMPR)=191.977 E(VDW )=519.128 E(ELEC)=-19038.259 | | E(HARM)=0.000 E(CDIH)=19.972 E(NCS )=0.000 E(NOE )=94.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=613.158 E(kin)=57.777 temperature=3.281 | | Etotal =608.684 grad(E)=0.644 E(BOND)=94.303 E(ANGL)=65.096 | | E(DIHE)=93.127 E(IMPR)=12.055 E(VDW )=148.934 E(ELEC)=374.685 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=10.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2666.502 E(kin)=8872.338 temperature=503.810 | | Etotal =-11538.840 grad(E)=34.599 E(BOND)=2628.921 E(ANGL)=2368.769 | | E(DIHE)=1841.081 E(IMPR)=196.920 E(VDW )=274.725 E(ELEC)=-18968.039 | | E(HARM)=0.000 E(CDIH)=18.795 E(NCS )=0.000 E(NOE )=99.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.751 E(kin)=8821.418 temperature=500.918 | | Etotal =-11404.169 grad(E)=35.027 E(BOND)=2710.726 E(ANGL)=2357.743 | | E(DIHE)=1835.242 E(IMPR)=189.374 E(VDW )=287.442 E(ELEC)=-18905.107 | | E(HARM)=0.000 E(CDIH)=23.041 E(NCS )=0.000 E(NOE )=97.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.768 E(kin)=40.323 temperature=2.290 | | Etotal =62.931 grad(E)=0.284 E(BOND)=42.663 E(ANGL)=43.620 | | E(DIHE)=10.161 E(IMPR)=4.393 E(VDW )=21.308 E(ELEC)=38.285 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=10.545 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2360.882 E(kin)=8811.771 temperature=500.371 | | Etotal =-11172.653 grad(E)=35.191 E(BOND)=2757.427 E(ANGL)=2376.598 | | E(DIHE)=1909.118 E(IMPR)=191.905 E(VDW )=512.692 E(ELEC)=-19034.561 | | E(HARM)=0.000 E(CDIH)=20.058 E(NCS )=0.000 E(NOE )=94.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=605.784 E(kin)=57.387 temperature=3.259 | | Etotal =601.537 grad(E)=0.638 E(BOND)=93.589 E(ANGL)=64.675 | | E(DIHE)=92.685 E(IMPR)=11.917 E(VDW )=151.748 E(ELEC)=370.147 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=10.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2539.822 E(kin)=8818.611 temperature=500.759 | | Etotal =-11358.433 grad(E)=35.040 E(BOND)=2654.402 E(ANGL)=2373.457 | | E(DIHE)=1853.711 E(IMPR)=206.470 E(VDW )=379.450 E(ELEC)=-18940.540 | | E(HARM)=0.000 E(CDIH)=14.281 E(NCS )=0.000 E(NOE )=100.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2591.152 E(kin)=8789.584 temperature=499.111 | | Etotal =-11380.736 grad(E)=34.979 E(BOND)=2715.129 E(ANGL)=2368.192 | | E(DIHE)=1854.054 E(IMPR)=190.188 E(VDW )=341.421 E(ELEC)=-18967.049 | | E(HARM)=0.000 E(CDIH)=18.095 E(NCS )=0.000 E(NOE )=99.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.737 E(kin)=42.206 temperature=2.397 | | Etotal =60.898 grad(E)=0.264 E(BOND)=36.617 E(ANGL)=49.100 | | E(DIHE)=9.403 E(IMPR)=7.694 E(VDW )=34.970 E(ELEC)=28.271 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=9.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2367.105 E(kin)=8811.171 temperature=500.337 | | Etotal =-11178.277 grad(E)=35.185 E(BOND)=2756.283 E(ANGL)=2376.371 | | E(DIHE)=1907.630 E(IMPR)=191.858 E(VDW )=508.063 E(ELEC)=-19032.736 | | E(HARM)=0.000 E(CDIH)=20.005 E(NCS )=0.000 E(NOE )=94.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=598.763 E(kin)=57.143 temperature=3.245 | | Etotal =594.395 grad(E)=0.631 E(BOND)=92.765 E(ANGL)=64.318 | | E(DIHE)=91.872 E(IMPR)=11.826 E(VDW )=152.346 E(ELEC)=365.305 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=10.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2611.546 E(kin)=8793.022 temperature=499.306 | | Etotal =-11404.568 grad(E)=35.157 E(BOND)=2673.443 E(ANGL)=2397.035 | | E(DIHE)=1801.833 E(IMPR)=192.928 E(VDW )=344.537 E(ELEC)=-18926.477 | | E(HARM)=0.000 E(CDIH)=18.051 E(NCS )=0.000 E(NOE )=94.083 | | 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)=-2564.099 E(kin)=8814.414 temperature=500.521 | | Etotal =-11378.513 grad(E)=35.075 E(BOND)=2713.791 E(ANGL)=2360.393 | | E(DIHE)=1832.877 E(IMPR)=202.769 E(VDW )=375.080 E(ELEC)=-18979.936 | | E(HARM)=0.000 E(CDIH)=19.866 E(NCS )=0.000 E(NOE )=96.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.953 E(kin)=32.792 temperature=1.862 | | Etotal =42.300 grad(E)=0.145 E(BOND)=31.892 E(ANGL)=34.880 | | E(DIHE)=15.430 E(IMPR)=6.185 E(VDW )=16.923 E(ELEC)=23.863 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=5.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2372.289 E(kin)=8811.257 temperature=500.341 | | Etotal =-11183.546 grad(E)=35.182 E(BOND)=2755.165 E(ANGL)=2375.950 | | E(DIHE)=1905.663 E(IMPR)=192.145 E(VDW )=504.563 E(ELEC)=-19031.346 | | E(HARM)=0.000 E(CDIH)=20.001 E(NCS )=0.000 E(NOE )=94.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=591.688 E(kin)=56.639 temperature=3.216 | | Etotal =587.437 grad(E)=0.624 E(BOND)=91.935 E(ANGL)=63.769 | | E(DIHE)=91.475 E(IMPR)=11.842 E(VDW )=151.853 E(ELEC)=360.586 | | E(HARM)=0.000 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=10.244 | | 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 691865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2571.217 E(kin)=8736.100 temperature=496.074 | | Etotal =-11307.316 grad(E)=35.562 E(BOND)=2814.580 E(ANGL)=2340.608 | | E(DIHE)=1848.791 E(IMPR)=184.020 E(VDW )=291.908 E(ELEC)=-18886.427 | | E(HARM)=0.000 E(CDIH)=18.634 E(NCS )=0.000 E(NOE )=80.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2581.791 E(kin)=8800.565 temperature=499.734 | | Etotal =-11382.356 grad(E)=35.073 E(BOND)=2711.811 E(ANGL)=2352.121 | | E(DIHE)=1833.013 E(IMPR)=190.858 E(VDW )=321.120 E(ELEC)=-18911.067 | | E(HARM)=0.000 E(CDIH)=22.692 E(NCS )=0.000 E(NOE )=97.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.440 E(kin)=44.812 temperature=2.545 | | Etotal =49.632 grad(E)=0.312 E(BOND)=42.995 E(ANGL)=39.522 | | E(DIHE)=24.082 E(IMPR)=5.825 E(VDW )=26.984 E(ELEC)=15.387 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=10.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2377.661 E(kin)=8810.983 temperature=500.326 | | Etotal =-11188.644 grad(E)=35.179 E(BOND)=2754.054 E(ANGL)=2375.339 | | E(DIHE)=1903.800 E(IMPR)=192.112 E(VDW )=499.860 E(ELEC)=-19028.262 | | E(HARM)=0.000 E(CDIH)=20.070 E(NCS )=0.000 E(NOE )=94.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=585.003 E(kin)=56.392 temperature=3.202 | | Etotal =580.762 grad(E)=0.618 E(BOND)=91.267 E(ANGL)=63.375 | | E(DIHE)=91.104 E(IMPR)=11.728 E(VDW )=152.733 E(ELEC)=356.449 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=10.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2688.314 E(kin)=8918.874 temperature=506.452 | | Etotal =-11607.188 grad(E)=34.522 E(BOND)=2682.073 E(ANGL)=2289.791 | | E(DIHE)=1848.874 E(IMPR)=181.105 E(VDW )=384.012 E(ELEC)=-19113.868 | | E(HARM)=0.000 E(CDIH)=25.914 E(NCS )=0.000 E(NOE )=94.911 | | 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)=-2630.802 E(kin)=8821.240 temperature=500.908 | | Etotal =-11452.041 grad(E)=35.044 E(BOND)=2712.210 E(ANGL)=2342.921 | | E(DIHE)=1848.063 E(IMPR)=190.622 E(VDW )=343.825 E(ELEC)=-19001.649 | | E(HARM)=0.000 E(CDIH)=20.264 E(NCS )=0.000 E(NOE )=91.703 | | 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)=26.359 E(kin)=47.846 temperature=2.717 | | Etotal =57.129 grad(E)=0.334 E(BOND)=41.703 E(ANGL)=32.881 | | E(DIHE)=6.897 E(IMPR)=7.288 E(VDW )=24.386 E(ELEC)=42.863 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=6.413 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2383.990 E(kin)=8811.239 temperature=500.340 | | Etotal =-11195.229 grad(E)=35.176 E(BOND)=2753.007 E(ANGL)=2374.529 | | E(DIHE)=1902.406 E(IMPR)=192.075 E(VDW )=495.959 E(ELEC)=-19027.597 | | E(HARM)=0.000 E(CDIH)=20.075 E(NCS )=0.000 E(NOE )=94.317 | | 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 2000 steps ----------------------- | E(kin)+E(total)=579.010 E(kin)=56.217 temperature=3.192 | | Etotal =575.000 grad(E)=0.613 E(BOND)=90.596 E(ANGL)=62.997 | | E(DIHE)=90.384 E(IMPR)=11.640 E(VDW )=152.816 E(ELEC)=352.055 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=10.180 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.03215 -0.01912 -0.00602 ang. mom. [amu A/ps] :-204627.13755-331844.19020-180781.92537 kin. ener. [Kcal/mol] : 0.50663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/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 14986 exclusions, 5043 interactions(1-4) and 9943 GB exclusions NBONDS: found 692961 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)=-1570.246 E(kin)=8724.350 temperature=495.407 | | Etotal =-10294.596 grad(E)=34.026 E(BOND)=2632.141 E(ANGL)=2347.290 | | E(DIHE)=3081.457 E(IMPR)=253.546 E(VDW )=384.012 E(ELEC)=-19113.868 | | E(HARM)=0.000 E(CDIH)=25.914 E(NCS )=0.000 E(NOE )=94.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 693073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1518.213 E(kin)=8803.257 temperature=499.887 | | Etotal =-10321.470 grad(E)=35.382 E(BOND)=2801.659 E(ANGL)=2412.362 | | E(DIHE)=2905.318 E(IMPR)=229.314 E(VDW )=279.699 E(ELEC)=-19051.607 | | E(HARM)=0.000 E(CDIH)=20.634 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1388.815 E(kin)=8803.676 temperature=499.911 | | Etotal =-10192.491 grad(E)=35.418 E(BOND)=2763.118 E(ANGL)=2417.233 | | E(DIHE)=2962.629 E(IMPR)=240.917 E(VDW )=384.557 E(ELEC)=-19071.854 | | E(HARM)=0.000 E(CDIH)=20.422 E(NCS )=0.000 E(NOE )=90.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.853 E(kin)=97.848 temperature=5.556 | | Etotal =109.279 grad(E)=0.543 E(BOND)=45.142 E(ANGL)=43.540 | | E(DIHE)=36.293 E(IMPR)=6.926 E(VDW )=44.356 E(ELEC)=25.545 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=8.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1462.718 E(kin)=8787.758 temperature=499.007 | | Etotal =-10250.475 grad(E)=35.676 E(BOND)=2742.590 E(ANGL)=2387.676 | | E(DIHE)=2909.566 E(IMPR)=243.705 E(VDW )=363.784 E(ELEC)=-19030.661 | | E(HARM)=0.000 E(CDIH)=13.632 E(NCS )=0.000 E(NOE )=119.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1522.602 E(kin)=8799.505 temperature=499.674 | | Etotal =-10322.107 grad(E)=35.277 E(BOND)=2739.311 E(ANGL)=2372.840 | | E(DIHE)=2905.866 E(IMPR)=229.343 E(VDW )=256.832 E(ELEC)=-18945.163 | | E(HARM)=0.000 E(CDIH)=19.498 E(NCS )=0.000 E(NOE )=99.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.927 E(kin)=50.817 temperature=2.886 | | Etotal =61.061 grad(E)=0.416 E(BOND)=33.582 E(ANGL)=44.147 | | E(DIHE)=8.479 E(IMPR)=5.955 E(VDW )=35.940 E(ELEC)=40.460 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=10.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1455.709 E(kin)=8801.591 temperature=499.793 | | Etotal =-10257.299 grad(E)=35.348 E(BOND)=2751.215 E(ANGL)=2395.037 | | E(DIHE)=2934.247 E(IMPR)=235.130 E(VDW )=320.694 E(ELEC)=-19008.508 | | E(HARM)=0.000 E(CDIH)=19.960 E(NCS )=0.000 E(NOE )=94.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=81.281 E(kin)=77.991 temperature=4.429 | | Etotal =109.705 grad(E)=0.489 E(BOND)=41.527 E(ANGL)=49.143 | | E(DIHE)=38.731 E(IMPR)=8.672 E(VDW )=75.551 E(ELEC)=71.815 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=10.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1475.639 E(kin)=8808.289 temperature=500.173 | | Etotal =-10283.928 grad(E)=35.202 E(BOND)=2701.371 E(ANGL)=2433.191 | | E(DIHE)=2903.360 E(IMPR)=229.168 E(VDW )=411.957 E(ELEC)=-19067.614 | | E(HARM)=0.000 E(CDIH)=20.986 E(NCS )=0.000 E(NOE )=83.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1471.773 E(kin)=8806.101 temperature=500.049 | | Etotal =-10277.875 grad(E)=35.349 E(BOND)=2760.502 E(ANGL)=2392.381 | | E(DIHE)=2904.851 E(IMPR)=239.279 E(VDW )=397.968 E(ELEC)=-19091.757 | | E(HARM)=0.000 E(CDIH)=20.890 E(NCS )=0.000 E(NOE )=98.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.269 E(kin)=35.817 temperature=2.034 | | Etotal =42.318 grad(E)=0.197 E(BOND)=38.021 E(ANGL)=33.284 | | E(DIHE)=9.120 E(IMPR)=6.799 E(VDW )=59.622 E(ELEC)=49.731 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=12.923 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1461.064 E(kin)=8803.094 temperature=499.878 | | Etotal =-10264.158 grad(E)=35.348 E(BOND)=2754.311 E(ANGL)=2394.151 | | E(DIHE)=2924.448 E(IMPR)=236.513 E(VDW )=346.452 E(ELEC)=-19036.258 | | E(HARM)=0.000 E(CDIH)=20.270 E(NCS )=0.000 E(NOE )=95.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=68.371 E(kin)=66.987 temperature=3.804 | | Etotal =93.352 grad(E)=0.415 E(BOND)=40.629 E(ANGL)=44.507 | | E(DIHE)=34.926 E(IMPR)=8.329 E(VDW )=79.481 E(ELEC)=76.176 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=11.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1388.733 E(kin)=8821.163 temperature=500.904 | | Etotal =-10209.896 grad(E)=35.329 E(BOND)=2762.031 E(ANGL)=2412.337 | | E(DIHE)=2892.142 E(IMPR)=236.452 E(VDW )=399.005 E(ELEC)=-19043.275 | | E(HARM)=0.000 E(CDIH)=24.283 E(NCS )=0.000 E(NOE )=107.129 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1444.793 E(kin)=8794.964 temperature=499.416 | | Etotal =-10239.757 grad(E)=35.379 E(BOND)=2764.883 E(ANGL)=2412.896 | | E(DIHE)=2900.621 E(IMPR)=234.545 E(VDW )=402.888 E(ELEC)=-19069.253 | | E(HARM)=0.000 E(CDIH)=20.826 E(NCS )=0.000 E(NOE )=92.838 | | 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)=40.531 E(kin)=38.599 temperature=2.192 | | Etotal =55.241 grad(E)=0.139 E(BOND)=37.420 E(ANGL)=27.572 | | E(DIHE)=9.818 E(IMPR)=6.882 E(VDW )=38.088 E(ELEC)=65.906 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=5.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1456.996 E(kin)=8801.062 temperature=499.763 | | Etotal =-10258.058 grad(E)=35.356 E(BOND)=2756.954 E(ANGL)=2398.838 | | E(DIHE)=2918.491 E(IMPR)=236.021 E(VDW )=360.561 E(ELEC)=-19044.507 | | E(HARM)=0.000 E(CDIH)=20.409 E(NCS )=0.000 E(NOE )=95.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=62.978 E(kin)=61.240 temperature=3.477 | | Etotal =86.084 grad(E)=0.366 E(BOND)=40.113 E(ANGL)=41.732 | | E(DIHE)=32.333 E(IMPR)=8.037 E(VDW )=75.483 E(ELEC)=75.114 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=10.394 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.01162 0.05863 -0.01394 ang. mom. [amu A/ps] :-192652.58157 -17878.49415-144791.97991 kin. ener. [Kcal/mol] : 1.32965 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1677.446 E(kin)=8424.894 temperature=478.402 | | Etotal =-10102.340 grad(E)=34.853 E(BOND)=2710.124 E(ANGL)=2477.218 | | E(DIHE)=2892.142 E(IMPR)=331.033 E(VDW )=399.005 E(ELEC)=-19043.275 | | E(HARM)=0.000 E(CDIH)=24.283 E(NCS )=0.000 E(NOE )=107.129 | | 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 698015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2216.696 E(kin)=8386.458 temperature=476.220 | | Etotal =-10603.154 grad(E)=34.418 E(BOND)=2626.388 E(ANGL)=2328.726 | | E(DIHE)=2883.717 E(IMPR)=273.809 E(VDW )=345.563 E(ELEC)=-19165.969 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=87.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2035.459 E(kin)=8430.263 temperature=478.707 | | Etotal =-10465.722 grad(E)=34.842 E(BOND)=2674.469 E(ANGL)=2367.691 | | E(DIHE)=2893.218 E(IMPR)=283.562 E(VDW )=348.740 E(ELEC)=-19157.802 | | E(HARM)=0.000 E(CDIH)=20.014 E(NCS )=0.000 E(NOE )=104.386 | | 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)=186.523 E(kin)=86.260 temperature=4.898 | | Etotal =166.869 grad(E)=0.460 E(BOND)=59.398 E(ANGL)=54.612 | | E(DIHE)=11.892 E(IMPR)=20.879 E(VDW )=35.153 E(ELEC)=51.374 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=8.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2300.095 E(kin)=8335.434 temperature=473.322 | | Etotal =-10635.529 grad(E)=34.991 E(BOND)=2694.320 E(ANGL)=2254.582 | | E(DIHE)=2907.204 E(IMPR)=259.564 E(VDW )=443.195 E(ELEC)=-19302.835 | | E(HARM)=0.000 E(CDIH)=10.645 E(NCS )=0.000 E(NOE )=97.796 | | 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)=-2270.588 E(kin)=8376.791 temperature=475.671 | | Etotal =-10647.379 grad(E)=34.592 E(BOND)=2646.757 E(ANGL)=2319.974 | | E(DIHE)=2898.623 E(IMPR)=267.947 E(VDW )=418.158 E(ELEC)=-19305.772 | | E(HARM)=0.000 E(CDIH)=21.320 E(NCS )=0.000 E(NOE )=85.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.295 E(kin)=53.762 temperature=3.053 | | Etotal =56.293 grad(E)=0.242 E(BOND)=39.360 E(ANGL)=36.277 | | E(DIHE)=9.836 E(IMPR)=6.848 E(VDW )=39.167 E(ELEC)=50.376 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=6.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2153.024 E(kin)=8403.527 temperature=477.189 | | Etotal =-10556.551 grad(E)=34.717 E(BOND)=2660.613 E(ANGL)=2343.832 | | E(DIHE)=2895.920 E(IMPR)=275.754 E(VDW )=383.449 E(ELEC)=-19231.787 | | E(HARM)=0.000 E(CDIH)=20.667 E(NCS )=0.000 E(NOE )=95.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.245 E(kin)=76.684 temperature=4.354 | | Etotal =154.133 grad(E)=0.388 E(BOND)=52.256 E(ANGL)=52.139 | | E(DIHE)=11.242 E(IMPR)=17.389 E(VDW )=50.888 E(ELEC)=89.790 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=12.179 | | 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 697032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2515.911 E(kin)=8411.305 temperature=477.630 | | Etotal =-10927.216 grad(E)=34.219 E(BOND)=2549.027 E(ANGL)=2247.647 | | E(DIHE)=2910.069 E(IMPR)=261.587 E(VDW )=302.085 E(ELEC)=-19307.167 | | E(HARM)=0.000 E(CDIH)=15.154 E(NCS )=0.000 E(NOE )=94.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2439.667 E(kin)=8392.063 temperature=476.538 | | Etotal =-10831.730 grad(E)=34.419 E(BOND)=2620.543 E(ANGL)=2271.146 | | E(DIHE)=2893.838 E(IMPR)=255.343 E(VDW )=324.799 E(ELEC)=-19316.312 | | E(HARM)=0.000 E(CDIH)=15.126 E(NCS )=0.000 E(NOE )=103.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.723 E(kin)=47.929 temperature=2.722 | | Etotal =83.135 grad(E)=0.245 E(BOND)=36.666 E(ANGL)=31.128 | | E(DIHE)=14.346 E(IMPR)=5.818 E(VDW )=66.301 E(ELEC)=33.430 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=3.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2248.572 E(kin)=8399.705 temperature=476.972 | | Etotal =-10648.277 grad(E)=34.618 E(BOND)=2647.256 E(ANGL)=2319.603 | | E(DIHE)=2895.226 E(IMPR)=268.951 E(VDW )=363.899 E(ELEC)=-19259.962 | | E(HARM)=0.000 E(CDIH)=18.820 E(NCS )=0.000 E(NOE )=97.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.989 E(kin)=68.667 temperature=3.899 | | Etotal =187.001 grad(E)=0.374 E(BOND)=51.239 E(ANGL)=57.528 | | E(DIHE)=12.402 E(IMPR)=17.477 E(VDW )=62.897 E(ELEC)=85.645 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=11.008 | | 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 697651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2502.034 E(kin)=8344.328 temperature=473.827 | | Etotal =-10846.362 grad(E)=34.408 E(BOND)=2626.244 E(ANGL)=2296.846 | | E(DIHE)=2919.480 E(IMPR)=239.219 E(VDW )=414.119 E(ELEC)=-19439.533 | | E(HARM)=0.000 E(CDIH)=13.741 E(NCS )=0.000 E(NOE )=83.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2514.440 E(kin)=8362.545 temperature=474.862 | | Etotal =-10876.985 grad(E)=34.349 E(BOND)=2620.389 E(ANGL)=2287.451 | | E(DIHE)=2907.270 E(IMPR)=264.268 E(VDW )=369.203 E(ELEC)=-19436.748 | | E(HARM)=0.000 E(CDIH)=16.263 E(NCS )=0.000 E(NOE )=94.919 | | 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)=17.777 E(kin)=47.600 temperature=2.703 | | Etotal =48.982 grad(E)=0.244 E(BOND)=49.144 E(ANGL)=32.048 | | E(DIHE)=9.746 E(IMPR)=11.527 E(VDW )=32.671 E(ELEC)=51.442 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=6.518 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2315.039 E(kin)=8390.415 temperature=476.444 | | Etotal =-10705.454 grad(E)=34.551 E(BOND)=2640.539 E(ANGL)=2311.565 | | E(DIHE)=2898.237 E(IMPR)=267.780 E(VDW )=365.225 E(ELEC)=-19304.158 | | E(HARM)=0.000 E(CDIH)=18.181 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)=211.048 E(kin)=66.044 temperature=3.750 | | Etotal =191.401 grad(E)=0.365 E(BOND)=52.040 E(ANGL)=54.154 | | E(DIHE)=12.896 E(IMPR)=16.322 E(VDW )=56.914 E(ELEC)=109.649 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=10.159 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.04331 0.00553 -0.00865 ang. mom. [amu A/ps] :-256539.86135 329322.92893-303403.46404 kin. ener. [Kcal/mol] : 0.69942 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2849.476 E(kin)=7887.671 temperature=447.896 | | Etotal =-10737.146 grad(E)=34.015 E(BOND)=2578.848 E(ANGL)=2357.770 | | E(DIHE)=2919.480 E(IMPR)=334.906 E(VDW )=414.119 E(ELEC)=-19439.533 | | E(HARM)=0.000 E(CDIH)=13.741 E(NCS )=0.000 E(NOE )=83.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3293.275 E(kin)=7961.918 temperature=452.112 | | Etotal =-11255.193 grad(E)=33.757 E(BOND)=2558.442 E(ANGL)=2194.708 | | E(DIHE)=2877.845 E(IMPR)=286.573 E(VDW )=469.539 E(ELEC)=-19746.729 | | E(HARM)=0.000 E(CDIH)=10.195 E(NCS )=0.000 E(NOE )=94.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3079.228 E(kin)=7982.226 temperature=453.265 | | Etotal =-11061.454 grad(E)=33.591 E(BOND)=2540.847 E(ANGL)=2244.669 | | E(DIHE)=2888.306 E(IMPR)=306.763 E(VDW )=409.493 E(ELEC)=-19562.286 | | E(HARM)=0.000 E(CDIH)=14.937 E(NCS )=0.000 E(NOE )=95.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.384 E(kin)=52.696 temperature=2.992 | | Etotal =166.635 grad(E)=0.288 E(BOND)=41.096 E(ANGL)=55.826 | | E(DIHE)=17.171 E(IMPR)=12.070 E(VDW )=63.353 E(ELEC)=131.021 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=5.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3439.073 E(kin)=7946.563 temperature=451.240 | | Etotal =-11385.635 grad(E)=33.533 E(BOND)=2442.984 E(ANGL)=2187.678 | | E(DIHE)=2887.110 E(IMPR)=304.270 E(VDW )=474.563 E(ELEC)=-19796.093 | | E(HARM)=0.000 E(CDIH)=24.809 E(NCS )=0.000 E(NOE )=89.043 | | 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)=-3417.176 E(kin)=7941.927 temperature=450.977 | | Etotal =-11359.103 grad(E)=33.260 E(BOND)=2510.661 E(ANGL)=2158.079 | | E(DIHE)=2888.666 E(IMPR)=298.438 E(VDW )=451.130 E(ELEC)=-19779.127 | | E(HARM)=0.000 E(CDIH)=17.975 E(NCS )=0.000 E(NOE )=95.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.331 E(kin)=63.029 temperature=3.579 | | Etotal =62.722 grad(E)=0.261 E(BOND)=39.186 E(ANGL)=34.109 | | E(DIHE)=11.952 E(IMPR)=9.569 E(VDW )=44.882 E(ELEC)=38.281 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=7.110 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3248.202 E(kin)=7962.076 temperature=452.121 | | Etotal =-11210.279 grad(E)=33.426 E(BOND)=2525.754 E(ANGL)=2201.374 | | E(DIHE)=2888.486 E(IMPR)=302.601 E(VDW )=430.312 E(ELEC)=-19670.706 | | E(HARM)=0.000 E(CDIH)=16.456 E(NCS )=0.000 E(NOE )=95.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.686 E(kin)=61.488 temperature=3.492 | | Etotal =194.935 grad(E)=0.321 E(BOND)=42.895 E(ANGL)=63.359 | | E(DIHE)=14.794 E(IMPR)=11.660 E(VDW )=58.715 E(ELEC)=145.158 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=6.409 | | 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 698412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3457.505 E(kin)=7944.941 temperature=451.148 | | Etotal =-11402.446 grad(E)=33.333 E(BOND)=2482.598 E(ANGL)=2210.078 | | E(DIHE)=2879.767 E(IMPR)=295.257 E(VDW )=521.629 E(ELEC)=-19897.848 | | E(HARM)=0.000 E(CDIH)=17.326 E(NCS )=0.000 E(NOE )=88.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3482.145 E(kin)=7926.428 temperature=450.097 | | Etotal =-11408.573 grad(E)=33.219 E(BOND)=2500.450 E(ANGL)=2168.247 | | E(DIHE)=2878.126 E(IMPR)=295.296 E(VDW )=488.710 E(ELEC)=-19847.232 | | E(HARM)=0.000 E(CDIH)=20.425 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.305 E(kin)=43.630 temperature=2.477 | | Etotal =48.805 grad(E)=0.219 E(BOND)=49.022 E(ANGL)=33.312 | | E(DIHE)=11.974 E(IMPR)=12.865 E(VDW )=36.487 E(ELEC)=45.048 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=7.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3326.183 E(kin)=7950.194 temperature=451.447 | | Etotal =-11276.377 grad(E)=33.357 E(BOND)=2517.319 E(ANGL)=2190.332 | | E(DIHE)=2885.033 E(IMPR)=300.166 E(VDW )=449.778 E(ELEC)=-19729.548 | | E(HARM)=0.000 E(CDIH)=17.779 E(NCS )=0.000 E(NOE )=92.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.258 E(kin)=58.629 temperature=3.329 | | Etotal =186.721 grad(E)=0.307 E(BOND)=46.583 E(ANGL)=57.359 | | E(DIHE)=14.750 E(IMPR)=12.556 E(VDW )=59.160 E(ELEC)=147.134 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=7.749 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3505.608 E(kin)=7906.760 temperature=448.980 | | Etotal =-11412.368 grad(E)=33.159 E(BOND)=2458.123 E(ANGL)=2180.973 | | E(DIHE)=2878.356 E(IMPR)=310.659 E(VDW )=492.538 E(ELEC)=-19853.989 | | E(HARM)=0.000 E(CDIH)=19.992 E(NCS )=0.000 E(NOE )=100.981 | | 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)=-3496.999 E(kin)=7929.000 temperature=450.243 | | Etotal =-11425.999 grad(E)=33.156 E(BOND)=2507.568 E(ANGL)=2186.018 | | E(DIHE)=2884.823 E(IMPR)=301.717 E(VDW )=513.835 E(ELEC)=-19936.909 | | E(HARM)=0.000 E(CDIH)=15.435 E(NCS )=0.000 E(NOE )=101.514 | | 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)=22.460 E(kin)=39.838 temperature=2.262 | | Etotal =41.588 grad(E)=0.192 E(BOND)=30.983 E(ANGL)=34.054 | | E(DIHE)=11.232 E(IMPR)=7.240 E(VDW )=24.517 E(ELEC)=37.535 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=8.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3368.887 E(kin)=7944.895 temperature=451.146 | | Etotal =-11313.782 grad(E)=33.307 E(BOND)=2514.881 E(ANGL)=2189.253 | | E(DIHE)=2884.980 E(IMPR)=300.554 E(VDW )=465.792 E(ELEC)=-19781.389 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=94.952 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.469 E(kin)=55.309 temperature=3.141 | | Etotal =175.438 grad(E)=0.296 E(BOND)=43.420 E(ANGL)=52.544 | | E(DIHE)=13.954 E(IMPR)=11.480 E(VDW )=59.537 E(ELEC)=157.006 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=8.691 | | 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] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.00274 0.06106 0.02120 ang. mom. [amu A/ps] : 69868.83484 473071.63042 109073.30237 kin. ener. [Kcal/mol] : 1.47752 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3755.962 E(kin)=7517.469 temperature=426.875 | | Etotal =-11273.431 grad(E)=32.860 E(BOND)=2414.125 E(ANGL)=2239.644 | | E(DIHE)=2878.356 E(IMPR)=434.923 E(VDW )=492.538 E(ELEC)=-19853.989 | | E(HARM)=0.000 E(CDIH)=19.992 E(NCS )=0.000 E(NOE )=100.981 | | 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 698961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4253.123 E(kin)=7462.335 temperature=423.744 | | Etotal =-11715.458 grad(E)=32.542 E(BOND)=2416.226 E(ANGL)=2094.200 | | E(DIHE)=2856.809 E(IMPR)=328.061 E(VDW )=501.173 E(ELEC)=-20028.396 | | E(HARM)=0.000 E(CDIH)=13.962 E(NCS )=0.000 E(NOE )=102.507 | | 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)=-4056.165 E(kin)=7545.061 temperature=428.441 | | Etotal =-11601.226 grad(E)=32.549 E(BOND)=2441.255 E(ANGL)=2129.285 | | E(DIHE)=2873.655 E(IMPR)=344.350 E(VDW )=526.447 E(ELEC)=-20030.910 | | E(HARM)=0.000 E(CDIH)=18.092 E(NCS )=0.000 E(NOE )=96.601 | | 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)=148.775 E(kin)=45.056 temperature=2.558 | | Etotal =129.532 grad(E)=0.287 E(BOND)=39.133 E(ANGL)=40.935 | | E(DIHE)=9.545 E(IMPR)=28.839 E(VDW )=42.880 E(ELEC)=83.694 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=8.078 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4298.425 E(kin)=7435.792 temperature=422.237 | | Etotal =-11734.218 grad(E)=32.383 E(BOND)=2395.712 E(ANGL)=2079.906 | | E(DIHE)=2885.266 E(IMPR)=340.752 E(VDW )=561.135 E(ELEC)=-20101.666 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=90.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4298.424 E(kin)=7489.520 temperature=425.288 | | Etotal =-11787.944 grad(E)=32.223 E(BOND)=2411.261 E(ANGL)=2057.013 | | E(DIHE)=2875.774 E(IMPR)=322.162 E(VDW )=532.353 E(ELEC)=-20101.134 | | E(HARM)=0.000 E(CDIH)=17.218 E(NCS )=0.000 E(NOE )=97.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.833 E(kin)=39.352 temperature=2.235 | | Etotal =49.993 grad(E)=0.232 E(BOND)=27.305 E(ANGL)=20.096 | | E(DIHE)=11.487 E(IMPR)=12.909 E(VDW )=17.524 E(ELEC)=38.174 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=4.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4177.294 E(kin)=7517.291 temperature=426.864 | | Etotal =-11694.585 grad(E)=32.386 E(BOND)=2426.258 E(ANGL)=2093.149 | | E(DIHE)=2874.715 E(IMPR)=333.256 E(VDW )=529.400 E(ELEC)=-20066.022 | | E(HARM)=0.000 E(CDIH)=17.655 E(NCS )=0.000 E(NOE )=97.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.535 E(kin)=50.601 temperature=2.873 | | Etotal =135.480 grad(E)=0.308 E(BOND)=36.924 E(ANGL)=48.431 | | E(DIHE)=10.614 E(IMPR)=24.944 E(VDW )=32.888 E(ELEC)=73.917 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=6.534 | | 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 698337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4405.798 E(kin)=7475.112 temperature=424.469 | | Etotal =-11880.910 grad(E)=32.023 E(BOND)=2367.268 E(ANGL)=2044.892 | | E(DIHE)=2882.927 E(IMPR)=294.488 E(VDW )=506.505 E(ELEC)=-20083.730 | | E(HARM)=0.000 E(CDIH)=14.442 E(NCS )=0.000 E(NOE )=92.298 | | 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)=-4354.516 E(kin)=7498.214 temperature=425.781 | | Etotal =-11852.730 grad(E)=32.152 E(BOND)=2403.532 E(ANGL)=2041.820 | | E(DIHE)=2871.274 E(IMPR)=316.077 E(VDW )=537.507 E(ELEC)=-20129.757 | | E(HARM)=0.000 E(CDIH)=13.617 E(NCS )=0.000 E(NOE )=93.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.892 E(kin)=34.187 temperature=1.941 | | Etotal =55.069 grad(E)=0.272 E(BOND)=39.075 E(ANGL)=30.757 | | E(DIHE)=11.734 E(IMPR)=9.203 E(VDW )=22.812 E(ELEC)=40.202 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=12.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4236.368 E(kin)=7510.932 temperature=426.503 | | Etotal =-11747.300 grad(E)=32.308 E(BOND)=2418.683 E(ANGL)=2076.040 | | E(DIHE)=2873.568 E(IMPR)=327.530 E(VDW )=532.102 E(ELEC)=-20087.267 | | E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=95.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.944 E(kin)=46.663 temperature=2.650 | | Etotal =137.132 grad(E)=0.316 E(BOND)=39.149 E(ANGL)=49.644 | | E(DIHE)=11.119 E(IMPR)=22.553 E(VDW )=30.152 E(ELEC)=71.302 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=9.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 698719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4514.654 E(kin)=7543.303 temperature=428.342 | | Etotal =-12057.957 grad(E)=31.682 E(BOND)=2374.656 E(ANGL)=1978.263 | | E(DIHE)=2865.840 E(IMPR)=277.956 E(VDW )=509.401 E(ELEC)=-20152.323 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=77.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4421.825 E(kin)=7498.731 temperature=425.811 | | Etotal =-11920.556 grad(E)=32.052 E(BOND)=2396.196 E(ANGL)=2029.703 | | E(DIHE)=2894.380 E(IMPR)=295.467 E(VDW )=542.851 E(ELEC)=-20189.029 | | E(HARM)=0.000 E(CDIH)=15.879 E(NCS )=0.000 E(NOE )=93.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.239 E(kin)=35.711 temperature=2.028 | | Etotal =59.826 grad(E)=0.222 E(BOND)=35.199 E(ANGL)=35.563 | | E(DIHE)=9.306 E(IMPR)=10.981 E(VDW )=21.724 E(ELEC)=57.944 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=8.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4282.732 E(kin)=7507.882 temperature=426.330 | | Etotal =-11790.614 grad(E)=32.244 E(BOND)=2413.061 E(ANGL)=2064.456 | | E(DIHE)=2878.771 E(IMPR)=319.514 E(VDW )=534.790 E(ELEC)=-20112.707 | | E(HARM)=0.000 E(CDIH)=16.202 E(NCS )=0.000 E(NOE )=95.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.389 E(kin)=44.495 temperature=2.527 | | Etotal =143.621 grad(E)=0.316 E(BOND)=39.421 E(ANGL)=50.667 | | E(DIHE)=13.985 E(IMPR)=24.584 E(VDW )=28.662 E(ELEC)=81.203 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=9.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.03635 -0.05408 -0.02993 ang. mom. [amu A/ps] : 3392.82097 88109.33939 199343.58865 kin. ener. [Kcal/mol] : 1.81518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4986.543 E(kin)=6947.470 temperature=394.508 | | Etotal =-11934.013 grad(E)=31.445 E(BOND)=2334.308 E(ANGL)=2031.372 | | E(DIHE)=2865.840 E(IMPR)=389.138 E(VDW )=509.401 E(ELEC)=-20152.323 | | E(HARM)=0.000 E(CDIH)=10.851 E(NCS )=0.000 E(NOE )=77.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 699396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5265.479 E(kin)=7137.084 temperature=405.275 | | Etotal =-12402.564 grad(E)=30.670 E(BOND)=2283.178 E(ANGL)=1903.609 | | E(DIHE)=2858.997 E(IMPR)=298.947 E(VDW )=532.824 E(ELEC)=-20376.872 | | E(HARM)=0.000 E(CDIH)=9.976 E(NCS )=0.000 E(NOE )=86.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5106.126 E(kin)=7081.764 temperature=402.133 | | Etotal =-12187.890 grad(E)=31.230 E(BOND)=2336.538 E(ANGL)=1945.447 | | E(DIHE)=2870.801 E(IMPR)=328.095 E(VDW )=544.699 E(ELEC)=-20319.928 | | E(HARM)=0.000 E(CDIH)=13.943 E(NCS )=0.000 E(NOE )=92.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.997 E(kin)=39.873 temperature=2.264 | | Etotal =112.195 grad(E)=0.239 E(BOND)=29.912 E(ANGL)=38.508 | | E(DIHE)=7.339 E(IMPR)=16.046 E(VDW )=11.613 E(ELEC)=70.802 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=7.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 700072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5399.266 E(kin)=7038.739 temperature=399.690 | | Etotal =-12438.005 grad(E)=30.615 E(BOND)=2270.968 E(ANGL)=1869.202 | | E(DIHE)=2866.695 E(IMPR)=305.886 E(VDW )=633.610 E(ELEC)=-20505.238 | | E(HARM)=0.000 E(CDIH)=17.698 E(NCS )=0.000 E(NOE )=103.175 | | 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)=-5351.656 E(kin)=7057.550 temperature=400.758 | | Etotal =-12409.207 grad(E)=30.993 E(BOND)=2305.893 E(ANGL)=1892.581 | | E(DIHE)=2863.927 E(IMPR)=309.615 E(VDW )=593.280 E(ELEC)=-20482.532 | | E(HARM)=0.000 E(CDIH)=14.318 E(NCS )=0.000 E(NOE )=93.711 | | 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)=34.881 E(kin)=43.917 temperature=2.494 | | Etotal =51.070 grad(E)=0.364 E(BOND)=30.791 E(ANGL)=39.350 | | E(DIHE)=8.433 E(IMPR)=7.734 E(VDW )=38.118 E(ELEC)=54.407 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=5.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5228.891 E(kin)=7069.657 temperature=401.446 | | Etotal =-12298.548 grad(E)=31.112 E(BOND)=2321.215 E(ANGL)=1919.014 | | E(DIHE)=2867.364 E(IMPR)=318.855 E(VDW )=568.989 E(ELEC)=-20401.230 | | E(HARM)=0.000 E(CDIH)=14.130 E(NCS )=0.000 E(NOE )=93.113 | | 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 100 steps ----------------------- | E(kin)+E(total)=144.504 E(kin)=43.656 temperature=2.479 | | Etotal =140.866 grad(E)=0.330 E(BOND)=34.003 E(ANGL)=47.057 | | E(DIHE)=8.620 E(IMPR)=15.621 E(VDW )=37.201 E(ELEC)=102.939 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5545.930 E(kin)=7039.504 temperature=399.734 | | Etotal =-12585.434 grad(E)=30.964 E(BOND)=2330.111 E(ANGL)=1868.609 | | E(DIHE)=2863.121 E(IMPR)=300.111 E(VDW )=628.184 E(ELEC)=-20683.672 | | E(HARM)=0.000 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=100.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5469.263 E(kin)=7064.558 temperature=401.156 | | Etotal =-12533.821 grad(E)=30.875 E(BOND)=2306.700 E(ANGL)=1893.764 | | E(DIHE)=2859.858 E(IMPR)=300.117 E(VDW )=642.349 E(ELEC)=-20639.734 | | E(HARM)=0.000 E(CDIH)=13.934 E(NCS )=0.000 E(NOE )=89.190 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.328 E(kin)=33.108 temperature=1.880 | | Etotal =56.632 grad(E)=0.213 E(BOND)=30.055 E(ANGL)=32.789 | | E(DIHE)=6.595 E(IMPR)=12.774 E(VDW )=24.967 E(ELEC)=54.457 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=6.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5309.015 E(kin)=7067.957 temperature=401.349 | | Etotal =-12376.972 grad(E)=31.033 E(BOND)=2316.377 E(ANGL)=1910.597 | | E(DIHE)=2864.862 E(IMPR)=312.609 E(VDW )=593.443 E(ELEC)=-20480.731 | | E(HARM)=0.000 E(CDIH)=14.065 E(NCS )=0.000 E(NOE )=91.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.147 E(kin)=40.519 temperature=2.301 | | Etotal =163.091 grad(E)=0.316 E(BOND)=33.447 E(ANGL)=44.455 | | E(DIHE)=8.749 E(IMPR)=17.178 E(VDW )=48.232 E(ELEC)=143.854 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=6.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5411.042 E(kin)=7008.060 temperature=397.948 | | Etotal =-12419.102 grad(E)=30.834 E(BOND)=2296.588 E(ANGL)=1901.257 | | E(DIHE)=2873.065 E(IMPR)=317.932 E(VDW )=701.761 E(ELEC)=-20630.407 | | E(HARM)=0.000 E(CDIH)=17.772 E(NCS )=0.000 E(NOE )=102.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5457.976 E(kin)=7025.590 temperature=398.944 | | Etotal =-12483.565 grad(E)=30.872 E(BOND)=2301.520 E(ANGL)=1902.201 | | E(DIHE)=2867.219 E(IMPR)=300.946 E(VDW )=687.309 E(ELEC)=-20649.740 | | E(HARM)=0.000 E(CDIH)=14.525 E(NCS )=0.000 E(NOE )=92.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.451 E(kin)=39.919 temperature=2.267 | | Etotal =64.551 grad(E)=0.153 E(BOND)=27.444 E(ANGL)=26.119 | | E(DIHE)=4.566 E(IMPR)=12.464 E(VDW )=36.214 E(ELEC)=49.377 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=8.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5346.255 E(kin)=7057.366 temperature=400.748 | | Etotal =-12403.621 grad(E)=30.992 E(BOND)=2312.663 E(ANGL)=1908.498 | | E(DIHE)=2865.451 E(IMPR)=309.693 E(VDW )=616.909 E(ELEC)=-20522.984 | | E(HARM)=0.000 E(CDIH)=14.180 E(NCS )=0.000 E(NOE )=91.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.461 E(kin)=44.343 temperature=2.518 | | Etotal =152.056 grad(E)=0.293 E(BOND)=32.691 E(ANGL)=40.816 | | E(DIHE)=7.979 E(IMPR)=16.902 E(VDW )=61.030 E(ELEC)=146.580 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=7.155 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.02315 0.00440 0.00453 ang. mom. [amu A/ps] : 194.63648 301466.13943 15115.97624 kin. ener. [Kcal/mol] : 0.20322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5628.250 E(kin)=6652.050 temperature=377.732 | | Etotal =-12280.301 grad(E)=30.702 E(BOND)=2258.818 E(ANGL)=1950.655 | | E(DIHE)=2873.065 E(IMPR)=445.106 E(VDW )=701.761 E(ELEC)=-20630.407 | | E(HARM)=0.000 E(CDIH)=17.772 E(NCS )=0.000 E(NOE )=102.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 705232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6308.362 E(kin)=6639.422 temperature=377.015 | | Etotal =-12947.784 grad(E)=29.540 E(BOND)=2160.792 E(ANGL)=1779.789 | | E(DIHE)=2878.065 E(IMPR)=323.895 E(VDW )=589.071 E(ELEC)=-20789.640 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=96.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6073.533 E(kin)=6686.380 temperature=379.682 | | Etotal =-12759.914 grad(E)=30.000 E(BOND)=2210.395 E(ANGL)=1819.949 | | E(DIHE)=2877.088 E(IMPR)=343.510 E(VDW )=617.008 E(ELEC)=-20739.766 | | E(HARM)=0.000 E(CDIH)=15.905 E(NCS )=0.000 E(NOE )=95.997 | | 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)=216.915 E(kin)=63.441 temperature=3.602 | | Etotal =178.290 grad(E)=0.328 E(BOND)=38.850 E(ANGL)=44.902 | | E(DIHE)=7.777 E(IMPR)=27.236 E(VDW )=33.213 E(ELEC)=85.773 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=10.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 704384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6371.907 E(kin)=6593.436 temperature=374.404 | | Etotal =-12965.343 grad(E)=29.451 E(BOND)=2191.797 E(ANGL)=1773.338 | | E(DIHE)=2874.430 E(IMPR)=316.847 E(VDW )=637.273 E(ELEC)=-20869.324 | | E(HARM)=0.000 E(CDIH)=16.901 E(NCS )=0.000 E(NOE )=93.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6351.687 E(kin)=6610.539 temperature=375.375 | | Etotal =-12962.225 grad(E)=29.690 E(BOND)=2184.344 E(ANGL)=1794.644 | | E(DIHE)=2877.724 E(IMPR)=319.539 E(VDW )=618.594 E(ELEC)=-20857.885 | | E(HARM)=0.000 E(CDIH)=14.259 E(NCS )=0.000 E(NOE )=86.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.136 E(kin)=38.104 temperature=2.164 | | Etotal =41.364 grad(E)=0.219 E(BOND)=33.779 E(ANGL)=33.362 | | E(DIHE)=6.799 E(IMPR)=8.883 E(VDW )=21.024 E(ELEC)=40.905 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=7.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6212.610 E(kin)=6648.460 temperature=377.528 | | Etotal =-12861.070 grad(E)=29.845 E(BOND)=2197.369 E(ANGL)=1807.296 | | E(DIHE)=2877.406 E(IMPR)=331.525 E(VDW )=617.801 E(ELEC)=-20798.825 | | E(HARM)=0.000 E(CDIH)=15.082 E(NCS )=0.000 E(NOE )=91.276 | | 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)=207.808 E(kin)=64.624 temperature=3.670 | | Etotal =164.261 grad(E)=0.319 E(BOND)=38.663 E(ANGL)=41.529 | | E(DIHE)=7.311 E(IMPR)=23.537 E(VDW )=27.806 E(ELEC)=89.460 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=10.251 | | 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 704990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6445.411 E(kin)=6599.397 temperature=374.742 | | Etotal =-13044.808 grad(E)=29.541 E(BOND)=2159.173 E(ANGL)=1784.294 | | E(DIHE)=2888.010 E(IMPR)=320.306 E(VDW )=685.571 E(ELEC)=-20972.133 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=76.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6414.547 E(kin)=6613.787 temperature=375.560 | | Etotal =-13028.334 grad(E)=29.643 E(BOND)=2187.455 E(ANGL)=1798.453 | | E(DIHE)=2879.399 E(IMPR)=315.089 E(VDW )=681.471 E(ELEC)=-20993.709 | | E(HARM)=0.000 E(CDIH)=12.964 E(NCS )=0.000 E(NOE )=90.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.964 E(kin)=32.424 temperature=1.841 | | Etotal =48.483 grad(E)=0.225 E(BOND)=41.269 E(ANGL)=28.179 | | E(DIHE)=7.089 E(IMPR)=14.064 E(VDW )=21.842 E(ELEC)=51.679 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=7.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6279.922 E(kin)=6636.902 temperature=376.872 | | Etotal =-12916.824 grad(E)=29.778 E(BOND)=2194.065 E(ANGL)=1804.348 | | E(DIHE)=2878.070 E(IMPR)=326.046 E(VDW )=639.024 E(ELEC)=-20863.787 | | E(HARM)=0.000 E(CDIH)=14.376 E(NCS )=0.000 E(NOE )=91.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.918 E(kin)=58.325 temperature=3.312 | | Etotal =158.078 grad(E)=0.306 E(BOND)=39.826 E(ANGL)=37.840 | | E(DIHE)=7.298 E(IMPR)=22.255 E(VDW )=39.691 E(ELEC)=121.102 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=9.488 | | 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 706448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6487.227 E(kin)=6683.072 temperature=379.494 | | Etotal =-13170.299 grad(E)=29.217 E(BOND)=2148.322 E(ANGL)=1759.891 | | E(DIHE)=2859.903 E(IMPR)=327.964 E(VDW )=775.724 E(ELEC)=-21140.295 | | E(HARM)=0.000 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=88.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6434.785 E(kin)=6610.687 temperature=375.384 | | Etotal =-13045.472 grad(E)=29.618 E(BOND)=2181.085 E(ANGL)=1811.386 | | E(DIHE)=2883.559 E(IMPR)=324.761 E(VDW )=695.080 E(ELEC)=-21046.039 | | E(HARM)=0.000 E(CDIH)=13.800 E(NCS )=0.000 E(NOE )=90.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.867 E(kin)=39.366 temperature=2.235 | | Etotal =49.880 grad(E)=0.231 E(BOND)=26.807 E(ANGL)=32.460 | | E(DIHE)=9.467 E(IMPR)=10.617 E(VDW )=57.941 E(ELEC)=51.842 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=8.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6318.638 E(kin)=6630.348 temperature=376.500 | | Etotal =-12948.986 grad(E)=29.738 E(BOND)=2190.820 E(ANGL)=1806.108 | | E(DIHE)=2879.442 E(IMPR)=325.725 E(VDW )=653.038 E(ELEC)=-20909.350 | | E(HARM)=0.000 E(CDIH)=14.232 E(NCS )=0.000 E(NOE )=90.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.934 E(kin)=55.386 temperature=3.145 | | Etotal =149.888 grad(E)=0.297 E(BOND)=37.428 E(ANGL)=36.696 | | E(DIHE)=8.247 E(IMPR)=19.999 E(VDW )=51.088 E(ELEC)=133.788 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=9.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.00331 0.03587 0.05109 ang. mom. [amu A/ps] : -39799.45795-191239.98782 147263.08905 kin. ener. [Kcal/mol] : 1.37958 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6889.295 E(kin)=6134.656 temperature=348.352 | | Etotal =-13023.950 grad(E)=29.177 E(BOND)=2112.897 E(ANGL)=1810.480 | | E(DIHE)=2859.903 E(IMPR)=459.149 E(VDW )=775.724 E(ELEC)=-21140.295 | | E(HARM)=0.000 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=88.821 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7306.196 E(kin)=6212.621 temperature=352.780 | | Etotal =-13518.817 grad(E)=28.755 E(BOND)=2096.080 E(ANGL)=1664.403 | | E(DIHE)=2891.810 E(IMPR)=334.641 E(VDW )=721.357 E(ELEC)=-21325.891 | | E(HARM)=0.000 E(CDIH)=11.313 E(NCS )=0.000 E(NOE )=87.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7161.201 E(kin)=6216.933 temperature=353.025 | | Etotal =-13378.135 grad(E)=29.038 E(BOND)=2129.022 E(ANGL)=1697.896 | | E(DIHE)=2880.045 E(IMPR)=353.948 E(VDW )=763.638 E(ELEC)=-21307.081 | | E(HARM)=0.000 E(CDIH)=12.269 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.713 E(kin)=54.664 temperature=3.104 | | Etotal =122.741 grad(E)=0.301 E(BOND)=29.543 E(ANGL)=41.924 | | E(DIHE)=8.921 E(IMPR)=25.955 E(VDW )=15.884 E(ELEC)=67.184 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=6.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7400.731 E(kin)=6147.771 temperature=349.097 | | Etotal =-13548.502 grad(E)=28.928 E(BOND)=2151.850 E(ANGL)=1670.554 | | E(DIHE)=2863.803 E(IMPR)=299.088 E(VDW )=720.121 E(ELEC)=-21351.313 | | E(HARM)=0.000 E(CDIH)=13.756 E(NCS )=0.000 E(NOE )=83.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7365.836 E(kin)=6174.075 temperature=350.591 | | Etotal =-13539.911 grad(E)=28.784 E(BOND)=2110.437 E(ANGL)=1666.782 | | E(DIHE)=2873.451 E(IMPR)=322.586 E(VDW )=732.535 E(ELEC)=-21349.169 | | E(HARM)=0.000 E(CDIH)=13.892 E(NCS )=0.000 E(NOE )=89.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.356 E(kin)=30.908 temperature=1.755 | | Etotal =36.315 grad(E)=0.150 E(BOND)=26.881 E(ANGL)=22.265 | | E(DIHE)=10.762 E(IMPR)=15.139 E(VDW )=18.524 E(ELEC)=35.109 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=8.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7263.519 E(kin)=6195.504 temperature=351.808 | | Etotal =-13459.023 grad(E)=28.911 E(BOND)=2119.730 E(ANGL)=1682.339 | | E(DIHE)=2876.748 E(IMPR)=338.267 E(VDW )=748.086 E(ELEC)=-21328.125 | | E(HARM)=0.000 E(CDIH)=13.081 E(NCS )=0.000 E(NOE )=90.851 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.005 E(kin)=49.305 temperature=2.800 | | Etotal =121.388 grad(E)=0.269 E(BOND)=29.733 E(ANGL)=36.996 | | E(DIHE)=10.420 E(IMPR)=26.407 E(VDW )=23.229 E(ELEC)=57.585 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=7.956 | | 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 708873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7561.995 E(kin)=6223.036 temperature=353.371 | | Etotal =-13785.030 grad(E)=28.728 E(BOND)=2083.290 E(ANGL)=1608.271 | | E(DIHE)=2874.171 E(IMPR)=316.460 E(VDW )=685.280 E(ELEC)=-21450.731 | | E(HARM)=0.000 E(CDIH)=18.097 E(NCS )=0.000 E(NOE )=80.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7438.174 E(kin)=6186.247 temperature=351.282 | | Etotal =-13624.422 grad(E)=28.714 E(BOND)=2103.356 E(ANGL)=1657.525 | | E(DIHE)=2869.580 E(IMPR)=325.301 E(VDW )=685.365 E(ELEC)=-21368.989 | | E(HARM)=0.000 E(CDIH)=17.171 E(NCS )=0.000 E(NOE )=86.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.055 E(kin)=41.919 temperature=2.380 | | Etotal =73.803 grad(E)=0.199 E(BOND)=33.260 E(ANGL)=31.788 | | E(DIHE)=6.720 E(IMPR)=8.042 E(VDW )=34.917 E(ELEC)=71.125 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=6.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7321.737 E(kin)=6192.419 temperature=351.632 | | Etotal =-13514.156 grad(E)=28.845 E(BOND)=2114.272 E(ANGL)=1674.068 | | E(DIHE)=2874.359 E(IMPR)=333.945 E(VDW )=727.179 E(ELEC)=-21341.747 | | E(HARM)=0.000 E(CDIH)=14.444 E(NCS )=0.000 E(NOE )=89.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.336 E(kin)=47.174 temperature=2.679 | | Etotal =133.110 grad(E)=0.265 E(BOND)=31.901 E(ANGL)=37.231 | | E(DIHE)=9.942 E(IMPR)=22.887 E(VDW )=40.501 E(ELEC)=65.330 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=7.865 | | 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 709862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7613.099 E(kin)=6122.704 temperature=347.674 | | Etotal =-13735.803 grad(E)=28.913 E(BOND)=2095.946 E(ANGL)=1627.538 | | E(DIHE)=2893.088 E(IMPR)=323.055 E(VDW )=783.086 E(ELEC)=-21563.491 | | E(HARM)=0.000 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=89.952 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7593.185 E(kin)=6167.634 temperature=350.225 | | Etotal =-13760.818 grad(E)=28.583 E(BOND)=2090.287 E(ANGL)=1655.553 | | E(DIHE)=2882.105 E(IMPR)=326.396 E(VDW )=749.170 E(ELEC)=-21571.358 | | E(HARM)=0.000 E(CDIH)=14.136 E(NCS )=0.000 E(NOE )=92.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.257 E(kin)=42.185 temperature=2.395 | | Etotal =45.879 grad(E)=0.179 E(BOND)=34.183 E(ANGL)=39.023 | | E(DIHE)=8.431 E(IMPR)=11.494 E(VDW )=41.415 E(ELEC)=70.675 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=6.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7389.599 E(kin)=6186.222 temperature=351.281 | | Etotal =-13575.821 grad(E)=28.780 E(BOND)=2108.276 E(ANGL)=1669.439 | | E(DIHE)=2876.295 E(IMPR)=332.058 E(VDW )=732.677 E(ELEC)=-21399.149 | | E(HARM)=0.000 E(CDIH)=14.367 E(NCS )=0.000 E(NOE )=90.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.309 E(kin)=47.214 temperature=2.681 | | Etotal =158.817 grad(E)=0.271 E(BOND)=34.106 E(ANGL)=38.530 | | E(DIHE)=10.157 E(IMPR)=20.894 E(VDW )=41.830 E(ELEC)=119.729 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=7.802 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.01249 -0.00455 0.01214 ang. mom. [amu A/ps] : 83141.07384-114034.52923 187157.09466 kin. ener. [Kcal/mol] : 0.11446 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7832.048 E(kin)=5761.512 temperature=327.164 | | Etotal =-13593.559 grad(E)=28.951 E(BOND)=2064.123 E(ANGL)=1672.381 | | E(DIHE)=2893.088 E(IMPR)=452.277 E(VDW )=783.086 E(ELEC)=-21563.491 | | E(HARM)=0.000 E(CDIH)=15.024 E(NCS )=0.000 E(NOE )=89.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 711997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8413.382 E(kin)=5812.548 temperature=330.062 | | Etotal =-14225.930 grad(E)=27.889 E(BOND)=1988.390 E(ANGL)=1523.469 | | E(DIHE)=2893.235 E(IMPR)=301.227 E(VDW )=791.827 E(ELEC)=-21818.163 | | E(HARM)=0.000 E(CDIH)=11.284 E(NCS )=0.000 E(NOE )=82.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8150.127 E(kin)=5795.718 temperature=329.106 | | Etotal =-13945.846 grad(E)=28.303 E(BOND)=2062.387 E(ANGL)=1592.180 | | E(DIHE)=2895.641 E(IMPR)=329.024 E(VDW )=830.015 E(ELEC)=-21754.639 | | E(HARM)=0.000 E(CDIH)=12.060 E(NCS )=0.000 E(NOE )=87.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.540 E(kin)=39.512 temperature=2.244 | | Etotal =159.660 grad(E)=0.271 E(BOND)=51.319 E(ANGL)=33.757 | | E(DIHE)=5.086 E(IMPR)=33.353 E(VDW )=18.098 E(ELEC)=94.856 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=2.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8483.931 E(kin)=5701.646 temperature=323.764 | | Etotal =-14185.578 grad(E)=28.123 E(BOND)=2025.544 E(ANGL)=1578.674 | | E(DIHE)=2875.691 E(IMPR)=313.962 E(VDW )=881.567 E(ELEC)=-21967.474 | | E(HARM)=0.000 E(CDIH)=10.636 E(NCS )=0.000 E(NOE )=95.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8485.109 E(kin)=5730.017 temperature=325.375 | | Etotal =-14215.126 grad(E)=27.878 E(BOND)=2020.728 E(ANGL)=1554.293 | | E(DIHE)=2875.207 E(IMPR)=321.481 E(VDW )=834.213 E(ELEC)=-21918.722 | | E(HARM)=0.000 E(CDIH)=13.414 E(NCS )=0.000 E(NOE )=84.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.989 E(kin)=37.242 temperature=2.115 | | Etotal =36.232 grad(E)=0.249 E(BOND)=41.975 E(ANGL)=21.113 | | E(DIHE)=4.438 E(IMPR)=9.104 E(VDW )=33.021 E(ELEC)=51.476 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=6.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8317.618 E(kin)=5762.868 temperature=327.241 | | Etotal =-14080.486 grad(E)=28.090 E(BOND)=2041.557 E(ANGL)=1573.237 | | E(DIHE)=2885.424 E(IMPR)=325.253 E(VDW )=832.114 E(ELEC)=-21836.680 | | E(HARM)=0.000 E(CDIH)=12.737 E(NCS )=0.000 E(NOE )=85.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.283 E(kin)=50.530 temperature=2.869 | | Etotal =177.567 grad(E)=0.336 E(BOND)=51.300 E(ANGL)=33.934 | | E(DIHE)=11.277 E(IMPR)=24.736 E(VDW )=26.709 E(ELEC)=112.047 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=5.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8619.948 E(kin)=5744.472 temperature=326.196 | | Etotal =-14364.419 grad(E)=27.916 E(BOND)=1972.708 E(ANGL)=1591.672 | | E(DIHE)=2885.078 E(IMPR)=284.331 E(VDW )=1026.126 E(ELEC)=-22224.269 | | E(HARM)=0.000 E(CDIH)=16.538 E(NCS )=0.000 E(NOE )=83.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8551.504 E(kin)=5741.395 temperature=326.021 | | Etotal =-14292.900 grad(E)=27.771 E(BOND)=2027.131 E(ANGL)=1545.616 | | E(DIHE)=2880.133 E(IMPR)=293.703 E(VDW )=947.173 E(ELEC)=-22084.746 | | E(HARM)=0.000 E(CDIH)=10.539 E(NCS )=0.000 E(NOE )=87.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.843 E(kin)=43.797 temperature=2.487 | | Etotal =52.878 grad(E)=0.217 E(BOND)=42.884 E(ANGL)=28.326 | | E(DIHE)=8.745 E(IMPR)=12.694 E(VDW )=50.429 E(ELEC)=93.113 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=6.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8395.580 E(kin)=5755.710 temperature=326.834 | | Etotal =-14151.291 grad(E)=27.984 E(BOND)=2036.749 E(ANGL)=1564.030 | | E(DIHE)=2883.661 E(IMPR)=314.736 E(VDW )=870.467 E(ELEC)=-21919.369 | | E(HARM)=0.000 E(CDIH)=12.004 E(NCS )=0.000 E(NOE )=86.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.574 E(kin)=49.437 temperature=2.807 | | Etotal =178.826 grad(E)=0.337 E(BOND)=49.129 E(ANGL)=34.708 | | E(DIHE)=10.793 E(IMPR)=26.131 E(VDW )=65.308 E(ELEC)=157.907 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=5.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 717486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8672.706 E(kin)=5742.092 temperature=326.061 | | Etotal =-14414.798 grad(E)=27.658 E(BOND)=1978.207 E(ANGL)=1525.732 | | E(DIHE)=2872.805 E(IMPR)=296.828 E(VDW )=839.886 E(ELEC)=-22018.892 | | E(HARM)=0.000 E(CDIH)=13.216 E(NCS )=0.000 E(NOE )=77.419 | | 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)=-8641.414 E(kin)=5729.595 temperature=325.351 | | Etotal =-14371.009 grad(E)=27.662 E(BOND)=2017.242 E(ANGL)=1548.537 | | E(DIHE)=2880.091 E(IMPR)=300.830 E(VDW )=923.482 E(ELEC)=-22139.668 | | E(HARM)=0.000 E(CDIH)=12.015 E(NCS )=0.000 E(NOE )=86.460 | | 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)=26.934 E(kin)=44.610 temperature=2.533 | | Etotal =52.393 grad(E)=0.323 E(BOND)=49.943 E(ANGL)=27.265 | | E(DIHE)=6.695 E(IMPR)=12.678 E(VDW )=75.542 E(ELEC)=85.188 | | E(HARM)=0.000 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8457.039 E(kin)=5749.182 temperature=326.464 | | Etotal =-14206.220 grad(E)=27.903 E(BOND)=2031.872 E(ANGL)=1560.157 | | E(DIHE)=2882.768 E(IMPR)=311.260 E(VDW )=883.721 E(ELEC)=-21974.444 | | E(HARM)=0.000 E(CDIH)=12.007 E(NCS )=0.000 E(NOE )=86.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.907 E(kin)=49.582 temperature=2.815 | | Etotal =183.636 grad(E)=0.362 E(BOND)=50.052 E(ANGL)=33.680 | | E(DIHE)=10.048 E(IMPR)=24.260 E(VDW )=71.781 E(ELEC)=172.090 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=5.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.01402 -0.02183 -0.00073 ang. mom. [amu A/ps] : 126802.79934 -28088.56037 135090.66331 kin. ener. [Kcal/mol] : 0.23782 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9052.641 E(kin)=5234.160 temperature=297.218 | | Etotal =-14286.801 grad(E)=27.736 E(BOND)=1946.292 E(ANGL)=1569.594 | | E(DIHE)=2872.805 E(IMPR)=412.879 E(VDW )=839.886 E(ELEC)=-22018.892 | | E(HARM)=0.000 E(CDIH)=13.216 E(NCS )=0.000 E(NOE )=77.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 719476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9469.962 E(kin)=5274.388 temperature=299.503 | | Etotal =-14744.349 grad(E)=27.169 E(BOND)=1873.506 E(ANGL)=1493.882 | | E(DIHE)=2889.638 E(IMPR)=294.067 E(VDW )=870.288 E(ELEC)=-22257.623 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=82.195 | | 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)=-9305.674 E(kin)=5335.202 temperature=302.956 | | Etotal =-14640.876 grad(E)=27.099 E(BOND)=1947.033 E(ANGL)=1500.622 | | E(DIHE)=2887.206 E(IMPR)=307.469 E(VDW )=876.014 E(ELEC)=-22254.366 | | E(HARM)=0.000 E(CDIH)=10.046 E(NCS )=0.000 E(NOE )=85.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.627 E(kin)=42.089 temperature=2.390 | | Etotal =131.522 grad(E)=0.312 E(BOND)=44.495 E(ANGL)=32.851 | | E(DIHE)=5.449 E(IMPR)=25.835 E(VDW )=35.764 E(ELEC)=107.162 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=7.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9574.018 E(kin)=5265.116 temperature=298.976 | | Etotal =-14839.134 grad(E)=26.744 E(BOND)=1835.947 E(ANGL)=1482.236 | | E(DIHE)=2869.610 E(IMPR)=303.009 E(VDW )=1028.843 E(ELEC)=-22462.180 | | E(HARM)=0.000 E(CDIH)=9.882 E(NCS )=0.000 E(NOE )=93.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9530.961 E(kin)=5294.925 temperature=300.669 | | Etotal =-14825.886 grad(E)=26.790 E(BOND)=1912.532 E(ANGL)=1450.976 | | E(DIHE)=2872.571 E(IMPR)=302.391 E(VDW )=932.792 E(ELEC)=-22399.089 | | E(HARM)=0.000 E(CDIH)=11.088 E(NCS )=0.000 E(NOE )=90.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.837 E(kin)=35.672 temperature=2.026 | | Etotal =44.693 grad(E)=0.189 E(BOND)=39.981 E(ANGL)=22.932 | | E(DIHE)=9.110 E(IMPR)=11.291 E(VDW )=39.664 E(ELEC)=72.813 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=5.594 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9418.318 E(kin)=5315.063 temperature=301.812 | | Etotal =-14733.381 grad(E)=26.945 E(BOND)=1929.782 E(ANGL)=1475.799 | | E(DIHE)=2879.889 E(IMPR)=304.930 E(VDW )=904.403 E(ELEC)=-22326.727 | | E(HARM)=0.000 E(CDIH)=10.567 E(NCS )=0.000 E(NOE )=87.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.593 E(kin)=43.904 temperature=2.493 | | Etotal =134.926 grad(E)=0.300 E(BOND)=45.681 E(ANGL)=37.666 | | E(DIHE)=10.483 E(IMPR)=20.097 E(VDW )=47.245 E(ELEC)=116.743 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=7.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 720746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9685.988 E(kin)=5308.105 temperature=301.417 | | Etotal =-14994.093 grad(E)=26.426 E(BOND)=1844.275 E(ANGL)=1424.849 | | E(DIHE)=2873.314 E(IMPR)=278.377 E(VDW )=1074.389 E(ELEC)=-22587.654 | | E(HARM)=0.000 E(CDIH)=7.492 E(NCS )=0.000 E(NOE )=90.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9621.068 E(kin)=5297.860 temperature=300.836 | | Etotal =-14918.928 grad(E)=26.710 E(BOND)=1913.391 E(ANGL)=1454.179 | | E(DIHE)=2866.702 E(IMPR)=280.788 E(VDW )=1036.857 E(ELEC)=-22565.269 | | E(HARM)=0.000 E(CDIH)=10.965 E(NCS )=0.000 E(NOE )=83.460 | | 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)=44.584 E(kin)=35.465 temperature=2.014 | | Etotal =56.169 grad(E)=0.152 E(BOND)=36.073 E(ANGL)=26.122 | | E(DIHE)=7.078 E(IMPR)=8.905 E(VDW )=28.422 E(ELEC)=33.692 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=6.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9485.901 E(kin)=5309.329 temperature=301.487 | | Etotal =-14795.230 grad(E)=26.866 E(BOND)=1924.319 E(ANGL)=1468.592 | | E(DIHE)=2875.493 E(IMPR)=296.882 E(VDW )=948.554 E(ELEC)=-22406.241 | | E(HARM)=0.000 E(CDIH)=10.700 E(NCS )=0.000 E(NOE )=86.471 | | 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)=160.407 E(kin)=42.072 temperature=2.389 | | Etotal =144.357 grad(E)=0.283 E(BOND)=43.412 E(ANGL)=35.737 | | E(DIHE)=11.340 E(IMPR)=20.621 E(VDW )=75.207 E(ELEC)=148.692 | | E(HARM)=0.000 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 723209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9731.908 E(kin)=5309.747 temperature=301.511 | | Etotal =-15041.655 grad(E)=26.574 E(BOND)=1867.630 E(ANGL)=1471.444 | | E(DIHE)=2867.662 E(IMPR)=292.738 E(VDW )=1028.930 E(ELEC)=-22664.010 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=88.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9717.201 E(kin)=5289.654 temperature=300.370 | | Etotal =-15006.855 grad(E)=26.623 E(BOND)=1907.887 E(ANGL)=1434.627 | | E(DIHE)=2882.150 E(IMPR)=283.372 E(VDW )=1038.917 E(ELEC)=-22652.278 | | E(HARM)=0.000 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=89.569 | | 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)=34.731 E(kin)=37.044 temperature=2.104 | | Etotal =46.925 grad(E)=0.114 E(BOND)=34.319 E(ANGL)=18.295 | | E(DIHE)=7.915 E(IMPR)=8.713 E(VDW )=29.325 E(ELEC)=28.095 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=4.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9543.726 E(kin)=5304.410 temperature=301.207 | | Etotal =-14848.136 grad(E)=26.806 E(BOND)=1920.211 E(ANGL)=1460.101 | | E(DIHE)=2877.157 E(IMPR)=293.505 E(VDW )=971.145 E(ELEC)=-22467.750 | | E(HARM)=0.000 E(CDIH)=10.250 E(NCS )=0.000 E(NOE )=87.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.135 E(kin)=41.752 temperature=2.371 | | Etotal =156.770 grad(E)=0.273 E(BOND)=41.935 E(ANGL)=35.466 | | E(DIHE)=10.974 E(IMPR)=19.290 E(VDW )=77.382 E(ELEC)=167.719 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=7.057 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.00364 0.02538 0.01105 ang. mom. [amu A/ps] : -72422.65302-229423.21350 -26986.16786 kin. ener. [Kcal/mol] : 0.27523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10118.395 E(kin)=4809.126 temperature=273.083 | | Etotal =-14927.521 grad(E)=26.803 E(BOND)=1839.995 E(ANGL)=1517.549 | | E(DIHE)=2867.662 E(IMPR)=388.402 E(VDW )=1028.930 E(ELEC)=-22664.010 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=88.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 724641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10534.194 E(kin)=4869.869 temperature=276.532 | | Etotal =-15404.063 grad(E)=25.678 E(BOND)=1803.790 E(ANGL)=1361.359 | | E(DIHE)=2870.973 E(IMPR)=282.615 E(VDW )=987.759 E(ELEC)=-22806.481 | | E(HARM)=0.000 E(CDIH)=8.331 E(NCS )=0.000 E(NOE )=87.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10369.168 E(kin)=4894.269 temperature=277.918 | | Etotal =-15263.437 grad(E)=26.029 E(BOND)=1831.023 E(ANGL)=1383.111 | | E(DIHE)=2882.884 E(IMPR)=294.382 E(VDW )=968.372 E(ELEC)=-22726.329 | | E(HARM)=0.000 E(CDIH)=9.264 E(NCS )=0.000 E(NOE )=93.856 | | 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)=129.216 E(kin)=45.456 temperature=2.581 | | Etotal =116.172 grad(E)=0.256 E(BOND)=45.823 E(ANGL)=33.386 | | E(DIHE)=8.640 E(IMPR)=15.891 E(VDW )=28.437 E(ELEC)=70.743 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=6.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 725434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10718.232 E(kin)=4834.932 temperature=274.548 | | Etotal =-15553.164 grad(E)=25.597 E(BOND)=1822.626 E(ANGL)=1343.380 | | E(DIHE)=2853.036 E(IMPR)=279.496 E(VDW )=1076.604 E(ELEC)=-23028.848 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=92.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10629.335 E(kin)=4864.517 temperature=276.228 | | Etotal =-15493.852 grad(E)=25.744 E(BOND)=1815.203 E(ANGL)=1336.549 | | E(DIHE)=2861.285 E(IMPR)=281.588 E(VDW )=1070.374 E(ELEC)=-22956.207 | | E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=87.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.913 E(kin)=30.124 temperature=1.711 | | Etotal =62.304 grad(E)=0.200 E(BOND)=32.261 E(ANGL)=22.713 | | E(DIHE)=5.837 E(IMPR)=7.396 E(VDW )=49.968 E(ELEC)=95.479 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=3.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10499.252 E(kin)=4879.393 temperature=277.073 | | Etotal =-15378.644 grad(E)=25.887 E(BOND)=1823.113 E(ANGL)=1359.830 | | E(DIHE)=2872.084 E(IMPR)=287.985 E(VDW )=1019.373 E(ELEC)=-22841.268 | | E(HARM)=0.000 E(CDIH)=9.794 E(NCS )=0.000 E(NOE )=90.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.155 E(kin)=41.330 temperature=2.347 | | Etotal =148.194 grad(E)=0.270 E(BOND)=40.408 E(ANGL)=36.841 | | E(DIHE)=13.076 E(IMPR)=13.948 E(VDW )=65.221 E(ELEC)=142.378 | | E(HARM)=0.000 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=6.211 | | 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 726513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10773.919 E(kin)=4845.196 temperature=275.131 | | Etotal =-15619.115 grad(E)=25.443 E(BOND)=1803.822 E(ANGL)=1338.960 | | E(DIHE)=2883.015 E(IMPR)=270.188 E(VDW )=1047.212 E(ELEC)=-23050.874 | | E(HARM)=0.000 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=78.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10768.245 E(kin)=4850.273 temperature=275.420 | | Etotal =-15618.518 grad(E)=25.513 E(BOND)=1794.656 E(ANGL)=1322.711 | | E(DIHE)=2859.860 E(IMPR)=283.103 E(VDW )=1072.300 E(ELEC)=-23047.815 | | E(HARM)=0.000 E(CDIH)=11.174 E(NCS )=0.000 E(NOE )=85.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.522 E(kin)=25.413 temperature=1.443 | | Etotal =23.999 grad(E)=0.115 E(BOND)=30.975 E(ANGL)=27.360 | | E(DIHE)=10.626 E(IMPR)=11.585 E(VDW )=28.365 E(ELEC)=45.111 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=4.469 | | 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)=-10588.916 E(kin)=4869.686 temperature=276.522 | | Etotal =-15458.602 grad(E)=25.762 E(BOND)=1813.627 E(ANGL)=1347.457 | | E(DIHE)=2868.010 E(IMPR)=286.358 E(VDW )=1037.015 E(ELEC)=-22910.117 | | E(HARM)=0.000 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=88.794 | | 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 150 steps ----------------------- | E(kin)+E(total)=184.890 E(kin)=39.274 temperature=2.230 | | Etotal =166.191 grad(E)=0.290 E(BOND)=39.854 E(ANGL)=38.217 | | E(DIHE)=13.596 E(IMPR)=13.406 E(VDW )=61.046 E(ELEC)=153.860 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=6.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 728016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10756.439 E(kin)=4856.025 temperature=275.746 | | Etotal =-15612.464 grad(E)=25.571 E(BOND)=1783.648 E(ANGL)=1313.057 | | E(DIHE)=2880.593 E(IMPR)=284.262 E(VDW )=1088.768 E(ELEC)=-23062.248 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=89.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10755.756 E(kin)=4841.854 temperature=274.942 | | Etotal =-15597.611 grad(E)=25.478 E(BOND)=1799.904 E(ANGL)=1349.557 | | E(DIHE)=2880.290 E(IMPR)=273.990 E(VDW )=1066.827 E(ELEC)=-23061.069 | | E(HARM)=0.000 E(CDIH)=9.839 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.125 E(kin)=24.798 temperature=1.408 | | Etotal =27.583 grad(E)=0.111 E(BOND)=30.797 E(ANGL)=25.356 | | E(DIHE)=6.692 E(IMPR)=16.595 E(VDW )=11.926 E(ELEC)=37.290 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=2.727 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10630.626 E(kin)=4862.728 temperature=276.127 | | Etotal =-15493.354 grad(E)=25.691 E(BOND)=1810.196 E(ANGL)=1347.982 | | E(DIHE)=2871.080 E(IMPR)=283.266 E(VDW )=1044.468 E(ELEC)=-22947.855 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=87.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.872 E(kin)=38.155 temperature=2.167 | | Etotal =156.614 grad(E)=0.285 E(BOND)=38.258 E(ANGL)=35.454 | | E(DIHE)=13.345 E(IMPR)=15.242 E(VDW )=54.746 E(ELEC)=149.582 | | E(HARM)=0.000 E(CDIH)=2.718 E(NCS )=0.000 E(NOE )=6.034 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.00222 -0.00376 0.01396 ang. mom. [amu A/ps] : -4823.54581 243148.76037-285032.26616 kin. ener. [Kcal/mol] : 0.07558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11138.706 E(kin)=4375.805 temperature=248.477 | | Etotal =-15514.512 grad(E)=25.920 E(BOND)=1755.905 E(ANGL)=1352.142 | | E(DIHE)=2880.593 E(IMPR)=370.873 E(VDW )=1088.768 E(ELEC)=-23062.248 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=89.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11608.752 E(kin)=4399.634 temperature=249.830 | | Etotal =-16008.386 grad(E)=24.980 E(BOND)=1698.521 E(ANGL)=1229.856 | | E(DIHE)=2882.227 E(IMPR)=264.397 E(VDW )=1030.409 E(ELEC)=-23204.022 | | E(HARM)=0.000 E(CDIH)=9.453 E(NCS )=0.000 E(NOE )=80.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11433.730 E(kin)=4460.558 temperature=253.290 | | Etotal =-15894.288 grad(E)=25.010 E(BOND)=1723.096 E(ANGL)=1263.809 | | E(DIHE)=2876.297 E(IMPR)=264.236 E(VDW )=1042.408 E(ELEC)=-23159.367 | | E(HARM)=0.000 E(CDIH)=10.860 E(NCS )=0.000 E(NOE )=84.374 | | 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)=150.449 E(kin)=39.562 temperature=2.246 | | Etotal =128.227 grad(E)=0.285 E(BOND)=26.990 E(ANGL)=29.505 | | E(DIHE)=4.780 E(IMPR)=23.170 E(VDW )=16.738 E(ELEC)=79.791 | | E(HARM)=0.000 E(CDIH)=2.661 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 729963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11770.465 E(kin)=4392.320 temperature=249.415 | | Etotal =-16162.785 grad(E)=24.576 E(BOND)=1690.531 E(ANGL)=1179.113 | | E(DIHE)=2869.920 E(IMPR)=239.364 E(VDW )=1121.064 E(ELEC)=-23371.551 | | E(HARM)=0.000 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=99.377 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11660.607 E(kin)=4421.611 temperature=251.078 | | Etotal =-16082.218 grad(E)=24.691 E(BOND)=1692.953 E(ANGL)=1218.044 | | E(DIHE)=2870.304 E(IMPR)=258.967 E(VDW )=1062.365 E(ELEC)=-23279.473 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=83.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.151 E(kin)=36.515 temperature=2.074 | | Etotal =78.127 grad(E)=0.311 E(BOND)=25.430 E(ANGL)=24.225 | | E(DIHE)=5.292 E(IMPR)=9.531 E(VDW )=32.071 E(ELEC)=80.704 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=4.953 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11547.168 E(kin)=4441.085 temperature=252.184 | | Etotal =-15988.253 grad(E)=24.851 E(BOND)=1708.024 E(ANGL)=1240.926 | | E(DIHE)=2873.301 E(IMPR)=261.601 E(VDW )=1052.386 E(ELEC)=-23219.420 | | E(HARM)=0.000 E(CDIH)=10.913 E(NCS )=0.000 E(NOE )=84.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.608 E(kin)=42.761 temperature=2.428 | | Etotal =141.783 grad(E)=0.338 E(BOND)=30.245 E(ANGL)=35.388 | | E(DIHE)=5.866 E(IMPR)=17.910 E(VDW )=27.458 E(ELEC)=100.231 | | E(HARM)=0.000 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 730955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11694.005 E(kin)=4411.920 temperature=250.528 | | Etotal =-16105.925 grad(E)=24.526 E(BOND)=1673.518 E(ANGL)=1210.452 | | E(DIHE)=2873.772 E(IMPR)=271.979 E(VDW )=1112.811 E(ELEC)=-23349.578 | | E(HARM)=0.000 E(CDIH)=12.136 E(NCS )=0.000 E(NOE )=88.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11732.689 E(kin)=4393.682 temperature=249.492 | | Etotal =-16126.371 grad(E)=24.562 E(BOND)=1689.743 E(ANGL)=1210.047 | | E(DIHE)=2867.045 E(IMPR)=257.829 E(VDW )=1139.184 E(ELEC)=-23388.945 | | E(HARM)=0.000 E(CDIH)=9.528 E(NCS )=0.000 E(NOE )=89.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.002 E(kin)=18.522 temperature=1.052 | | Etotal =26.634 grad(E)=0.102 E(BOND)=17.631 E(ANGL)=20.136 | | E(DIHE)=6.896 E(IMPR)=9.745 E(VDW )=13.408 E(ELEC)=23.409 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=4.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11609.008 E(kin)=4425.284 temperature=251.287 | | Etotal =-16034.292 grad(E)=24.754 E(BOND)=1701.931 E(ANGL)=1230.633 | | E(DIHE)=2871.215 E(IMPR)=260.344 E(VDW )=1081.319 E(ELEC)=-23275.928 | | E(HARM)=0.000 E(CDIH)=10.451 E(NCS )=0.000 E(NOE )=85.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.767 E(kin)=42.809 temperature=2.431 | | Etotal =133.706 grad(E)=0.314 E(BOND)=28.066 E(ANGL)=34.379 | | E(DIHE)=6.891 E(IMPR)=15.769 E(VDW )=47.294 E(ELEC)=115.180 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=5.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11825.529 E(kin)=4410.395 temperature=250.441 | | Etotal =-16235.924 grad(E)=24.393 E(BOND)=1676.461 E(ANGL)=1232.656 | | E(DIHE)=2854.887 E(IMPR)=237.339 E(VDW )=1207.932 E(ELEC)=-23535.280 | | E(HARM)=0.000 E(CDIH)=10.724 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11772.541 E(kin)=4418.557 temperature=250.905 | | Etotal =-16191.098 grad(E)=24.509 E(BOND)=1695.299 E(ANGL)=1219.721 | | E(DIHE)=2868.566 E(IMPR)=261.570 E(VDW )=1192.437 E(ELEC)=-23522.435 | | E(HARM)=0.000 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=84.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.868 E(kin)=31.706 temperature=1.800 | | Etotal =48.871 grad(E)=0.124 E(BOND)=22.721 E(ANGL)=17.094 | | E(DIHE)=7.435 E(IMPR)=10.642 E(VDW )=62.114 E(ELEC)=90.462 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=6.534 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11649.892 E(kin)=4423.602 temperature=251.191 | | Etotal =-16073.494 grad(E)=24.693 E(BOND)=1700.273 E(ANGL)=1227.905 | | E(DIHE)=2870.553 E(IMPR)=260.650 E(VDW )=1109.099 E(ELEC)=-23337.555 | | E(HARM)=0.000 E(CDIH)=10.092 E(NCS )=0.000 E(NOE )=85.490 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.350 E(kin)=40.426 temperature=2.296 | | Etotal =136.438 grad(E)=0.298 E(BOND)=26.983 E(ANGL)=31.334 | | E(DIHE)=7.124 E(IMPR)=14.666 E(VDW )=70.407 E(ELEC)=152.936 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.02360 0.00645 -0.00795 ang. mom. [amu A/ps] : -25410.53940-190425.64184-103947.27539 kin. ener. [Kcal/mol] : 0.23359 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12151.212 E(kin)=3994.320 temperature=226.815 | | Etotal =-16145.532 grad(E)=24.852 E(BOND)=1651.991 E(ANGL)=1272.435 | | E(DIHE)=2854.887 E(IMPR)=312.422 E(VDW )=1207.932 E(ELEC)=-23535.280 | | E(HARM)=0.000 E(CDIH)=10.724 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 | ------------------------------------------------------------------------------- NBONDS: found 734813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12697.228 E(kin)=3937.426 temperature=223.584 | | Etotal =-16634.654 grad(E)=23.961 E(BOND)=1612.820 E(ANGL)=1131.119 | | E(DIHE)=2862.008 E(IMPR)=245.913 E(VDW )=1128.530 E(ELEC)=-23710.962 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=88.298 | | 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)=-12482.931 E(kin)=4028.420 temperature=228.751 | | Etotal =-16511.351 grad(E)=23.950 E(BOND)=1607.909 E(ANGL)=1155.705 | | E(DIHE)=2857.805 E(IMPR)=253.011 E(VDW )=1141.048 E(ELEC)=-23621.311 | | E(HARM)=0.000 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=87.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.922 E(kin)=37.380 temperature=2.123 | | Etotal =135.998 grad(E)=0.346 E(BOND)=25.330 E(ANGL)=42.227 | | E(DIHE)=5.218 E(IMPR)=14.146 E(VDW )=25.372 E(ELEC)=62.661 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=3.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12781.048 E(kin)=3997.367 temperature=226.988 | | Etotal =-16778.415 grad(E)=23.428 E(BOND)=1573.340 E(ANGL)=1096.025 | | E(DIHE)=2854.924 E(IMPR)=230.915 E(VDW )=1234.837 E(ELEC)=-23870.624 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=95.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12740.862 E(kin)=3973.411 temperature=225.628 | | Etotal =-16714.273 grad(E)=23.576 E(BOND)=1589.031 E(ANGL)=1126.156 | | E(DIHE)=2866.796 E(IMPR)=238.945 E(VDW )=1218.647 E(ELEC)=-23851.507 | | E(HARM)=0.000 E(CDIH)=8.995 E(NCS )=0.000 E(NOE )=88.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.294 E(kin)=25.854 temperature=1.468 | | Etotal =34.295 grad(E)=0.267 E(BOND)=25.415 E(ANGL)=21.101 | | E(DIHE)=6.295 E(IMPR)=6.925 E(VDW )=42.405 E(ELEC)=65.070 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=6.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12611.897 E(kin)=4000.915 temperature=227.189 | | Etotal =-16612.812 grad(E)=23.763 E(BOND)=1598.470 E(ANGL)=1140.931 | | E(DIHE)=2862.301 E(IMPR)=245.978 E(VDW )=1179.847 E(ELEC)=-23736.409 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=87.842 | | 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 100 steps ----------------------- | E(kin)+E(total)=172.181 E(kin)=42.301 temperature=2.402 | | Etotal =141.881 grad(E)=0.362 E(BOND)=27.071 E(ANGL)=36.503 | | E(DIHE)=7.324 E(IMPR)=13.172 E(VDW )=52.215 E(ELEC)=131.635 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=5.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12768.751 E(kin)=4004.554 temperature=227.396 | | Etotal =-16773.305 grad(E)=23.057 E(BOND)=1568.011 E(ANGL)=1076.307 | | E(DIHE)=2865.401 E(IMPR)=242.055 E(VDW )=1229.254 E(ELEC)=-23845.536 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=85.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12792.699 E(kin)=3959.924 temperature=224.862 | | Etotal =-16752.624 grad(E)=23.521 E(BOND)=1586.041 E(ANGL)=1114.432 | | E(DIHE)=2862.281 E(IMPR)=239.450 E(VDW )=1236.950 E(ELEC)=-23885.440 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=84.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.234 E(kin)=27.534 temperature=1.563 | | Etotal =33.112 grad(E)=0.324 E(BOND)=28.166 E(ANGL)=21.166 | | E(DIHE)=5.386 E(IMPR)=7.404 E(VDW )=10.151 E(ELEC)=22.532 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=5.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12672.164 E(kin)=3987.252 temperature=226.413 | | Etotal =-16659.416 grad(E)=23.682 E(BOND)=1594.327 E(ANGL)=1132.098 | | E(DIHE)=2862.294 E(IMPR)=243.802 E(VDW )=1198.882 E(ELEC)=-23786.086 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=86.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.609 E(kin)=42.650 temperature=2.422 | | Etotal =134.645 grad(E)=0.368 E(BOND)=28.060 E(ANGL)=34.550 | | E(DIHE)=6.740 E(IMPR)=11.975 E(VDW )=50.760 E(ELEC)=129.061 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=5.654 | | 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 737912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12809.792 E(kin)=3979.406 temperature=225.968 | | Etotal =-16789.198 grad(E)=23.521 E(BOND)=1530.962 E(ANGL)=1094.059 | | E(DIHE)=2875.252 E(IMPR)=259.642 E(VDW )=1198.459 E(ELEC)=-23856.866 | | E(HARM)=0.000 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=98.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12818.243 E(kin)=3967.928 temperature=225.316 | | Etotal =-16786.171 grad(E)=23.471 E(BOND)=1583.598 E(ANGL)=1118.244 | | E(DIHE)=2869.937 E(IMPR)=240.276 E(VDW )=1221.126 E(ELEC)=-23915.599 | | E(HARM)=0.000 E(CDIH)=9.590 E(NCS )=0.000 E(NOE )=86.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.818 E(kin)=26.405 temperature=1.499 | | Etotal =33.122 grad(E)=0.235 E(BOND)=28.752 E(ANGL)=20.347 | | E(DIHE)=4.922 E(IMPR)=13.562 E(VDW )=23.130 E(ELEC)=38.899 | | E(HARM)=0.000 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=7.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12708.684 E(kin)=3982.421 temperature=226.139 | | Etotal =-16691.105 grad(E)=23.630 E(BOND)=1591.645 E(ANGL)=1128.634 | | E(DIHE)=2864.205 E(IMPR)=242.921 E(VDW )=1204.443 E(ELEC)=-23818.464 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=86.790 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.578 E(kin)=40.107 temperature=2.277 | | Etotal =129.938 grad(E)=0.351 E(BOND)=28.614 E(ANGL)=32.167 | | E(DIHE)=7.147 E(IMPR)=12.484 E(VDW )=46.464 E(ELEC)=126.554 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=6.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.00243 -0.00532 -0.02335 ang. mom. [amu A/ps] : 96419.13378 64898.02567 182221.89571 kin. ener. [Kcal/mol] : 0.20459 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13242.702 E(kin)=3509.959 temperature=199.311 | | Etotal =-16752.661 grad(E)=23.683 E(BOND)=1509.047 E(ANGL)=1131.166 | | E(DIHE)=2875.252 E(IMPR)=280.987 E(VDW )=1198.459 E(ELEC)=-23856.866 | | E(HARM)=0.000 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=98.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13733.929 E(kin)=3535.510 temperature=200.762 | | Etotal =-17269.438 grad(E)=22.434 E(BOND)=1465.115 E(ANGL)=1009.686 | | E(DIHE)=2850.575 E(IMPR)=227.087 E(VDW )=1262.813 E(ELEC)=-24178.739 | | E(HARM)=0.000 E(CDIH)=9.357 E(NCS )=0.000 E(NOE )=84.667 | | 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)=-13529.503 E(kin)=3582.504 temperature=203.430 | | Etotal =-17112.007 grad(E)=22.694 E(BOND)=1522.643 E(ANGL)=1047.373 | | E(DIHE)=2863.149 E(IMPR)=237.014 E(VDW )=1187.583 E(ELEC)=-24065.126 | | E(HARM)=0.000 E(CDIH)=8.605 E(NCS )=0.000 E(NOE )=86.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.010 E(kin)=33.787 temperature=1.919 | | Etotal =141.034 grad(E)=0.353 E(BOND)=38.917 E(ANGL)=34.052 | | E(DIHE)=5.270 E(IMPR)=13.640 E(VDW )=37.364 E(ELEC)=108.914 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13817.638 E(kin)=3546.341 temperature=201.377 | | Etotal =-17363.978 grad(E)=22.416 E(BOND)=1491.718 E(ANGL)=1003.199 | | E(DIHE)=2857.353 E(IMPR)=217.811 E(VDW )=1335.384 E(ELEC)=-24355.837 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=81.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13777.585 E(kin)=3532.919 temperature=200.614 | | Etotal =-17310.504 grad(E)=22.304 E(BOND)=1496.824 E(ANGL)=992.589 | | E(DIHE)=2855.760 E(IMPR)=231.920 E(VDW )=1285.440 E(ELEC)=-24268.722 | | E(HARM)=0.000 E(CDIH)=9.325 E(NCS )=0.000 E(NOE )=86.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.988 E(kin)=23.835 temperature=1.353 | | Etotal =39.094 grad(E)=0.220 E(BOND)=31.417 E(ANGL)=19.552 | | E(DIHE)=3.093 E(IMPR)=9.010 E(VDW )=24.169 E(ELEC)=47.860 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=4.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13653.544 E(kin)=3557.711 temperature=202.022 | | Etotal =-17211.255 grad(E)=22.499 E(BOND)=1509.734 E(ANGL)=1019.981 | | E(DIHE)=2859.454 E(IMPR)=234.467 E(VDW )=1236.512 E(ELEC)=-24166.924 | | E(HARM)=0.000 E(CDIH)=8.965 E(NCS )=0.000 E(NOE )=86.556 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.348 E(kin)=38.335 temperature=2.177 | | Etotal =143.387 grad(E)=0.353 E(BOND)=37.649 E(ANGL)=39.003 | | E(DIHE)=5.685 E(IMPR)=11.836 E(VDW )=58.173 E(ELEC)=132.058 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=4.816 | | 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 743688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13906.564 E(kin)=3524.536 temperature=200.138 | | Etotal =-17431.100 grad(E)=22.057 E(BOND)=1521.551 E(ANGL)=967.423 | | E(DIHE)=2858.435 E(IMPR)=206.906 E(VDW )=1394.385 E(ELEC)=-24473.963 | | E(HARM)=0.000 E(CDIH)=6.774 E(NCS )=0.000 E(NOE )=87.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13894.332 E(kin)=3532.237 temperature=200.576 | | Etotal =-17426.569 grad(E)=22.073 E(BOND)=1491.975 E(ANGL)=989.270 | | E(DIHE)=2858.692 E(IMPR)=214.647 E(VDW )=1354.817 E(ELEC)=-24428.604 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=85.314 | | 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)=26.142 E(kin)=29.241 temperature=1.660 | | Etotal =29.349 grad(E)=0.202 E(BOND)=34.397 E(ANGL)=18.792 | | E(DIHE)=3.969 E(IMPR)=8.769 E(VDW )=13.608 E(ELEC)=31.709 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=5.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13733.807 E(kin)=3549.220 temperature=201.540 | | Etotal =-17283.027 grad(E)=22.357 E(BOND)=1503.814 E(ANGL)=1009.744 | | E(DIHE)=2859.200 E(IMPR)=227.860 E(VDW )=1275.947 E(ELEC)=-24254.151 | | E(HARM)=0.000 E(CDIH)=8.417 E(NCS )=0.000 E(NOE )=86.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.276 E(kin)=37.536 temperature=2.131 | | Etotal =155.871 grad(E)=0.370 E(BOND)=37.542 E(ANGL)=36.626 | | E(DIHE)=5.189 E(IMPR)=14.364 E(VDW )=73.675 E(ELEC)=164.859 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=5.215 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13963.700 E(kin)=3506.660 temperature=199.123 | | Etotal =-17470.361 grad(E)=22.026 E(BOND)=1517.421 E(ANGL)=1011.535 | | E(DIHE)=2850.115 E(IMPR)=242.858 E(VDW )=1395.649 E(ELEC)=-24571.375 | | E(HARM)=0.000 E(CDIH)=7.768 E(NCS )=0.000 E(NOE )=75.669 | | 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)=-13940.014 E(kin)=3528.544 temperature=200.366 | | Etotal =-17468.558 grad(E)=22.000 E(BOND)=1486.299 E(ANGL)=983.493 | | E(DIHE)=2848.661 E(IMPR)=220.657 E(VDW )=1385.769 E(ELEC)=-24485.085 | | E(HARM)=0.000 E(CDIH)=7.522 E(NCS )=0.000 E(NOE )=84.125 | | 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)=17.853 E(kin)=17.875 temperature=1.015 | | Etotal =23.155 grad(E)=0.141 E(BOND)=22.174 E(ANGL)=22.006 | | E(DIHE)=7.041 E(IMPR)=8.880 E(VDW )=17.014 E(ELEC)=34.780 | | E(HARM)=0.000 E(CDIH)=1.916 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 200 steps ----------------------------- | E(kin)+E(total)=-13785.358 E(kin)=3544.051 temperature=201.247 | | Etotal =-17329.409 grad(E)=22.268 E(BOND)=1499.435 E(ANGL)=1003.181 | | E(DIHE)=2856.565 E(IMPR)=226.060 E(VDW )=1303.402 E(ELEC)=-24311.884 | | E(HARM)=0.000 E(CDIH)=8.193 E(NCS )=0.000 E(NOE )=85.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.575 E(kin)=34.881 temperature=1.981 | | Etotal =157.512 grad(E)=0.363 E(BOND)=35.178 E(ANGL)=35.445 | | E(DIHE)=7.308 E(IMPR)=13.572 E(VDW )=80.030 E(ELEC)=175.173 | | E(HARM)=0.000 E(CDIH)=2.131 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.00482 -0.01338 0.00983 ang. mom. [amu A/ps] : 135045.10835 15025.53955 14834.46795 kin. ener. [Kcal/mol] : 0.10551 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14372.520 E(kin)=3073.815 temperature=174.545 | | Etotal =-17446.334 grad(E)=22.125 E(BOND)=1496.417 E(ANGL)=1046.585 | | E(DIHE)=2850.115 E(IMPR)=252.838 E(VDW )=1395.649 E(ELEC)=-24571.375 | | E(HARM)=0.000 E(CDIH)=7.768 E(NCS )=0.000 E(NOE )=75.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14810.153 E(kin)=3124.321 temperature=177.413 | | Etotal =-17934.474 grad(E)=20.728 E(BOND)=1425.790 E(ANGL)=872.292 | | E(DIHE)=2857.010 E(IMPR)=204.520 E(VDW )=1426.068 E(ELEC)=-24815.266 | | E(HARM)=0.000 E(CDIH)=10.222 E(NCS )=0.000 E(NOE )=84.890 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14653.482 E(kin)=3135.504 temperature=178.048 | | Etotal =-17788.986 grad(E)=21.143 E(BOND)=1424.013 E(ANGL)=921.038 | | E(DIHE)=2855.697 E(IMPR)=213.007 E(VDW )=1339.311 E(ELEC)=-24631.796 | | E(HARM)=0.000 E(CDIH)=7.587 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.587 E(kin)=36.465 temperature=2.071 | | Etotal =109.981 grad(E)=0.285 E(BOND)=32.953 E(ANGL)=34.693 | | E(DIHE)=4.723 E(IMPR)=10.404 E(VDW )=41.310 E(ELEC)=80.830 | | E(HARM)=0.000 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=2.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14892.040 E(kin)=3084.662 temperature=175.161 | | Etotal =-17976.703 grad(E)=20.733 E(BOND)=1437.694 E(ANGL)=885.453 | | E(DIHE)=2864.141 E(IMPR)=205.861 E(VDW )=1411.380 E(ELEC)=-24874.221 | | E(HARM)=0.000 E(CDIH)=7.238 E(NCS )=0.000 E(NOE )=85.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14882.540 E(kin)=3091.123 temperature=175.527 | | Etotal =-17973.663 grad(E)=20.781 E(BOND)=1403.535 E(ANGL)=889.060 | | E(DIHE)=2854.127 E(IMPR)=208.405 E(VDW )=1426.241 E(ELEC)=-24847.725 | | E(HARM)=0.000 E(CDIH)=8.211 E(NCS )=0.000 E(NOE )=84.483 | | 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)=27.751 E(kin)=22.124 temperature=1.256 | | Etotal =24.776 grad(E)=0.185 E(BOND)=29.235 E(ANGL)=18.873 | | E(DIHE)=2.328 E(IMPR)=8.650 E(VDW )=6.485 E(ELEC)=29.010 | | E(HARM)=0.000 E(CDIH)=1.358 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)=-14768.011 E(kin)=3113.314 temperature=176.787 | | Etotal =-17881.324 grad(E)=20.962 E(BOND)=1413.774 E(ANGL)=905.049 | | E(DIHE)=2854.912 E(IMPR)=210.706 E(VDW )=1382.776 E(ELEC)=-24739.760 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=83.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.196 E(kin)=37.443 temperature=2.126 | | Etotal =121.989 grad(E)=0.301 E(BOND)=32.789 E(ANGL)=32.180 | | E(DIHE)=3.805 E(IMPR)=9.840 E(VDW )=52.569 E(ELEC)=123.870 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14926.962 E(kin)=3096.400 temperature=175.827 | | Etotal =-18023.361 grad(E)=20.702 E(BOND)=1377.339 E(ANGL)=901.773 | | E(DIHE)=2857.298 E(IMPR)=205.035 E(VDW )=1431.031 E(ELEC)=-24884.197 | | E(HARM)=0.000 E(CDIH)=5.860 E(NCS )=0.000 E(NOE )=82.500 | | 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)=-14906.981 E(kin)=3086.620 temperature=175.272 | | Etotal =-17993.600 grad(E)=20.762 E(BOND)=1398.577 E(ANGL)=897.077 | | E(DIHE)=2860.121 E(IMPR)=203.182 E(VDW )=1419.308 E(ELEC)=-24862.532 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=84.059 | | 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)=12.796 E(kin)=19.754 temperature=1.122 | | Etotal =23.232 grad(E)=0.179 E(BOND)=24.190 E(ANGL)=16.859 | | E(DIHE)=3.619 E(IMPR)=6.626 E(VDW )=15.989 E(ELEC)=30.551 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14814.334 E(kin)=3104.416 temperature=176.282 | | Etotal =-17918.750 grad(E)=20.895 E(BOND)=1408.708 E(ANGL)=902.392 | | E(DIHE)=2856.648 E(IMPR)=208.198 E(VDW )=1394.954 E(ELEC)=-24780.684 | | E(HARM)=0.000 E(CDIH)=7.468 E(NCS )=0.000 E(NOE )=83.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.232 E(kin)=34.973 temperature=1.986 | | Etotal =113.587 grad(E)=0.283 E(BOND)=31.034 E(ANGL)=28.271 | | E(DIHE)=4.478 E(IMPR)=9.579 E(VDW )=47.160 E(ELEC)=117.856 | | E(HARM)=0.000 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752471 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14968.988 E(kin)=3063.182 temperature=173.941 | | Etotal =-18032.169 grad(E)=20.824 E(BOND)=1434.902 E(ANGL)=890.762 | | E(DIHE)=2858.375 E(IMPR)=215.523 E(VDW )=1396.619 E(ELEC)=-24914.598 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=81.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14944.524 E(kin)=3086.772 temperature=175.280 | | Etotal =-18031.297 grad(E)=20.690 E(BOND)=1403.212 E(ANGL)=890.947 | | E(DIHE)=2860.160 E(IMPR)=203.335 E(VDW )=1433.838 E(ELEC)=-24911.941 | | E(HARM)=0.000 E(CDIH)=7.922 E(NCS )=0.000 E(NOE )=81.230 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.801 E(kin)=16.387 temperature=0.931 | | Etotal =19.222 grad(E)=0.127 E(BOND)=22.500 E(ANGL)=12.442 | | E(DIHE)=4.263 E(IMPR)=8.340 E(VDW )=13.751 E(ELEC)=28.222 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=2.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14846.882 E(kin)=3100.005 temperature=176.032 | | Etotal =-17946.886 grad(E)=20.844 E(BOND)=1407.334 E(ANGL)=899.531 | | E(DIHE)=2857.526 E(IMPR)=206.982 E(VDW )=1404.675 E(ELEC)=-24813.499 | | E(HARM)=0.000 E(CDIH)=7.582 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.196 E(kin)=32.293 temperature=1.834 | | Etotal =110.199 grad(E)=0.268 E(BOND)=29.233 E(ANGL)=25.742 | | E(DIHE)=4.679 E(IMPR)=9.521 E(VDW )=44.708 E(ELEC)=117.673 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=3.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00623 0.00207 -0.03317 ang. mom. [amu A/ps] : -7128.90241 -43852.87561 -13323.95121 kin. ener. [Kcal/mol] : 0.40355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15338.522 E(kin)=2662.636 temperature=151.196 | | Etotal =-18001.158 grad(E)=20.971 E(BOND)=1424.103 E(ANGL)=922.242 | | E(DIHE)=2858.375 E(IMPR)=225.853 E(VDW )=1396.619 E(ELEC)=-24914.598 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=81.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15797.650 E(kin)=2664.687 temperature=151.313 | | Etotal =-18462.337 grad(E)=19.617 E(BOND)=1337.252 E(ANGL)=788.399 | | E(DIHE)=2855.416 E(IMPR)=197.602 E(VDW )=1397.292 E(ELEC)=-25126.612 | | E(HARM)=0.000 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=80.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15637.109 E(kin)=2697.361 temperature=153.168 | | Etotal =-18334.470 grad(E)=19.831 E(BOND)=1330.923 E(ANGL)=829.639 | | E(DIHE)=2855.490 E(IMPR)=197.424 E(VDW )=1392.048 E(ELEC)=-25028.027 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=80.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.460 E(kin)=34.830 temperature=1.978 | | Etotal =111.338 grad(E)=0.279 E(BOND)=32.088 E(ANGL)=28.491 | | E(DIHE)=3.573 E(IMPR)=10.403 E(VDW )=7.006 E(ELEC)=70.164 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=2.633 | | 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 753877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15912.085 E(kin)=2645.493 temperature=150.223 | | Etotal =-18557.578 grad(E)=19.318 E(BOND)=1351.724 E(ANGL)=792.607 | | E(DIHE)=2860.246 E(IMPR)=186.880 E(VDW )=1509.886 E(ELEC)=-25348.940 | | E(HARM)=0.000 E(CDIH)=9.358 E(NCS )=0.000 E(NOE )=80.660 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15867.808 E(kin)=2654.626 temperature=150.741 | | Etotal =-18522.435 grad(E)=19.463 E(BOND)=1311.035 E(ANGL)=799.572 | | E(DIHE)=2859.546 E(IMPR)=185.587 E(VDW )=1447.969 E(ELEC)=-25215.313 | | E(HARM)=0.000 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=81.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.787 E(kin)=15.988 temperature=0.908 | | Etotal =32.392 grad(E)=0.150 E(BOND)=32.601 E(ANGL)=14.273 | | E(DIHE)=3.856 E(IMPR)=4.445 E(VDW )=40.371 E(ELEC)=73.680 | | E(HARM)=0.000 E(CDIH)=1.332 E(NCS )=0.000 E(NOE )=2.318 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15752.459 E(kin)=2675.994 temperature=151.955 | | Etotal =-18428.452 grad(E)=19.647 E(BOND)=1320.979 E(ANGL)=814.605 | | E(DIHE)=2857.518 E(IMPR)=191.505 E(VDW )=1420.008 E(ELEC)=-25121.670 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=81.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.173 E(kin)=34.510 temperature=1.960 | | Etotal =124.721 grad(E)=0.290 E(BOND)=33.840 E(ANGL)=27.087 | | E(DIHE)=4.234 E(IMPR)=9.951 E(VDW )=40.265 E(ELEC)=118.088 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15966.475 E(kin)=2656.488 temperature=150.847 | | Etotal =-18622.963 grad(E)=19.311 E(BOND)=1295.570 E(ANGL)=785.691 | | E(DIHE)=2855.429 E(IMPR)=185.521 E(VDW )=1513.463 E(ELEC)=-25344.123 | | E(HARM)=0.000 E(CDIH)=7.017 E(NCS )=0.000 E(NOE )=78.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15929.004 E(kin)=2649.091 temperature=150.427 | | Etotal =-18578.095 grad(E)=19.345 E(BOND)=1307.864 E(ANGL)=795.957 | | E(DIHE)=2853.993 E(IMPR)=189.290 E(VDW )=1516.243 E(ELEC)=-25330.237 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=81.961 | | 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)=16.913 E(kin)=14.764 temperature=0.838 | | Etotal =25.514 grad(E)=0.139 E(BOND)=29.299 E(ANGL)=13.211 | | E(DIHE)=5.093 E(IMPR)=10.769 E(VDW )=7.233 E(ELEC)=30.323 | | E(HARM)=0.000 E(CDIH)=1.312 E(NCS )=0.000 E(NOE )=2.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15811.307 E(kin)=2667.026 temperature=151.445 | | Etotal =-18478.333 grad(E)=19.546 E(BOND)=1316.607 E(ANGL)=808.389 | | E(DIHE)=2856.343 E(IMPR)=190.767 E(VDW )=1452.087 E(ELEC)=-25191.192 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=81.398 | | 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 150 steps ----------------------- | E(kin)+E(total)=150.542 E(kin)=32.054 temperature=1.820 | | Etotal =124.754 grad(E)=0.288 E(BOND)=32.982 E(ANGL)=24.992 | | E(DIHE)=4.833 E(IMPR)=10.284 E(VDW )=56.181 E(ELEC)=138.816 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=2.574 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15984.503 E(kin)=2643.523 temperature=150.111 | | Etotal =-18628.026 grad(E)=19.307 E(BOND)=1292.248 E(ANGL)=833.607 | | E(DIHE)=2830.148 E(IMPR)=188.056 E(VDW )=1582.435 E(ELEC)=-25436.811 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=77.772 | | 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)=-15984.507 E(kin)=2643.370 temperature=150.102 | | Etotal =-18627.877 grad(E)=19.253 E(BOND)=1301.278 E(ANGL)=794.577 | | E(DIHE)=2843.214 E(IMPR)=186.696 E(VDW )=1535.447 E(ELEC)=-25378.674 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=83.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.783 E(kin)=15.410 temperature=0.875 | | Etotal =18.467 grad(E)=0.131 E(BOND)=31.645 E(ANGL)=14.450 | | E(DIHE)=7.121 E(IMPR)=5.906 E(VDW )=26.486 E(ELEC)=51.179 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=3.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15854.607 E(kin)=2661.112 temperature=151.110 | | Etotal =-18515.719 grad(E)=19.473 E(BOND)=1312.775 E(ANGL)=804.936 | | E(DIHE)=2853.061 E(IMPR)=189.749 E(VDW )=1472.927 E(ELEC)=-25238.063 | | E(HARM)=0.000 E(CDIH)=7.000 E(NCS )=0.000 E(NOE )=81.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.541 E(kin)=30.576 temperature=1.736 | | Etotal =126.297 grad(E)=0.287 E(BOND)=33.320 E(ANGL)=23.589 | | E(DIHE)=7.907 E(IMPR)=9.547 E(VDW )=62.012 E(ELEC)=147.301 | | E(HARM)=0.000 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=3.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.00135 -0.00201 -0.01211 ang. mom. [amu A/ps] : -12378.93154 79277.89807 -69910.58712 kin. ener. [Kcal/mol] : 0.05383 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16397.264 E(kin)=2194.408 temperature=124.608 | | Etotal =-18591.672 grad(E)=19.492 E(BOND)=1292.248 E(ANGL)=863.987 | | E(DIHE)=2830.148 E(IMPR)=194.030 E(VDW )=1582.435 E(ELEC)=-25436.811 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=77.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16845.803 E(kin)=2227.569 temperature=126.491 | | Etotal =-19073.372 grad(E)=17.812 E(BOND)=1187.012 E(ANGL)=708.203 | | E(DIHE)=2845.824 E(IMPR)=175.809 E(VDW )=1546.706 E(ELEC)=-25625.214 | | E(HARM)=0.000 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=82.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16687.875 E(kin)=2256.010 temperature=128.106 | | Etotal =-18943.885 grad(E)=18.211 E(BOND)=1224.061 E(ANGL)=740.016 | | E(DIHE)=2841.621 E(IMPR)=174.026 E(VDW )=1535.629 E(ELEC)=-25550.094 | | E(HARM)=0.000 E(CDIH)=6.824 E(NCS )=0.000 E(NOE )=84.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.875 E(kin)=36.888 temperature=2.095 | | Etotal =123.689 grad(E)=0.344 E(BOND)=25.342 E(ANGL)=35.030 | | E(DIHE)=4.060 E(IMPR)=8.431 E(VDW )=20.105 E(ELEC)=61.638 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=4.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 760640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16953.317 E(kin)=2231.504 temperature=126.715 | | Etotal =-19184.822 grad(E)=17.570 E(BOND)=1230.589 E(ANGL)=674.153 | | E(DIHE)=2852.706 E(IMPR)=164.145 E(VDW )=1622.956 E(ELEC)=-25817.054 | | E(HARM)=0.000 E(CDIH)=8.929 E(NCS )=0.000 E(NOE )=78.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16904.807 E(kin)=2214.505 temperature=125.749 | | Etotal =-19119.312 grad(E)=17.787 E(BOND)=1207.458 E(ANGL)=704.415 | | E(DIHE)=2856.631 E(IMPR)=165.332 E(VDW )=1578.448 E(ELEC)=-25720.018 | | E(HARM)=0.000 E(CDIH)=6.631 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.989 E(kin)=13.842 temperature=0.786 | | Etotal =27.702 grad(E)=0.128 E(BOND)=19.342 E(ANGL)=13.602 | | E(DIHE)=4.222 E(IMPR)=5.910 E(VDW )=21.104 E(ELEC)=45.206 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=3.484 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16796.341 E(kin)=2235.257 temperature=126.928 | | Etotal =-19031.599 grad(E)=17.999 E(BOND)=1215.760 E(ANGL)=722.215 | | E(DIHE)=2849.126 E(IMPR)=169.679 E(VDW )=1557.039 E(ELEC)=-25635.056 | | E(HARM)=0.000 E(CDIH)=6.727 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.777 E(kin)=34.739 temperature=1.973 | | Etotal =125.407 grad(E)=0.336 E(BOND)=24.022 E(ANGL)=31.983 | | E(DIHE)=8.572 E(IMPR)=8.480 E(VDW )=29.718 E(ELEC)=100.697 | | E(HARM)=0.000 E(CDIH)=1.447 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 761174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16960.159 E(kin)=2205.930 temperature=125.262 | | Etotal =-19166.090 grad(E)=17.760 E(BOND)=1200.397 E(ANGL)=716.615 | | E(DIHE)=2841.536 E(IMPR)=167.082 E(VDW )=1603.863 E(ELEC)=-25773.548 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=74.523 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16974.968 E(kin)=2201.761 temperature=125.026 | | Etotal =-19176.728 grad(E)=17.664 E(BOND)=1197.852 E(ANGL)=700.527 | | E(DIHE)=2846.183 E(IMPR)=162.230 E(VDW )=1613.261 E(ELEC)=-25783.405 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=80.203 | | 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)=8.258 E(kin)=14.058 temperature=0.798 | | Etotal =14.871 grad(E)=0.141 E(BOND)=17.915 E(ANGL)=11.981 | | E(DIHE)=3.793 E(IMPR)=5.681 E(VDW )=33.323 E(ELEC)=36.687 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=4.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16855.883 E(kin)=2224.092 temperature=126.294 | | Etotal =-19079.975 grad(E)=17.887 E(BOND)=1209.791 E(ANGL)=714.986 | | E(DIHE)=2848.145 E(IMPR)=167.196 E(VDW )=1575.780 E(ELEC)=-25684.506 | | E(HARM)=0.000 E(CDIH)=6.625 E(NCS )=0.000 E(NOE )=82.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.902 E(kin)=33.463 temperature=1.900 | | Etotal =123.446 grad(E)=0.327 E(BOND)=23.727 E(ANGL)=28.885 | | E(DIHE)=7.464 E(IMPR)=8.428 E(VDW )=40.760 E(ELEC)=109.996 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=4.209 | | 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 761680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16973.597 E(kin)=2190.058 temperature=124.361 | | Etotal =-19163.655 grad(E)=17.914 E(BOND)=1219.414 E(ANGL)=694.827 | | E(DIHE)=2847.840 E(IMPR)=169.651 E(VDW )=1585.093 E(ELEC)=-25767.175 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=79.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16984.612 E(kin)=2203.085 temperature=125.101 | | Etotal =-19187.697 grad(E)=17.636 E(BOND)=1197.357 E(ANGL)=696.052 | | E(DIHE)=2851.028 E(IMPR)=164.645 E(VDW )=1573.488 E(ELEC)=-25755.550 | | E(HARM)=0.000 E(CDIH)=5.414 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.177 E(kin)=16.277 temperature=0.924 | | Etotal =18.456 grad(E)=0.157 E(BOND)=15.594 E(ANGL)=11.023 | | E(DIHE)=4.021 E(IMPR)=6.563 E(VDW )=12.972 E(ELEC)=19.087 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=2.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16888.066 E(kin)=2218.840 temperature=125.995 | | Etotal =-19106.906 grad(E)=17.824 E(BOND)=1206.682 E(ANGL)=710.252 | | E(DIHE)=2848.866 E(IMPR)=166.558 E(VDW )=1575.207 E(ELEC)=-25702.267 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=81.474 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.434 E(kin)=31.445 temperature=1.786 | | Etotal =117.005 grad(E)=0.313 E(BOND)=22.627 E(ANGL)=26.895 | | E(DIHE)=6.883 E(IMPR)=8.078 E(VDW )=35.904 E(ELEC)=100.557 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=4.027 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00072 0.00954 -0.00275 ang. mom. [amu A/ps] : -86667.62233 4914.14493 -86479.18733 kin. ener. [Kcal/mol] : 0.03498 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17390.206 E(kin)=1750.789 temperature=99.417 | | Etotal =-19140.996 grad(E)=18.041 E(BOND)=1219.414 E(ANGL)=717.486 | | E(DIHE)=2847.840 E(IMPR)=169.651 E(VDW )=1585.093 E(ELEC)=-25767.175 | | E(HARM)=0.000 E(CDIH)=7.397 E(NCS )=0.000 E(NOE )=79.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17846.361 E(kin)=1804.471 temperature=102.466 | | Etotal =-19650.832 grad(E)=16.137 E(BOND)=1116.642 E(ANGL)=602.834 | | E(DIHE)=2840.901 E(IMPR)=146.511 E(VDW )=1677.263 E(ELEC)=-26117.184 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=76.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17667.663 E(kin)=1817.524 temperature=103.207 | | Etotal =-19485.187 grad(E)=16.530 E(BOND)=1128.198 E(ANGL)=628.703 | | E(DIHE)=2850.575 E(IMPR)=151.185 E(VDW )=1606.895 E(ELEC)=-25935.252 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=79.293 | | 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)=140.300 E(kin)=29.184 temperature=1.657 | | Etotal =122.149 grad(E)=0.406 E(BOND)=31.906 E(ANGL)=26.184 | | E(DIHE)=4.883 E(IMPR)=8.059 E(VDW )=41.090 E(ELEC)=114.129 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=3.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17935.480 E(kin)=1768.076 temperature=100.399 | | Etotal =-19703.556 grad(E)=15.878 E(BOND)=1111.317 E(ANGL)=598.698 | | E(DIHE)=2835.127 E(IMPR)=140.992 E(VDW )=1686.614 E(ELEC)=-26159.941 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=80.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17900.862 E(kin)=1770.627 temperature=100.544 | | Etotal =-19671.489 grad(E)=16.012 E(BOND)=1106.642 E(ANGL)=608.086 | | E(DIHE)=2837.218 E(IMPR)=144.624 E(VDW )=1679.827 E(ELEC)=-26137.516 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=83.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.058 E(kin)=12.149 temperature=0.690 | | Etotal =20.685 grad(E)=0.121 E(BOND)=24.984 E(ANGL)=10.273 | | E(DIHE)=1.825 E(IMPR)=4.741 E(VDW )=7.563 E(ELEC)=30.771 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=3.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17784.263 E(kin)=1794.076 temperature=101.875 | | Etotal =-19578.338 grad(E)=16.271 E(BOND)=1117.420 E(ANGL)=618.394 | | E(DIHE)=2843.896 E(IMPR)=147.904 E(VDW )=1643.361 E(ELEC)=-26036.384 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=81.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.748 E(kin)=32.395 temperature=1.840 | | Etotal =127.872 grad(E)=0.396 E(BOND)=30.614 E(ANGL)=22.402 | | E(DIHE)=7.628 E(IMPR)=7.381 E(VDW )=46.932 E(ELEC)=131.201 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=3.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17945.310 E(kin)=1758.390 temperature=99.849 | | Etotal =-19703.700 grad(E)=15.989 E(BOND)=1087.351 E(ANGL)=612.216 | | E(DIHE)=2841.670 E(IMPR)=141.606 E(VDW )=1681.321 E(ELEC)=-26157.125 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=84.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17939.823 E(kin)=1762.143 temperature=100.062 | | Etotal =-19701.966 grad(E)=15.927 E(BOND)=1104.959 E(ANGL)=604.893 | | E(DIHE)=2842.929 E(IMPR)=142.396 E(VDW )=1680.531 E(ELEC)=-26160.385 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=77.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.139 E(kin)=11.055 temperature=0.628 | | Etotal =11.396 grad(E)=0.128 E(BOND)=25.420 E(ANGL)=8.356 | | E(DIHE)=2.961 E(IMPR)=4.660 E(VDW )=5.905 E(ELEC)=28.036 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=2.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17836.116 E(kin)=1783.431 temperature=101.271 | | Etotal =-19619.547 grad(E)=16.156 E(BOND)=1113.266 E(ANGL)=613.894 | | E(DIHE)=2843.574 E(IMPR)=146.068 E(VDW )=1655.751 E(ELEC)=-26077.718 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=79.937 | | 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 150 steps ----------------------- | E(kin)+E(total)=145.404 E(kin)=31.096 temperature=1.766 | | Etotal =119.752 grad(E)=0.369 E(BOND)=29.576 E(ANGL)=19.958 | | E(DIHE)=6.475 E(IMPR)=7.092 E(VDW )=42.273 E(ELEC)=123.105 | | E(HARM)=0.000 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=4.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17926.156 E(kin)=1742.773 temperature=98.962 | | Etotal =-19668.929 grad(E)=16.266 E(BOND)=1093.674 E(ANGL)=631.623 | | E(DIHE)=2838.401 E(IMPR)=150.381 E(VDW )=1709.987 E(ELEC)=-26175.938 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=78.953 | | 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)=-17944.482 E(kin)=1758.849 temperature=99.875 | | Etotal =-19703.332 grad(E)=15.924 E(BOND)=1104.027 E(ANGL)=606.329 | | E(DIHE)=2839.939 E(IMPR)=148.827 E(VDW )=1696.586 E(ELEC)=-26186.439 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=80.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.266 E(kin)=11.796 temperature=0.670 | | Etotal =14.895 grad(E)=0.160 E(BOND)=25.705 E(ANGL)=13.352 | | E(DIHE)=3.666 E(IMPR)=5.396 E(VDW )=10.450 E(ELEC)=28.632 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17863.208 E(kin)=1777.286 temperature=100.922 | | Etotal =-19640.493 grad(E)=16.098 E(BOND)=1110.956 E(ANGL)=612.003 | | E(DIHE)=2842.665 E(IMPR)=146.758 E(VDW )=1665.960 E(ELEC)=-26104.898 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=79.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.431 E(kin)=29.552 temperature=1.678 | | Etotal =110.123 grad(E)=0.345 E(BOND)=28.935 E(ANGL)=18.816 | | E(DIHE)=6.106 E(IMPR)=6.814 E(VDW )=40.991 E(ELEC)=117.420 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=4.068 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.00361 -0.00047 -0.00612 ang. mom. [amu A/ps] :-109180.87718-158058.42158-104247.25906 kin. ener. [Kcal/mol] : 0.01788 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18342.394 E(kin)=1326.535 temperature=75.326 | | Etotal =-19668.929 grad(E)=16.266 E(BOND)=1093.674 E(ANGL)=631.623 | | E(DIHE)=2838.401 E(IMPR)=150.381 E(VDW )=1709.987 E(ELEC)=-26175.938 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=78.953 | | 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 766078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18840.193 E(kin)=1345.246 temperature=76.389 | | Etotal =-20185.439 grad(E)=14.028 E(BOND)=993.655 E(ANGL)=512.150 | | E(DIHE)=2843.367 E(IMPR)=123.667 E(VDW )=1688.092 E(ELEC)=-26433.719 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=82.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18655.342 E(kin)=1381.320 temperature=78.437 | | Etotal =-20036.662 grad(E)=14.522 E(BOND)=1027.338 E(ANGL)=536.412 | | E(DIHE)=2842.602 E(IMPR)=130.101 E(VDW )=1679.649 E(ELEC)=-26338.235 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=79.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.930 E(kin)=33.975 temperature=1.929 | | Etotal =126.652 grad(E)=0.462 E(BOND)=29.064 E(ANGL)=29.048 | | E(DIHE)=3.187 E(IMPR)=5.355 E(VDW )=10.792 E(ELEC)=86.228 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=2.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18909.140 E(kin)=1315.862 temperature=74.720 | | Etotal =-20225.002 grad(E)=13.812 E(BOND)=1012.030 E(ANGL)=506.529 | | E(DIHE)=2836.800 E(IMPR)=120.241 E(VDW )=1805.882 E(ELEC)=-26585.463 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=74.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18874.906 E(kin)=1328.294 temperature=75.426 | | Etotal =-20203.200 grad(E)=13.977 E(BOND)=1003.872 E(ANGL)=514.148 | | E(DIHE)=2838.329 E(IMPR)=120.167 E(VDW )=1763.788 E(ELEC)=-26525.643 | | E(HARM)=0.000 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=76.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.693 E(kin)=14.356 temperature=0.815 | | Etotal =23.935 grad(E)=0.177 E(BOND)=20.482 E(ANGL)=12.590 | | E(DIHE)=3.754 E(IMPR)=4.641 E(VDW )=29.582 E(ELEC)=37.107 | | E(HARM)=0.000 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=3.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18765.124 E(kin)=1354.807 temperature=76.932 | | Etotal =-20119.931 grad(E)=14.249 E(BOND)=1015.605 E(ANGL)=525.280 | | E(DIHE)=2840.465 E(IMPR)=125.134 E(VDW )=1721.719 E(ELEC)=-26431.939 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=77.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.231 E(kin)=37.190 temperature=2.112 | | Etotal =123.452 grad(E)=0.444 E(BOND)=27.745 E(ANGL)=25.001 | | E(DIHE)=4.085 E(IMPR)=7.055 E(VDW )=47.599 E(ELEC)=114.833 | | E(HARM)=0.000 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=3.249 | | 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 767401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18934.729 E(kin)=1338.484 temperature=76.005 | | Etotal =-20273.213 grad(E)=13.625 E(BOND)=989.551 E(ANGL)=509.957 | | E(DIHE)=2841.287 E(IMPR)=122.904 E(VDW )=1791.423 E(ELEC)=-26607.287 | | E(HARM)=0.000 E(CDIH)=4.963 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18920.554 E(kin)=1324.372 temperature=75.204 | | Etotal =-20244.926 grad(E)=13.852 E(BOND)=1000.654 E(ANGL)=508.355 | | E(DIHE)=2835.871 E(IMPR)=122.331 E(VDW )=1810.731 E(ELEC)=-26605.643 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=77.859 | | 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)=8.486 E(kin)=11.410 temperature=0.648 | | Etotal =14.207 grad(E)=0.178 E(BOND)=20.219 E(ANGL)=10.001 | | E(DIHE)=2.091 E(IMPR)=4.098 E(VDW )=7.487 E(ELEC)=22.262 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=3.522 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18816.934 E(kin)=1344.662 temperature=76.356 | | Etotal =-20161.596 grad(E)=14.117 E(BOND)=1010.621 E(ANGL)=519.638 | | E(DIHE)=2838.934 E(IMPR)=124.200 E(VDW )=1751.389 E(ELEC)=-26489.840 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=77.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.776 E(kin)=34.225 temperature=1.943 | | Etotal =117.045 grad(E)=0.421 E(BOND)=26.441 E(ANGL)=22.665 | | E(DIHE)=4.156 E(IMPR)=6.366 E(VDW )=57.357 E(ELEC)=125.145 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=3.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18893.713 E(kin)=1294.310 temperature=73.497 | | Etotal =-20188.024 grad(E)=14.287 E(BOND)=1017.965 E(ANGL)=544.788 | | E(DIHE)=2838.245 E(IMPR)=121.866 E(VDW )=1754.621 E(ELEC)=-26547.808 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=76.065 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18921.712 E(kin)=1315.553 temperature=74.703 | | Etotal =-20237.265 grad(E)=13.833 E(BOND)=1000.627 E(ANGL)=507.507 | | E(DIHE)=2838.757 E(IMPR)=122.297 E(VDW )=1759.280 E(ELEC)=-26549.835 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=78.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.235 E(kin)=11.545 temperature=0.656 | | Etotal =19.755 grad(E)=0.214 E(BOND)=19.916 E(ANGL)=13.293 | | E(DIHE)=2.772 E(IMPR)=5.768 E(VDW )=19.492 E(ELEC)=30.511 | | E(HARM)=0.000 E(CDIH)=0.911 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18843.129 E(kin)=1337.385 temperature=75.943 | | Etotal =-20180.513 grad(E)=14.046 E(BOND)=1008.123 E(ANGL)=516.605 | | E(DIHE)=2838.890 E(IMPR)=123.724 E(VDW )=1753.362 E(ELEC)=-26504.839 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=78.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.314 E(kin)=32.721 temperature=1.858 | | Etotal =106.985 grad(E)=0.399 E(BOND)=25.343 E(ANGL)=21.379 | | E(DIHE)=3.858 E(IMPR)=6.276 E(VDW )=50.735 E(ELEC)=112.488 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=3.755 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.01086 0.00045 -0.01033 ang. mom. [amu A/ps] : -98409.92593-133589.37941 46328.93790 kin. ener. [Kcal/mol] : 0.07937 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19325.423 E(kin)=862.601 temperature=48.982 | | Etotal =-20188.024 grad(E)=14.287 E(BOND)=1017.965 E(ANGL)=544.788 | | E(DIHE)=2838.245 E(IMPR)=121.866 E(VDW )=1754.621 E(ELEC)=-26547.808 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=76.065 | | 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 769655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19806.782 E(kin)=900.191 temperature=51.117 | | Etotal =-20706.972 grad(E)=11.525 E(BOND)=899.060 E(ANGL)=432.996 | | E(DIHE)=2827.644 E(IMPR)=102.626 E(VDW )=1803.686 E(ELEC)=-26854.028 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=76.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19628.954 E(kin)=939.598 temperature=53.354 | | Etotal =-20568.552 grad(E)=12.002 E(BOND)=914.893 E(ANGL)=442.445 | | E(DIHE)=2833.648 E(IMPR)=106.771 E(VDW )=1766.542 E(ELEC)=-26714.275 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=76.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.285 E(kin)=35.178 temperature=1.998 | | Etotal =125.199 grad(E)=0.630 E(BOND)=24.854 E(ANGL)=28.696 | | E(DIHE)=3.372 E(IMPR)=6.386 E(VDW )=20.344 E(ELEC)=91.389 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=2.643 | | 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 769767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19866.346 E(kin)=887.866 temperature=50.417 | | Etotal =-20754.212 grad(E)=11.098 E(BOND)=911.834 E(ANGL)=408.393 | | E(DIHE)=2836.699 E(IMPR)=97.944 E(VDW )=1864.889 E(ELEC)=-26954.041 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=75.681 | | 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)=-19840.188 E(kin)=887.147 temperature=50.376 | | Etotal =-20727.334 grad(E)=11.362 E(BOND)=894.619 E(ANGL)=412.670 | | E(DIHE)=2831.120 E(IMPR)=100.006 E(VDW )=1857.573 E(ELEC)=-26905.813 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=78.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.708 E(kin)=13.277 temperature=0.754 | | Etotal =19.444 grad(E)=0.289 E(BOND)=15.788 E(ANGL)=11.436 | | E(DIHE)=4.040 E(IMPR)=2.575 E(VDW )=24.848 E(ELEC)=38.193 | | E(HARM)=0.000 E(CDIH)=0.561 E(NCS )=0.000 E(NOE )=2.413 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19734.571 E(kin)=913.372 temperature=51.865 | | Etotal =-20647.943 grad(E)=11.682 E(BOND)=904.756 E(ANGL)=427.558 | | E(DIHE)=2832.384 E(IMPR)=103.389 E(VDW )=1812.057 E(ELEC)=-26810.044 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=77.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.687 E(kin)=37.345 temperature=2.121 | | Etotal =119.705 grad(E)=0.586 E(BOND)=23.157 E(ANGL)=26.434 | | E(DIHE)=3.930 E(IMPR)=5.928 E(VDW )=50.866 E(ELEC)=118.647 | | E(HARM)=0.000 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=2.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19861.736 E(kin)=892.640 temperature=50.688 | | Etotal =-20754.376 grad(E)=11.125 E(BOND)=885.824 E(ANGL)=403.383 | | E(DIHE)=2835.214 E(IMPR)=101.678 E(VDW )=1786.591 E(ELEC)=-26850.491 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=80.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19860.361 E(kin)=880.121 temperature=49.977 | | Etotal =-20740.482 grad(E)=11.303 E(BOND)=893.663 E(ANGL)=413.480 | | E(DIHE)=2835.730 E(IMPR)=97.467 E(VDW )=1829.996 E(ELEC)=-26890.702 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=75.902 | | 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)=3.776 E(kin)=8.536 temperature=0.485 | | Etotal =9.146 grad(E)=0.172 E(BOND)=14.323 E(ANGL)=9.797 | | E(DIHE)=3.322 E(IMPR)=3.100 E(VDW )=18.624 E(ELEC)=26.395 | | E(HARM)=0.000 E(CDIH)=0.444 E(NCS )=0.000 E(NOE )=1.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19776.501 E(kin)=902.289 temperature=51.236 | | Etotal =-20678.789 grad(E)=11.556 E(BOND)=901.058 E(ANGL)=422.865 | | E(DIHE)=2833.499 E(IMPR)=101.415 E(VDW )=1818.037 E(ELEC)=-26836.930 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=76.878 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.862 E(kin)=34.638 temperature=1.967 | | Etotal =107.162 grad(E)=0.520 E(BOND)=21.289 E(ANGL)=23.278 | | E(DIHE)=4.057 E(IMPR)=5.867 E(VDW )=43.726 E(ELEC)=105.179 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=2.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19830.549 E(kin)=870.215 temperature=49.415 | | Etotal =-20700.764 grad(E)=11.633 E(BOND)=905.111 E(ANGL)=436.894 | | E(DIHE)=2828.020 E(IMPR)=107.059 E(VDW )=1795.559 E(ELEC)=-26852.520 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=74.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19846.523 E(kin)=876.678 temperature=49.782 | | Etotal =-20723.201 grad(E)=11.356 E(BOND)=890.807 E(ANGL)=418.441 | | E(DIHE)=2832.281 E(IMPR)=101.558 E(VDW )=1776.043 E(ELEC)=-26825.422 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=77.733 | | 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)=11.838 E(kin)=6.628 temperature=0.376 | | Etotal =13.316 grad(E)=0.130 E(BOND)=12.450 E(ANGL)=11.648 | | E(DIHE)=2.490 E(IMPR)=2.516 E(VDW )=6.610 E(ELEC)=22.463 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=2.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19794.007 E(kin)=895.886 temperature=50.872 | | Etotal =-20689.892 grad(E)=11.506 E(BOND)=898.496 E(ANGL)=421.759 | | E(DIHE)=2833.195 E(IMPR)=101.451 E(VDW )=1807.539 E(ELEC)=-26834.053 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=77.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.648 E(kin)=32.153 temperature=1.826 | | Etotal =95.011 grad(E)=0.463 E(BOND)=19.960 E(ANGL)=21.071 | | E(DIHE)=3.765 E(IMPR)=5.235 E(VDW )=42.138 E(ELEC)=91.913 | | E(HARM)=0.000 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=2.595 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : -0.00962 0.00685 -0.00066 ang. mom. [amu A/ps] : 27070.50951-122277.99066 72586.98295 kin. ener. [Kcal/mol] : 0.04934 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20263.719 E(kin)=437.045 temperature=24.817 | | Etotal =-20700.764 grad(E)=11.633 E(BOND)=905.111 E(ANGL)=436.894 | | E(DIHE)=2828.020 E(IMPR)=107.059 E(VDW )=1795.559 E(ELEC)=-26852.520 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=74.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20740.507 E(kin)=459.511 temperature=26.093 | | Etotal =-21200.018 grad(E)=7.918 E(BOND)=796.264 E(ANGL)=315.236 | | E(DIHE)=2826.689 E(IMPR)=82.648 E(VDW )=1830.245 E(ELEC)=-27132.842 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=77.611 | | 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)=-20568.626 E(kin)=498.388 temperature=28.301 | | Etotal =-21067.014 grad(E)=8.722 E(BOND)=805.503 E(ANGL)=343.350 | | E(DIHE)=2828.313 E(IMPR)=85.040 E(VDW )=1796.596 E(ELEC)=-27005.872 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=75.760 | | 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)=144.397 E(kin)=33.722 temperature=1.915 | | Etotal =117.817 grad(E)=0.769 E(BOND)=21.919 E(ANGL)=25.738 | | E(DIHE)=1.764 E(IMPR)=4.434 E(VDW )=16.833 E(ELEC)=86.564 | | E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=2.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20804.661 E(kin)=444.894 temperature=25.263 | | Etotal =-21249.555 grad(E)=7.568 E(BOND)=811.803 E(ANGL)=307.929 | | E(DIHE)=2829.373 E(IMPR)=75.588 E(VDW )=1942.622 E(ELEC)=-27293.845 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=74.154 | | 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)=-20776.886 E(kin)=447.632 temperature=25.419 | | Etotal =-21224.519 grad(E)=7.865 E(BOND)=789.208 E(ANGL)=317.584 | | E(DIHE)=2828.919 E(IMPR)=78.272 E(VDW )=1894.821 E(ELEC)=-27211.834 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=74.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.905 E(kin)=8.801 temperature=0.500 | | Etotal =18.813 grad(E)=0.294 E(BOND)=12.639 E(ANGL)=7.633 | | E(DIHE)=2.189 E(IMPR)=3.537 E(VDW )=29.512 E(ELEC)=43.374 | | E(HARM)=0.000 E(CDIH)=0.413 E(NCS )=0.000 E(NOE )=1.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20672.756 E(kin)=473.010 temperature=26.860 | | Etotal =-21145.766 grad(E)=8.293 E(BOND)=797.355 E(ANGL)=330.467 | | E(DIHE)=2828.616 E(IMPR)=81.656 E(VDW )=1845.708 E(ELEC)=-27108.853 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=75.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.385 E(kin)=35.375 temperature=2.009 | | Etotal =115.409 grad(E)=0.723 E(BOND)=19.659 E(ANGL)=22.942 | | E(DIHE)=2.011 E(IMPR)=5.247 E(VDW )=54.673 E(ELEC)=123.662 | | E(HARM)=0.000 E(CDIH)=0.541 E(NCS )=0.000 E(NOE )=2.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20799.860 E(kin)=443.881 temperature=25.206 | | Etotal =-21243.741 grad(E)=7.646 E(BOND)=793.923 E(ANGL)=316.576 | | E(DIHE)=2828.794 E(IMPR)=78.345 E(VDW )=1913.551 E(ELEC)=-27252.985 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=74.713 | | 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)=-20805.079 E(kin)=439.710 temperature=24.969 | | Etotal =-21244.788 grad(E)=7.746 E(BOND)=785.207 E(ANGL)=313.030 | | E(DIHE)=2828.447 E(IMPR)=78.479 E(VDW )=1931.353 E(ELEC)=-27259.924 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=75.045 | | 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)=2.740 E(kin)=6.219 temperature=0.353 | | Etotal =7.056 grad(E)=0.179 E(BOND)=10.921 E(ANGL)=5.190 | | E(DIHE)=1.556 E(IMPR)=1.462 E(VDW )=11.968 E(ELEC)=18.382 | | E(HARM)=0.000 E(CDIH)=0.377 E(NCS )=0.000 E(NOE )=1.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20716.864 E(kin)=461.910 temperature=26.229 | | Etotal =-21178.774 grad(E)=8.111 E(BOND)=793.306 E(ANGL)=324.655 | | E(DIHE)=2828.560 E(IMPR)=80.597 E(VDW )=1874.256 E(ELEC)=-27159.210 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=75.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.830 E(kin)=33.069 temperature=1.878 | | Etotal =105.238 grad(E)=0.652 E(BOND)=18.171 E(ANGL)=20.674 | | E(DIHE)=1.873 E(IMPR)=4.617 E(VDW )=60.585 E(ELEC)=124.013 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=1.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20774.747 E(kin)=422.994 temperature=24.019 | | Etotal =-21197.741 grad(E)=8.240 E(BOND)=807.477 E(ANGL)=331.263 | | E(DIHE)=2832.412 E(IMPR)=79.343 E(VDW )=1903.451 E(ELEC)=-27230.041 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=75.008 | | 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)=-20789.618 E(kin)=437.100 temperature=24.820 | | Etotal =-21226.719 grad(E)=7.817 E(BOND)=787.139 E(ANGL)=316.806 | | E(DIHE)=2829.769 E(IMPR)=78.646 E(VDW )=1898.907 E(ELEC)=-27216.001 | | E(HARM)=0.000 E(CDIH)=3.863 E(NCS )=0.000 E(NOE )=74.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.001 E(kin)=5.167 temperature=0.293 | | Etotal =9.812 grad(E)=0.175 E(BOND)=11.114 E(ANGL)=5.833 | | E(DIHE)=1.347 E(IMPR)=2.154 E(VDW )=6.147 E(ELEC)=10.931 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=1.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20735.052 E(kin)=455.708 temperature=25.877 | | Etotal =-21190.760 grad(E)=8.037 E(BOND)=791.764 E(ANGL)=322.693 | | E(DIHE)=2828.862 E(IMPR)=80.109 E(VDW )=1880.419 E(ELEC)=-27173.408 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=74.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.992 E(kin)=30.696 temperature=1.743 | | Etotal =93.602 grad(E)=0.586 E(BOND)=16.902 E(ANGL)=18.456 | | E(DIHE)=1.833 E(IMPR)=4.226 E(VDW )=53.631 E(ELEC)=110.313 | | E(HARM)=0.000 E(CDIH)=0.504 E(NCS )=0.000 E(NOE )=1.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44244 9.74943 -24.33952 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17724 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21197.741 grad(E)=8.240 E(BOND)=807.477 E(ANGL)=331.263 | | E(DIHE)=2832.412 E(IMPR)=79.343 E(VDW )=1903.451 E(ELEC)=-27230.041 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=75.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21205.862 grad(E)=8.002 E(BOND)=803.518 E(ANGL)=327.667 | | E(DIHE)=2832.386 E(IMPR)=78.713 E(VDW )=1903.336 E(ELEC)=-27229.822 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=75.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21268.171 grad(E)=5.969 E(BOND)=772.212 E(ANGL)=300.503 | | E(DIHE)=2832.187 E(IMPR)=74.146 E(VDW )=1902.382 E(ELEC)=-27227.851 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=74.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21339.518 grad(E)=4.154 E(BOND)=726.439 E(ANGL)=273.970 | | E(DIHE)=2831.947 E(IMPR)=71.834 E(VDW )=1900.501 E(ELEC)=-27222.516 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=74.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21368.149 grad(E)=5.443 E(BOND)=702.896 E(ANGL)=265.679 | | E(DIHE)=2831.324 E(IMPR)=78.220 E(VDW )=1897.803 E(ELEC)=-27222.341 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=74.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21369.407 grad(E)=4.463 E(BOND)=705.621 E(ANGL)=266.743 | | E(DIHE)=2831.417 E(IMPR)=72.686 E(VDW )=1898.235 E(ELEC)=-27222.371 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=74.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21403.005 grad(E)=2.363 E(BOND)=693.398 E(ANGL)=258.601 | | E(DIHE)=2830.462 E(IMPR)=65.168 E(VDW )=1895.113 E(ELEC)=-27224.046 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=74.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21403.526 grad(E)=2.621 E(BOND)=693.421 E(ANGL)=258.178 | | E(DIHE)=2830.341 E(IMPR)=65.786 E(VDW )=1894.711 E(ELEC)=-27224.283 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=74.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21417.021 grad(E)=2.200 E(BOND)=689.291 E(ANGL)=255.395 | | E(DIHE)=2830.198 E(IMPR)=63.393 E(VDW )=1892.783 E(ELEC)=-27226.241 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=74.868 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21417.318 grad(E)=2.539 E(BOND)=688.929 E(ANGL)=255.157 | | E(DIHE)=2830.184 E(IMPR)=64.385 E(VDW )=1892.466 E(ELEC)=-27226.579 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=74.865 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21431.093 grad(E)=2.864 E(BOND)=684.281 E(ANGL)=252.170 | | E(DIHE)=2829.931 E(IMPR)=64.935 E(VDW )=1889.572 E(ELEC)=-27229.918 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=74.759 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21431.150 grad(E)=3.056 E(BOND)=684.165 E(ANGL)=252.080 | | E(DIHE)=2829.916 E(IMPR)=65.525 E(VDW )=1889.383 E(ELEC)=-27230.147 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=74.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21446.619 grad(E)=2.122 E(BOND)=682.384 E(ANGL)=249.915 | | E(DIHE)=2829.313 E(IMPR)=62.701 E(VDW )=1886.015 E(ELEC)=-27234.618 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=74.568 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21446.839 grad(E)=2.372 E(BOND)=682.579 E(ANGL)=249.889 | | E(DIHE)=2829.241 E(IMPR)=63.430 E(VDW )=1885.597 E(ELEC)=-27235.215 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=74.546 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21458.658 grad(E)=2.001 E(BOND)=681.378 E(ANGL)=247.495 | | E(DIHE)=2828.757 E(IMPR)=62.920 E(VDW )=1882.913 E(ELEC)=-27239.482 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=74.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21459.446 grad(E)=2.548 E(BOND)=681.765 E(ANGL)=247.149 | | E(DIHE)=2828.609 E(IMPR)=64.551 E(VDW )=1882.080 E(ELEC)=-27240.897 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=74.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21473.865 grad(E)=2.158 E(BOND)=683.500 E(ANGL)=244.519 | | E(DIHE)=2828.532 E(IMPR)=62.738 E(VDW )=1878.751 E(ELEC)=-27248.948 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=73.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21474.169 grad(E)=2.484 E(BOND)=684.317 E(ANGL)=244.392 | | E(DIHE)=2828.531 E(IMPR)=63.618 E(VDW )=1878.251 E(ELEC)=-27250.290 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=73.770 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21492.587 grad(E)=1.751 E(BOND)=685.097 E(ANGL)=241.618 | | E(DIHE)=2828.895 E(IMPR)=62.484 E(VDW )=1875.129 E(ELEC)=-27262.449 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=73.325 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21494.638 grad(E)=2.288 E(BOND)=687.539 E(ANGL)=241.995 | | E(DIHE)=2829.103 E(IMPR)=64.269 E(VDW )=1873.981 E(ELEC)=-27268.045 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=73.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21505.323 grad(E)=3.702 E(BOND)=691.639 E(ANGL)=241.179 | | E(DIHE)=2828.854 E(IMPR)=69.017 E(VDW )=1871.174 E(ELEC)=-27283.287 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=72.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-21507.180 grad(E)=2.597 E(BOND)=689.164 E(ANGL)=240.851 | | E(DIHE)=2828.897 E(IMPR)=64.980 E(VDW )=1871.796 E(ELEC)=-27279.069 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=72.862 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21512.827 grad(E)=3.119 E(BOND)=694.078 E(ANGL)=240.481 | | E(DIHE)=2828.309 E(IMPR)=67.186 E(VDW )=1870.148 E(ELEC)=-27288.973 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=72.685 | | 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= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21515.273 grad(E)=1.789 E(BOND)=691.369 E(ANGL)=240.167 | | E(DIHE)=2828.506 E(IMPR)=63.504 E(VDW )=1870.631 E(ELEC)=-27285.471 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=72.743 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21520.976 grad(E)=1.226 E(BOND)=690.826 E(ANGL)=239.218 | | E(DIHE)=2828.235 E(IMPR)=62.257 E(VDW )=1870.100 E(ELEC)=-27287.576 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=72.723 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21522.729 grad(E)=1.681 E(BOND)=691.336 E(ANGL)=238.903 | | E(DIHE)=2828.016 E(IMPR)=62.956 E(VDW )=1869.688 E(ELEC)=-27289.548 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=72.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21529.693 grad(E)=2.109 E(BOND)=689.271 E(ANGL)=237.874 | | E(DIHE)=2827.950 E(IMPR)=62.934 E(VDW )=1868.962 E(ELEC)=-27292.654 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=72.741 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21529.717 grad(E)=2.236 E(BOND)=689.223 E(ANGL)=237.860 | | E(DIHE)=2827.947 E(IMPR)=63.196 E(VDW )=1868.928 E(ELEC)=-27292.845 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=72.743 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.247 grad(E)=1.505 E(BOND)=687.385 E(ANGL)=237.726 | | E(DIHE)=2828.030 E(IMPR)=60.870 E(VDW )=1868.417 E(ELEC)=-27296.796 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=72.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21538.684 grad(E)=1.824 E(BOND)=687.301 E(ANGL)=237.995 | | E(DIHE)=2828.065 E(IMPR)=61.354 E(VDW )=1868.341 E(ELEC)=-27297.910 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=72.842 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21547.033 grad(E)=1.129 E(BOND)=685.388 E(ANGL)=237.754 | | E(DIHE)=2827.743 E(IMPR)=60.072 E(VDW )=1868.127 E(ELEC)=-27302.399 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=72.903 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21548.613 grad(E)=1.434 E(BOND)=685.508 E(ANGL)=238.318 | | E(DIHE)=2827.563 E(IMPR)=60.829 E(VDW )=1868.149 E(ELEC)=-27305.367 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=72.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21554.812 grad(E)=1.361 E(BOND)=684.243 E(ANGL)=236.874 | | E(DIHE)=2827.381 E(IMPR)=60.678 E(VDW )=1868.330 E(ELEC)=-27308.568 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=72.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21554.813 grad(E)=1.374 E(BOND)=684.250 E(ANGL)=236.871 | | E(DIHE)=2827.380 E(IMPR)=60.704 E(VDW )=1868.334 E(ELEC)=-27308.600 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=72.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-21558.648 grad(E)=2.502 E(BOND)=683.076 E(ANGL)=234.789 | | E(DIHE)=2827.620 E(IMPR)=62.952 E(VDW )=1868.966 E(ELEC)=-27312.179 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=72.816 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21559.104 grad(E)=1.857 E(BOND)=683.148 E(ANGL)=235.144 | | E(DIHE)=2827.555 E(IMPR)=61.416 E(VDW )=1868.782 E(ELEC)=-27311.302 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=72.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21564.665 grad(E)=1.255 E(BOND)=682.678 E(ANGL)=233.800 | | E(DIHE)=2827.740 E(IMPR)=60.593 E(VDW )=1869.474 E(ELEC)=-27315.095 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=72.825 | | 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= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-21565.198 grad(E)=1.602 E(BOND)=682.874 E(ANGL)=233.535 | | E(DIHE)=2827.827 E(IMPR)=61.277 E(VDW )=1869.821 E(ELEC)=-27316.679 | | E(HARM)=0.000 E(CDIH)=3.321 E(NCS )=0.000 E(NOE )=72.827 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21571.007 grad(E)=1.126 E(BOND)=683.653 E(ANGL)=233.104 | | E(DIHE)=2827.620 E(IMPR)=60.639 E(VDW )=1870.754 E(ELEC)=-27323.076 | | E(HARM)=0.000 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=72.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-21571.500 grad(E)=1.434 E(BOND)=684.368 E(ANGL)=233.223 | | E(DIHE)=2827.553 E(IMPR)=61.361 E(VDW )=1871.178 E(ELEC)=-27325.552 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=73.014 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-21576.801 grad(E)=1.495 E(BOND)=685.675 E(ANGL)=233.441 | | E(DIHE)=2827.116 E(IMPR)=61.295 E(VDW )=1872.378 E(ELEC)=-27333.462 | | E(HARM)=0.000 E(CDIH)=3.431 E(NCS )=0.000 E(NOE )=73.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21576.815 grad(E)=1.573 E(BOND)=685.813 E(ANGL)=233.494 | | E(DIHE)=2827.094 E(IMPR)=61.437 E(VDW )=1872.451 E(ELEC)=-27333.884 | | E(HARM)=0.000 E(CDIH)=3.437 E(NCS )=0.000 E(NOE )=73.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21581.156 grad(E)=1.629 E(BOND)=686.993 E(ANGL)=233.279 | | E(DIHE)=2826.940 E(IMPR)=61.228 E(VDW )=1873.949 E(ELEC)=-27340.810 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=73.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21581.307 grad(E)=1.356 E(BOND)=686.647 E(ANGL)=233.212 | | E(DIHE)=2826.960 E(IMPR)=60.736 E(VDW )=1873.694 E(ELEC)=-27339.743 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=73.701 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21585.778 grad(E)=1.065 E(BOND)=686.102 E(ANGL)=231.809 | | E(DIHE)=2826.851 E(IMPR)=60.218 E(VDW )=1874.742 E(ELEC)=-27342.975 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=73.998 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-21586.362 grad(E)=1.454 E(BOND)=686.355 E(ANGL)=231.407 | | E(DIHE)=2826.805 E(IMPR)=60.719 E(VDW )=1875.340 E(ELEC)=-27344.628 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=74.155 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-21588.122 grad(E)=2.232 E(BOND)=687.479 E(ANGL)=230.575 | | E(DIHE)=2826.340 E(IMPR)=62.800 E(VDW )=1877.302 E(ELEC)=-27350.637 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=74.564 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-21589.422 grad(E)=1.224 E(BOND)=686.730 E(ANGL)=230.708 | | E(DIHE)=2826.516 E(IMPR)=60.548 E(VDW )=1876.485 E(ELEC)=-27348.274 | | E(HARM)=0.000 E(CDIH)=3.465 E(NCS )=0.000 E(NOE )=74.399 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21592.650 grad(E)=0.845 E(BOND)=686.731 E(ANGL)=230.562 | | E(DIHE)=2826.216 E(IMPR)=60.103 E(VDW )=1877.383 E(ELEC)=-27351.581 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=74.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-21593.662 grad(E)=1.167 E(BOND)=687.440 E(ANGL)=230.886 | | E(DIHE)=2825.949 E(IMPR)=60.456 E(VDW )=1878.305 E(ELEC)=-27354.729 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=74.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21596.156 grad(E)=2.098 E(BOND)=686.497 E(ANGL)=230.833 | | E(DIHE)=2825.964 E(IMPR)=61.897 E(VDW )=1880.049 E(ELEC)=-27359.391 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=74.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21596.512 grad(E)=1.520 E(BOND)=686.587 E(ANGL)=230.732 | | E(DIHE)=2825.956 E(IMPR)=60.818 E(VDW )=1879.571 E(ELEC)=-27358.177 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=74.591 | | 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= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-21600.174 grad(E)=0.896 E(BOND)=685.446 E(ANGL)=230.501 | | E(DIHE)=2826.090 E(IMPR)=59.925 E(VDW )=1880.918 E(ELEC)=-27360.955 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=74.483 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21600.497 grad(E)=1.096 E(BOND)=685.309 E(ANGL)=230.623 | | E(DIHE)=2826.151 E(IMPR)=60.115 E(VDW )=1881.490 E(ELEC)=-27362.057 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=74.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21603.463 grad(E)=0.747 E(BOND)=684.048 E(ANGL)=230.019 | | E(DIHE)=2826.017 E(IMPR)=59.677 E(VDW )=1882.566 E(ELEC)=-27363.494 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=74.247 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-21604.135 grad(E)=1.016 E(BOND)=683.587 E(ANGL)=229.860 | | E(DIHE)=2825.938 E(IMPR)=60.036 E(VDW )=1883.424 E(ELEC)=-27364.572 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=74.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21606.308 grad(E)=1.491 E(BOND)=683.437 E(ANGL)=229.784 | | E(DIHE)=2825.992 E(IMPR)=60.374 E(VDW )=1885.191 E(ELEC)=-27368.263 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=73.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21606.530 grad(E)=1.118 E(BOND)=683.288 E(ANGL)=229.694 | | E(DIHE)=2825.974 E(IMPR)=59.884 E(VDW )=1884.763 E(ELEC)=-27367.403 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=73.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21608.444 grad(E)=1.193 E(BOND)=683.989 E(ANGL)=230.272 | | E(DIHE)=2825.930 E(IMPR)=59.959 E(VDW )=1886.310 E(ELEC)=-27371.726 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=73.368 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-21608.525 grad(E)=0.976 E(BOND)=683.802 E(ANGL)=230.124 | | E(DIHE)=2825.935 E(IMPR)=59.679 E(VDW )=1886.044 E(ELEC)=-27371.003 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=73.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.826 grad(E)=0.676 E(BOND)=684.181 E(ANGL)=230.433 | | E(DIHE)=2825.818 E(IMPR)=59.290 E(VDW )=1887.149 E(ELEC)=-27374.273 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=73.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21611.649 grad(E)=0.935 E(BOND)=685.127 E(ANGL)=231.131 | | E(DIHE)=2825.711 E(IMPR)=59.473 E(VDW )=1888.367 E(ELEC)=-27377.716 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=72.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-21614.335 grad(E)=1.256 E(BOND)=685.483 E(ANGL)=230.706 | | E(DIHE)=2825.617 E(IMPR)=59.985 E(VDW )=1890.598 E(ELEC)=-27382.663 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=72.573 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21614.345 grad(E)=1.181 E(BOND)=685.417 E(ANGL)=230.701 | | E(DIHE)=2825.622 E(IMPR)=59.871 E(VDW )=1890.462 E(ELEC)=-27382.372 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=72.592 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21615.762 grad(E)=1.502 E(BOND)=686.315 E(ANGL)=230.569 | | E(DIHE)=2825.558 E(IMPR)=60.360 E(VDW )=1892.671 E(ELEC)=-27387.092 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=72.448 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-21616.174 grad(E)=0.945 E(BOND)=685.872 E(ANGL)=230.509 | | E(DIHE)=2825.574 E(IMPR)=59.620 E(VDW )=1891.941 E(ELEC)=-27385.575 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=72.493 | | 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= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-21617.855 grad(E)=0.704 E(BOND)=686.070 E(ANGL)=230.416 | | E(DIHE)=2825.518 E(IMPR)=59.426 E(VDW )=1892.934 E(ELEC)=-27388.135 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=72.529 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21618.242 grad(E)=1.010 E(BOND)=686.438 E(ANGL)=230.466 | | E(DIHE)=2825.481 E(IMPR)=59.797 E(VDW )=1893.715 E(ELEC)=-27390.085 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=72.559 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21620.206 grad(E)=0.993 E(BOND)=687.604 E(ANGL)=230.750 | | E(DIHE)=2825.339 E(IMPR)=59.858 E(VDW )=1895.612 E(ELEC)=-27395.456 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=72.732 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21620.211 grad(E)=0.944 E(BOND)=687.527 E(ANGL)=230.722 | | E(DIHE)=2825.345 E(IMPR)=59.796 E(VDW )=1895.519 E(ELEC)=-27395.202 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=72.724 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21622.298 grad(E)=0.757 E(BOND)=688.032 E(ANGL)=230.621 | | E(DIHE)=2825.286 E(IMPR)=59.720 E(VDW )=1897.199 E(ELEC)=-27399.398 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=72.916 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.394 grad(E)=0.925 E(BOND)=688.271 E(ANGL)=230.667 | | E(DIHE)=2825.274 E(IMPR)=59.959 E(VDW )=1897.659 E(ELEC)=-27400.511 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=72.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21624.326 grad(E)=1.058 E(BOND)=687.952 E(ANGL)=230.212 | | E(DIHE)=2825.116 E(IMPR)=60.060 E(VDW )=1899.789 E(ELEC)=-27403.975 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=73.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21624.337 grad(E)=0.980 E(BOND)=687.939 E(ANGL)=230.222 | | E(DIHE)=2825.126 E(IMPR)=59.969 E(VDW )=1899.634 E(ELEC)=-27403.730 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=73.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21625.860 grad(E)=1.088 E(BOND)=687.116 E(ANGL)=229.875 | | E(DIHE)=2824.866 E(IMPR)=60.121 E(VDW )=1901.684 E(ELEC)=-27406.198 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=73.317 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21625.934 grad(E)=0.877 E(BOND)=687.204 E(ANGL)=229.896 | | E(DIHE)=2824.911 E(IMPR)=59.861 E(VDW )=1901.312 E(ELEC)=-27405.760 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=73.291 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.713 grad(E)=0.580 E(BOND)=686.369 E(ANGL)=229.786 | | E(DIHE)=2824.766 E(IMPR)=59.439 E(VDW )=1902.693 E(ELEC)=-27407.446 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=73.325 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21628.028 grad(E)=0.768 E(BOND)=686.098 E(ANGL)=229.879 | | E(DIHE)=2824.683 E(IMPR)=59.517 E(VDW )=1903.592 E(ELEC)=-27408.510 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=73.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21629.562 grad(E)=1.012 E(BOND)=686.023 E(ANGL)=229.840 | | E(DIHE)=2824.537 E(IMPR)=59.780 E(VDW )=1905.503 E(ELEC)=-27411.943 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=73.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21629.565 grad(E)=0.970 E(BOND)=686.011 E(ANGL)=229.832 | | E(DIHE)=2824.543 E(IMPR)=59.731 E(VDW )=1905.422 E(ELEC)=-27411.802 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=73.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21630.660 grad(E)=1.003 E(BOND)=686.310 E(ANGL)=229.902 | | E(DIHE)=2824.410 E(IMPR)=59.974 E(VDW )=1907.338 E(ELEC)=-27415.316 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=73.406 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21630.759 grad(E)=0.749 E(BOND)=686.182 E(ANGL)=229.845 | | E(DIHE)=2824.438 E(IMPR)=59.689 E(VDW )=1906.904 E(ELEC)=-27414.532 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=73.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-21631.901 grad(E)=0.536 E(BOND)=685.904 E(ANGL)=229.583 | | E(DIHE)=2824.434 E(IMPR)=59.488 E(VDW )=1907.788 E(ELEC)=-27415.870 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=73.447 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.548 grad(E)=0.726 E(BOND)=685.815 E(ANGL)=229.403 | | E(DIHE)=2824.436 E(IMPR)=59.661 E(VDW )=1909.152 E(ELEC)=-27417.881 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=73.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0004 ----------------------- | Etotal =-21634.457 grad(E)=0.673 E(BOND)=685.431 E(ANGL)=228.787 | | E(DIHE)=2824.624 E(IMPR)=59.210 E(VDW )=1911.059 E(ELEC)=-27420.575 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=73.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-21634.494 grad(E)=0.771 E(BOND)=685.453 E(ANGL)=228.744 | | E(DIHE)=2824.657 E(IMPR)=59.252 E(VDW )=1911.373 E(ELEC)=-27421.005 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=73.729 | | 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= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-21635.805 grad(E)=1.216 E(BOND)=686.636 E(ANGL)=228.882 | | E(DIHE)=2824.549 E(IMPR)=59.485 E(VDW )=1913.656 E(ELEC)=-27426.202 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=73.954 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-21635.961 grad(E)=0.897 E(BOND)=686.243 E(ANGL)=228.777 | | E(DIHE)=2824.572 E(IMPR)=59.143 E(VDW )=1913.083 E(ELEC)=-27424.926 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=73.897 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.154 grad(E)=0.905 E(BOND)=687.539 E(ANGL)=229.077 | | E(DIHE)=2824.454 E(IMPR)=59.156 E(VDW )=1914.861 E(ELEC)=-27429.541 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=74.071 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21637.197 grad(E)=0.749 E(BOND)=687.292 E(ANGL)=229.000 | | E(DIHE)=2824.471 E(IMPR)=59.004 E(VDW )=1914.576 E(ELEC)=-27428.815 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=74.044 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-21638.427 grad(E)=0.514 E(BOND)=687.739 E(ANGL)=228.956 | | E(DIHE)=2824.502 E(IMPR)=58.843 E(VDW )=1915.674 E(ELEC)=-27431.516 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=74.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-21638.713 grad(E)=0.700 E(BOND)=688.279 E(ANGL)=229.036 | | E(DIHE)=2824.531 E(IMPR)=59.030 E(VDW )=1916.535 E(ELEC)=-27433.584 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=74.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-21639.507 grad(E)=1.214 E(BOND)=688.375 E(ANGL)=228.726 | | E(DIHE)=2824.472 E(IMPR)=59.671 E(VDW )=1918.336 E(ELEC)=-27436.554 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=74.184 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21639.660 grad(E)=0.842 E(BOND)=688.283 E(ANGL)=228.774 | | E(DIHE)=2824.487 E(IMPR)=59.225 E(VDW )=1917.813 E(ELEC)=-27435.705 | | E(HARM)=0.000 E(CDIH)=3.278 E(NCS )=0.000 E(NOE )=74.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21640.847 grad(E)=0.569 E(BOND)=688.157 E(ANGL)=228.534 | | E(DIHE)=2824.342 E(IMPR)=59.175 E(VDW )=1919.098 E(ELEC)=-27437.520 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=74.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21640.928 grad(E)=0.706 E(BOND)=688.193 E(ANGL)=228.503 | | E(DIHE)=2824.295 E(IMPR)=59.336 E(VDW )=1919.541 E(ELEC)=-27438.133 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=74.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.175 grad(E)=0.530 E(BOND)=688.238 E(ANGL)=228.486 | | E(DIHE)=2824.121 E(IMPR)=59.322 E(VDW )=1920.820 E(ELEC)=-27440.300 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=73.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21642.419 grad(E)=0.749 E(BOND)=688.430 E(ANGL)=228.583 | | E(DIHE)=2824.009 E(IMPR)=59.613 E(VDW )=1921.704 E(ELEC)=-27441.764 | | E(HARM)=0.000 E(CDIH)=3.246 E(NCS )=0.000 E(NOE )=73.760 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-21643.608 grad(E)=0.913 E(BOND)=688.752 E(ANGL)=228.894 | | E(DIHE)=2823.949 E(IMPR)=59.846 E(VDW )=1924.183 E(ELEC)=-27445.937 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=73.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21643.659 grad(E)=0.749 E(BOND)=688.643 E(ANGL)=228.804 | | E(DIHE)=2823.958 E(IMPR)=59.660 E(VDW )=1923.760 E(ELEC)=-27445.237 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=73.492 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21644.748 grad(E)=0.772 E(BOND)=688.503 E(ANGL)=228.971 | | E(DIHE)=2824.116 E(IMPR)=59.604 E(VDW )=1925.932 E(ELEC)=-27448.450 | | E(HARM)=0.000 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=73.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-21644.764 grad(E)=0.684 E(BOND)=688.489 E(ANGL)=228.934 | | E(DIHE)=2824.098 E(IMPR)=59.529 E(VDW )=1925.694 E(ELEC)=-27448.103 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=73.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.864 grad(E)=0.591 E(BOND)=688.077 E(ANGL)=228.911 | | E(DIHE)=2824.208 E(IMPR)=59.302 E(VDW )=1927.225 E(ELEC)=-27450.100 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=73.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-21645.910 grad(E)=0.718 E(BOND)=688.035 E(ANGL)=228.945 | | E(DIHE)=2824.238 E(IMPR)=59.365 E(VDW )=1927.613 E(ELEC)=-27450.597 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=73.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21646.639 grad(E)=0.959 E(BOND)=687.666 E(ANGL)=228.912 | | E(DIHE)=2824.275 E(IMPR)=59.546 E(VDW )=1929.466 E(ELEC)=-27452.955 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=73.217 | | 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= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21646.750 grad(E)=0.675 E(BOND)=687.715 E(ANGL)=228.886 | | E(DIHE)=2824.263 E(IMPR)=59.285 E(VDW )=1928.966 E(ELEC)=-27452.327 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=73.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21647.784 grad(E)=0.497 E(BOND)=687.649 E(ANGL)=228.854 | | E(DIHE)=2824.141 E(IMPR)=59.241 E(VDW )=1930.188 E(ELEC)=-27454.341 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21647.988 grad(E)=0.695 E(BOND)=687.764 E(ANGL)=228.926 | | E(DIHE)=2824.062 E(IMPR)=59.434 E(VDW )=1931.032 E(ELEC)=-27455.710 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=73.306 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21648.488 grad(E)=1.263 E(BOND)=688.363 E(ANGL)=229.181 | | E(DIHE)=2824.019 E(IMPR)=60.169 E(VDW )=1933.280 E(ELEC)=-27460.131 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=73.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21648.763 grad(E)=0.749 E(BOND)=688.073 E(ANGL)=229.040 | | E(DIHE)=2824.033 E(IMPR)=59.559 E(VDW )=1932.434 E(ELEC)=-27458.483 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=73.387 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21649.823 grad(E)=0.463 E(BOND)=688.508 E(ANGL)=229.160 | | E(DIHE)=2824.123 E(IMPR)=59.315 E(VDW )=1933.891 E(ELEC)=-27461.490 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=73.466 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21649.989 grad(E)=0.589 E(BOND)=688.900 E(ANGL)=229.326 | | E(DIHE)=2824.178 E(IMPR)=59.363 E(VDW )=1934.746 E(ELEC)=-27463.228 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=73.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21651.051 grad(E)=0.435 E(BOND)=689.224 E(ANGL)=229.188 | | E(DIHE)=2824.159 E(IMPR)=59.151 E(VDW )=1936.209 E(ELEC)=-27465.687 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=73.523 | | 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= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-21651.266 grad(E)=0.612 E(BOND)=689.621 E(ANGL)=229.209 | | E(DIHE)=2824.156 E(IMPR)=59.201 E(VDW )=1937.240 E(ELEC)=-27467.392 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=73.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-21652.274 grad(E)=0.857 E(BOND)=689.559 E(ANGL)=229.506 | | E(DIHE)=2823.990 E(IMPR)=59.142 E(VDW )=1939.808 E(ELEC)=-27470.882 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=73.442 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21652.321 grad(E)=0.700 E(BOND)=689.515 E(ANGL)=229.418 | | E(DIHE)=2824.016 E(IMPR)=59.032 E(VDW )=1939.355 E(ELEC)=-27470.275 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=73.457 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.964 grad(E)=0.978 E(BOND)=689.418 E(ANGL)=229.771 | | E(DIHE)=2823.991 E(IMPR)=59.236 E(VDW )=1941.589 E(ELEC)=-27473.482 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=73.336 | | 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 =-21653.080 grad(E)=0.676 E(BOND)=689.395 E(ANGL)=229.639 | | E(DIHE)=2823.997 E(IMPR)=58.975 E(VDW )=1940.957 E(ELEC)=-27472.584 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=73.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21654.028 grad(E)=0.459 E(BOND)=689.453 E(ANGL)=229.752 | | E(DIHE)=2824.072 E(IMPR)=58.859 E(VDW )=1942.493 E(ELEC)=-27475.108 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=73.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21654.152 grad(E)=0.600 E(BOND)=689.588 E(ANGL)=229.879 | | E(DIHE)=2824.115 E(IMPR)=58.971 E(VDW )=1943.295 E(ELEC)=-27476.407 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=73.224 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-21655.042 grad(E)=0.754 E(BOND)=689.888 E(ANGL)=229.676 | | E(DIHE)=2824.142 E(IMPR)=59.293 E(VDW )=1944.983 E(ELEC)=-27479.319 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=73.150 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21655.045 grad(E)=0.796 E(BOND)=689.915 E(ANGL)=229.671 | | E(DIHE)=2824.144 E(IMPR)=59.339 E(VDW )=1945.078 E(ELEC)=-27479.481 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=73.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21655.983 grad(E)=0.557 E(BOND)=690.133 E(ANGL)=229.449 | | E(DIHE)=2824.119 E(IMPR)=59.350 E(VDW )=1946.791 E(ELEC)=-27482.068 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=73.127 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21655.985 grad(E)=0.586 E(BOND)=690.155 E(ANGL)=229.444 | | E(DIHE)=2824.118 E(IMPR)=59.378 E(VDW )=1946.884 E(ELEC)=-27482.205 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=73.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21656.759 grad(E)=0.411 E(BOND)=689.597 E(ANGL)=229.248 | | E(DIHE)=2824.118 E(IMPR)=59.230 E(VDW )=1947.812 E(ELEC)=-27483.081 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=73.192 | | 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= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-21657.054 grad(E)=0.570 E(BOND)=689.172 E(ANGL)=229.152 | | E(DIHE)=2824.123 E(IMPR)=59.280 E(VDW )=1948.852 E(ELEC)=-27484.042 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=73.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-21657.870 grad(E)=0.737 E(BOND)=688.691 E(ANGL)=229.102 | | E(DIHE)=2824.383 E(IMPR)=59.024 E(VDW )=1950.516 E(ELEC)=-27486.216 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=73.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21657.903 grad(E)=0.608 E(BOND)=688.730 E(ANGL)=229.087 | | E(DIHE)=2824.339 E(IMPR)=58.968 E(VDW )=1950.237 E(ELEC)=-27485.858 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=73.446 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21658.697 grad(E)=0.653 E(BOND)=689.079 E(ANGL)=229.181 | | E(DIHE)=2824.529 E(IMPR)=58.843 E(VDW )=1951.432 E(ELEC)=-27488.504 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=73.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21658.700 grad(E)=0.612 E(BOND)=689.045 E(ANGL)=229.167 | | E(DIHE)=2824.517 E(IMPR)=58.822 E(VDW )=1951.357 E(ELEC)=-27488.342 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=73.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-21659.499 grad(E)=0.603 E(BOND)=689.584 E(ANGL)=229.203 | | E(DIHE)=2824.569 E(IMPR)=58.741 E(VDW )=1952.422 E(ELEC)=-27490.866 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=73.743 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21659.499 grad(E)=0.604 E(BOND)=689.586 E(ANGL)=229.204 | | E(DIHE)=2824.569 E(IMPR)=58.742 E(VDW )=1952.424 E(ELEC)=-27490.872 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=73.744 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21660.128 grad(E)=0.794 E(BOND)=689.762 E(ANGL)=229.037 | | E(DIHE)=2824.471 E(IMPR)=59.006 E(VDW )=1953.484 E(ELEC)=-27492.808 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=73.812 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21660.151 grad(E)=0.662 E(BOND)=689.711 E(ANGL)=229.049 | | E(DIHE)=2824.486 E(IMPR)=58.884 E(VDW )=1953.314 E(ELEC)=-27492.503 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=73.801 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21660.946 grad(E)=0.439 E(BOND)=689.709 E(ANGL)=228.867 | | E(DIHE)=2824.378 E(IMPR)=58.797 E(VDW )=1954.208 E(ELEC)=-27493.830 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=73.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-21660.987 grad(E)=0.530 E(BOND)=689.756 E(ANGL)=228.847 | | E(DIHE)=2824.349 E(IMPR)=58.868 E(VDW )=1954.465 E(ELEC)=-27494.205 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=73.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.719 grad(E)=0.449 E(BOND)=689.895 E(ANGL)=228.780 | | E(DIHE)=2824.340 E(IMPR)=58.807 E(VDW )=1955.096 E(ELEC)=-27495.485 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=73.741 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21661.833 grad(E)=0.638 E(BOND)=690.068 E(ANGL)=228.801 | | E(DIHE)=2824.337 E(IMPR)=58.910 E(VDW )=1955.466 E(ELEC)=-27496.219 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=73.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21662.264 grad(E)=0.851 E(BOND)=690.814 E(ANGL)=229.055 | | E(DIHE)=2824.325 E(IMPR)=59.050 E(VDW )=1956.498 E(ELEC)=-27498.635 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=73.528 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-21662.400 grad(E)=0.533 E(BOND)=690.523 E(ANGL)=228.940 | | E(DIHE)=2824.328 E(IMPR)=58.812 E(VDW )=1956.155 E(ELEC)=-27497.843 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=73.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.015 grad(E)=0.371 E(BOND)=690.675 E(ANGL)=229.037 | | E(DIHE)=2824.296 E(IMPR)=58.698 E(VDW )=1956.677 E(ELEC)=-27498.989 | | E(HARM)=0.000 E(CDIH)=3.114 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.272 grad(E)=0.503 E(BOND)=691.018 E(ANGL)=229.255 | | E(DIHE)=2824.263 E(IMPR)=58.741 E(VDW )=1957.307 E(ELEC)=-27500.343 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=73.352 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-21664.067 grad(E)=0.524 E(BOND)=690.742 E(ANGL)=229.204 | | E(DIHE)=2824.344 E(IMPR)=58.672 E(VDW )=1958.132 E(ELEC)=-27501.513 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=73.219 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21664.068 grad(E)=0.539 E(BOND)=690.741 E(ANGL)=229.206 | | E(DIHE)=2824.347 E(IMPR)=58.681 E(VDW )=1958.155 E(ELEC)=-27501.546 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=73.215 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21664.565 grad(E)=0.894 E(BOND)=690.459 E(ANGL)=228.882 | | E(DIHE)=2824.503 E(IMPR)=58.907 E(VDW )=1958.861 E(ELEC)=-27502.512 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=73.219 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-21664.646 grad(E)=0.635 E(BOND)=690.492 E(ANGL)=228.942 | | E(DIHE)=2824.460 E(IMPR)=58.710 E(VDW )=1958.666 E(ELEC)=-27502.251 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=73.218 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.287 grad(E)=0.448 E(BOND)=690.371 E(ANGL)=228.724 | | E(DIHE)=2824.584 E(IMPR)=58.586 E(VDW )=1959.100 E(ELEC)=-27503.059 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=73.290 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21665.295 grad(E)=0.496 E(BOND)=690.371 E(ANGL)=228.708 | | E(DIHE)=2824.599 E(IMPR)=58.612 E(VDW )=1959.153 E(ELEC)=-27503.156 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=73.299 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.871 grad(E)=0.386 E(BOND)=690.283 E(ANGL)=228.809 | | E(DIHE)=2824.621 E(IMPR)=58.493 E(VDW )=1959.404 E(ELEC)=-27504.004 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=73.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.035 grad(E)=0.577 E(BOND)=690.316 E(ANGL)=228.972 | | E(DIHE)=2824.644 E(IMPR)=58.531 E(VDW )=1959.634 E(ELEC)=-27504.751 | | E(HARM)=0.000 E(CDIH)=3.146 E(NCS )=0.000 E(NOE )=73.474 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21666.317 grad(E)=0.888 E(BOND)=690.358 E(ANGL)=229.344 | | E(DIHE)=2824.652 E(IMPR)=58.652 E(VDW )=1960.149 E(ELEC)=-27506.258 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=73.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21666.492 grad(E)=0.508 E(BOND)=690.297 E(ANGL)=229.174 | | E(DIHE)=2824.648 E(IMPR)=58.405 E(VDW )=1959.949 E(ELEC)=-27505.685 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=73.572 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.045 grad(E)=0.347 E(BOND)=690.067 E(ANGL)=229.021 | | E(DIHE)=2824.677 E(IMPR)=58.345 E(VDW )=1960.158 E(ELEC)=-27506.067 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=73.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.265 grad(E)=0.466 E(BOND)=689.955 E(ANGL)=228.939 | | E(DIHE)=2824.715 E(IMPR)=58.421 E(VDW )=1960.406 E(ELEC)=-27506.498 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=73.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21667.943 grad(E)=0.470 E(BOND)=689.799 E(ANGL)=228.397 | | E(DIHE)=2824.749 E(IMPR)=58.549 E(VDW )=1960.734 E(ELEC)=-27507.033 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=73.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21667.946 grad(E)=0.497 E(BOND)=689.800 E(ANGL)=228.371 | | E(DIHE)=2824.751 E(IMPR)=58.576 E(VDW )=1960.755 E(ELEC)=-27507.065 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=73.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21668.527 grad(E)=0.655 E(BOND)=689.977 E(ANGL)=228.214 | | E(DIHE)=2824.641 E(IMPR)=58.787 E(VDW )=1961.217 E(ELEC)=-27508.238 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=73.688 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21668.540 grad(E)=0.569 E(BOND)=689.933 E(ANGL)=228.220 | | E(DIHE)=2824.654 E(IMPR)=58.713 E(VDW )=1961.157 E(ELEC)=-27508.090 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=73.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.966 grad(E)=0.661 E(BOND)=690.299 E(ANGL)=228.323 | | E(DIHE)=2824.575 E(IMPR)=58.874 E(VDW )=1961.651 E(ELEC)=-27509.494 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=73.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.003 grad(E)=0.501 E(BOND)=690.197 E(ANGL)=228.287 | | E(DIHE)=2824.592 E(IMPR)=58.747 E(VDW )=1961.540 E(ELEC)=-27509.186 | | E(HARM)=0.000 E(CDIH)=3.185 E(NCS )=0.000 E(NOE )=73.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.508 grad(E)=0.357 E(BOND)=690.406 E(ANGL)=228.344 | | E(DIHE)=2824.594 E(IMPR)=58.683 E(VDW )=1961.856 E(ELEC)=-27510.129 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=73.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21669.614 grad(E)=0.491 E(BOND)=690.633 E(ANGL)=228.431 | | E(DIHE)=2824.597 E(IMPR)=58.751 E(VDW )=1962.087 E(ELEC)=-27510.799 | | E(HARM)=0.000 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=73.523 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21670.008 grad(E)=0.674 E(BOND)=690.825 E(ANGL)=228.397 | | E(DIHE)=2824.583 E(IMPR)=58.874 E(VDW )=1962.517 E(ELEC)=-27511.809 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=73.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21670.055 grad(E)=0.495 E(BOND)=690.752 E(ANGL)=228.389 | | E(DIHE)=2824.585 E(IMPR)=58.746 E(VDW )=1962.409 E(ELEC)=-27511.561 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=73.461 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.631 grad(E)=0.365 E(BOND)=690.551 E(ANGL)=228.253 | | E(DIHE)=2824.543 E(IMPR)=58.601 E(VDW )=1962.687 E(ELEC)=-27511.868 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=73.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-21670.690 grad(E)=0.476 E(BOND)=690.523 E(ANGL)=228.231 | | E(DIHE)=2824.526 E(IMPR)=58.621 E(VDW )=1962.813 E(ELEC)=-27512.000 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=73.416 | | 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= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-21671.118 grad(E)=0.689 E(BOND)=690.257 E(ANGL)=228.291 | | E(DIHE)=2824.450 E(IMPR)=58.724 E(VDW )=1963.153 E(ELEC)=-27512.530 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=73.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-21671.151 grad(E)=0.535 E(BOND)=690.290 E(ANGL)=228.263 | | E(DIHE)=2824.465 E(IMPR)=58.621 E(VDW )=1963.079 E(ELEC)=-27512.420 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=73.401 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21671.674 grad(E)=0.372 E(BOND)=690.272 E(ANGL)=228.427 | | E(DIHE)=2824.406 E(IMPR)=58.548 E(VDW )=1963.331 E(ELEC)=-27513.176 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=73.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21671.683 grad(E)=0.420 E(BOND)=690.287 E(ANGL)=228.465 | | E(DIHE)=2824.398 E(IMPR)=58.573 E(VDW )=1963.371 E(ELEC)=-27513.290 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=73.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.151 grad(E)=0.317 E(BOND)=690.438 E(ANGL)=228.471 | | E(DIHE)=2824.392 E(IMPR)=58.577 E(VDW )=1963.461 E(ELEC)=-27514.060 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=73.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21672.260 grad(E)=0.452 E(BOND)=690.635 E(ANGL)=228.527 | | E(DIHE)=2824.390 E(IMPR)=58.683 E(VDW )=1963.535 E(ELEC)=-27514.649 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=73.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21672.456 grad(E)=0.896 E(BOND)=690.544 E(ANGL)=228.366 | | E(DIHE)=2824.454 E(IMPR)=58.974 E(VDW )=1963.749 E(ELEC)=-27515.277 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=73.530 | | 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= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-21672.607 grad(E)=0.512 E(BOND)=690.544 E(ANGL)=228.407 | | E(DIHE)=2824.427 E(IMPR)=58.697 E(VDW )=1963.661 E(ELEC)=-27515.030 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=73.504 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.044 grad(E)=0.344 E(BOND)=690.261 E(ANGL)=228.274 | | E(DIHE)=2824.447 E(IMPR)=58.587 E(VDW )=1963.837 E(ELEC)=-27515.162 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=73.519 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-21673.075 grad(E)=0.424 E(BOND)=690.194 E(ANGL)=228.247 | | E(DIHE)=2824.455 E(IMPR)=58.615 E(VDW )=1963.900 E(ELEC)=-27515.207 | | E(HARM)=0.000 E(CDIH)=3.197 E(NCS )=0.000 E(NOE )=73.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21673.525 grad(E)=0.301 E(BOND)=690.042 E(ANGL)=228.278 | | E(DIHE)=2824.399 E(IMPR)=58.508 E(VDW )=1964.128 E(ELEC)=-27515.526 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=73.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-21673.611 grad(E)=0.408 E(BOND)=690.005 E(ANGL)=228.339 | | E(DIHE)=2824.365 E(IMPR)=58.533 E(VDW )=1964.284 E(ELEC)=-27515.737 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=73.439 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21674.089 grad(E)=0.525 E(BOND)=690.568 E(ANGL)=228.603 | | E(DIHE)=2824.319 E(IMPR)=58.528 E(VDW )=1964.625 E(ELEC)=-27517.194 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=73.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21674.089 grad(E)=0.505 E(BOND)=690.541 E(ANGL)=228.589 | | E(DIHE)=2824.320 E(IMPR)=58.518 E(VDW )=1964.612 E(ELEC)=-27517.138 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=73.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21674.405 grad(E)=0.568 E(BOND)=691.198 E(ANGL)=228.884 | | E(DIHE)=2824.311 E(IMPR)=58.542 E(VDW )=1964.978 E(ELEC)=-27518.675 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=73.201 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21674.446 grad(E)=0.410 E(BOND)=691.008 E(ANGL)=228.794 | | E(DIHE)=2824.313 E(IMPR)=58.456 E(VDW )=1964.883 E(ELEC)=-27518.286 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=73.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21674.820 grad(E)=0.291 E(BOND)=690.930 E(ANGL)=228.704 | | E(DIHE)=2824.350 E(IMPR)=58.454 E(VDW )=1965.051 E(ELEC)=-27518.659 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=73.198 | | 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= 184 ------ stepsize= 0.0002 ----------------------- | Etotal =-21674.979 grad(E)=0.402 E(BOND)=690.942 E(ANGL)=228.656 | | E(DIHE)=2824.397 E(IMPR)=58.561 E(VDW )=1965.258 E(ELEC)=-27519.104 | | E(HARM)=0.000 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=73.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0004 ----------------------- | Etotal =-21675.377 grad(E)=0.595 E(BOND)=690.844 E(ANGL)=228.428 | | E(DIHE)=2824.365 E(IMPR)=58.741 E(VDW )=1965.546 E(ELEC)=-27519.585 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=73.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-21675.395 grad(E)=0.491 E(BOND)=690.842 E(ANGL)=228.455 | | E(DIHE)=2824.370 E(IMPR)=58.660 E(VDW )=1965.496 E(ELEC)=-27519.504 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=73.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21675.720 grad(E)=0.559 E(BOND)=691.040 E(ANGL)=228.335 | | E(DIHE)=2824.331 E(IMPR)=58.774 E(VDW )=1965.683 E(ELEC)=-27520.190 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=73.138 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21675.736 grad(E)=0.452 E(BOND)=690.990 E(ANGL)=228.348 | | E(DIHE)=2824.338 E(IMPR)=58.703 E(VDW )=1965.648 E(ELEC)=-27520.067 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=73.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21676.136 grad(E)=0.302 E(BOND)=691.264 E(ANGL)=228.271 | | E(DIHE)=2824.324 E(IMPR)=58.706 E(VDW )=1965.742 E(ELEC)=-27520.803 | | E(HARM)=0.000 E(CDIH)=3.177 E(NCS )=0.000 E(NOE )=73.182 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21676.197 grad(E)=0.393 E(BOND)=691.465 E(ANGL)=228.254 | | E(DIHE)=2824.318 E(IMPR)=58.796 E(VDW )=1965.798 E(ELEC)=-27521.220 | | E(HARM)=0.000 E(CDIH)=3.184 E(NCS )=0.000 E(NOE )=73.209 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21676.621 grad(E)=0.357 E(BOND)=691.531 E(ANGL)=228.138 | | E(DIHE)=2824.298 E(IMPR)=58.899 E(VDW )=1965.918 E(ELEC)=-27521.914 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=73.337 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-21676.648 grad(E)=0.451 E(BOND)=691.586 E(ANGL)=228.122 | | E(DIHE)=2824.293 E(IMPR)=58.983 E(VDW )=1965.959 E(ELEC)=-27522.139 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=73.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-21676.814 grad(E)=0.689 E(BOND)=691.410 E(ANGL)=227.920 | | E(DIHE)=2824.318 E(IMPR)=59.267 E(VDW )=1966.063 E(ELEC)=-27522.534 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=73.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-21676.925 grad(E)=0.392 E(BOND)=691.452 E(ANGL)=227.980 | | E(DIHE)=2824.308 E(IMPR)=59.031 E(VDW )=1966.021 E(ELEC)=-27522.383 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=73.498 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21677.250 grad(E)=0.278 E(BOND)=691.155 E(ANGL)=227.808 | | E(DIHE)=2824.328 E(IMPR)=58.956 E(VDW )=1966.029 E(ELEC)=-27522.284 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=73.579 | | 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= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-21677.383 grad(E)=0.377 E(BOND)=690.898 E(ANGL)=227.661 | | E(DIHE)=2824.354 E(IMPR)=58.956 E(VDW )=1966.044 E(ELEC)=-27522.166 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=73.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21677.707 grad(E)=0.546 E(BOND)=690.861 E(ANGL)=227.688 | | E(DIHE)=2824.303 E(IMPR)=58.993 E(VDW )=1965.996 E(ELEC)=-27522.518 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=73.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21677.723 grad(E)=0.447 E(BOND)=690.852 E(ANGL)=227.673 | | E(DIHE)=2824.312 E(IMPR)=58.942 E(VDW )=1966.003 E(ELEC)=-27522.457 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=73.739 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21678.077 grad(E)=0.376 E(BOND)=691.038 E(ANGL)=227.843 | | E(DIHE)=2824.303 E(IMPR)=58.797 E(VDW )=1965.966 E(ELEC)=-27522.985 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.746 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-21678.077 grad(E)=0.391 E(BOND)=691.049 E(ANGL)=227.853 | | E(DIHE)=2824.303 E(IMPR)=58.799 E(VDW )=1965.965 E(ELEC)=-27523.007 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | 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 | ------------------------------------------------------------------------------- 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= 2.757 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.657 E(NOE)= 21.551 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.757 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.657 E(NOE)= 21.551 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.757 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.657 E(NOE)= 21.551 NOEPRI: RMS diff. = 0.032, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.757 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.657 E(NOE)= 21.551 NOEPRI: RMS diff. = 0.032, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.956 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.246 E(NOE)= 3.014 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.383 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.243 E(NOE)= 2.949 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.201 E(NOE)= 2.016 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.201 E(NOE)= 2.020 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.757 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.657 E(NOE)= 21.551 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.321 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.221 E(NOE)= 2.432 NOEPRI: RMS diff. = 0.032, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.922 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.122 E(NOE)= 0.742 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.936 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.946 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.146 E(NOE)= 1.062 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.997 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.137 E(NOE)= 0.936 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.978 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.118 E(NOE)= 0.692 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.956 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.246 E(NOE)= 3.014 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.246 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.569 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.119 E(NOE)= 0.707 ========== 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)= 2.949 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.251 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.141 E(NOE)= 0.990 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.608 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.158 E(NOE)= 1.245 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.487 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.187 E(NOE)= 1.751 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.679 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.159 E(NOE)= 1.263 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.563 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.113 E(NOE)= 0.637 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.468 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.198 E(NOE)= 1.967 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.655 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.105 E(NOE)= 0.555 ========== 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)= 0.518 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.528 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.108 E(NOE)= 0.587 ========== 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)= 1.282 ========== spectrum 1 restraint 524 ========== set-i-atoms 24 VAL HG21 24 VAL HG22 24 VAL HG23 set-j-atoms 28 ASN HD22 R= 7.804 NOE= 0.00 (- 0.00/+ 7.69) Delta= -0.114 E(NOE)= 0.648 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.591 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.537 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.485 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.125 E(NOE)= 0.787 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.758 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.459 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.159 E(NOE)= 1.260 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.201 E(NOE)= 2.016 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.501 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.201 E(NOE)= 2.020 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.638 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.158 E(NOE)= 1.251 ========== 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)= 0.833 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.418 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.178 E(NOE)= 1.576 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.804 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.569 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.119 E(NOE)= 0.705 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.220 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.180 E(NOE)= 1.626 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.529 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.179 E(NOE)= 1.602 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.757 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.657 E(NOE)= 21.551 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.321 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.221 E(NOE)= 2.432 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.228 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.128 E(NOE)= 0.815 NOEPRI: RMS diff. = 0.032, #(violat.> 0.1)= 37 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.1)= 37 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 37.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.316973E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.534 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.534073 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 0 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187409E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 0.000000E+00 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 N | 9 CA | 9 HA ) 103.008 108.051 -5.043 0.387 50.000 ( 9 CB | 9 CA | 9 C ) 115.466 110.109 5.357 2.185 250.000 ( 15 N | 15 CA | 15 C ) 105.908 111.140 -5.232 2.085 250.000 ( 17 N | 17 CA | 17 HA ) 102.092 108.051 -5.959 0.541 50.000 ( 17 HA | 17 CA | 17 C ) 103.405 108.991 -5.587 0.475 50.000 ( 30 HN | 30 N | 30 CA ) 114.038 119.237 -5.199 0.412 50.000 ( 31 HN | 31 N | 31 CA ) 113.618 119.237 -5.618 0.481 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.747 109.283 -5.536 0.467 50.000 ( 30 C | 31 N | 31 HN ) 124.387 119.249 5.138 0.402 50.000 ( 38 HN | 38 N | 38 CA ) 112.900 119.237 -6.337 0.612 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.186 108.693 5.493 0.460 50.000 ( 40 N | 40 CA | 40 C ) 105.465 111.140 -5.674 2.452 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 101.438 109.500 -8.062 0.990 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.837 120.002 -5.164 0.406 50.000 ( 74 HN | 74 N | 74 CA ) 113.735 119.237 -5.502 0.461 50.000 ( 80 HN | 80 N | 80 CA ) 113.704 119.237 -5.532 0.466 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.924 109.283 -7.359 0.825 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 119.313 125.505 -6.192 0.584 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 118.482 125.190 -6.707 0.685 50.000 ( 123 HN | 123 N | 123 CA ) 113.851 119.237 -5.386 0.442 50.000 ( 123 CB | 123 CG | 123 HG ) 100.710 109.249 -8.539 1.110 50.000 ( 122 C | 123 N | 123 HN ) 124.368 119.249 5.120 0.399 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.014 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01359 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -174.423 180.000 -5.577 0.947 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 172.603 180.000 7.397 1.667 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -173.165 180.000 -6.835 1.423 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 171.572 180.000 8.428 2.164 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.800 180.000 -6.200 1.171 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -168.496 180.000 -11.504 4.031 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.608 180.000 -5.392 0.886 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.077 180.000 -6.923 1.460 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -174.602 180.000 -5.398 0.888 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 173.526 180.000 6.474 1.277 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 173.184 180.000 6.816 1.415 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -171.122 180.000 -8.878 2.401 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -172.677 180.000 -7.323 1.633 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) 174.847 180.000 5.153 0.809 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.209 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.20921 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3948 atoms have been selected out of 5908 SELRPN: 3948 atoms have been selected out of 5908 SELRPN: 3948 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5908 SELRPN: 1960 atoms have been selected out of 5908 SELRPN: 1960 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11844 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21839.640 grad(E)=2.531 E(BOND)=691.049 E(ANGL)=122.790 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1965.965 E(ELEC)=-27523.007 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | 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 776651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3624 ----------------------- | Etotal =8320.037 grad(E)=126.918 E(BOND)=10052.247 E(ANGL)=20379.246 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=2448.076 E(ELEC)=-27463.095 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0006 ----------------------- | Etotal =-21839.723 grad(E)=2.533 E(BOND)=691.089 E(ANGL)=122.676 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1965.840 E(ELEC)=-27522.891 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-21839.865 grad(E)=2.531 E(BOND)=691.297 E(ANGL)=122.685 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1965.693 E(ELEC)=-27523.101 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0010 ----------------------- | Etotal =-21840.030 grad(E)=2.539 E(BOND)=692.020 E(ANGL)=122.760 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1965.304 E(ELEC)=-27523.677 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21840.555 grad(E)=2.533 E(BOND)=692.030 E(ANGL)=122.715 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1964.798 E(ELEC)=-27523.660 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0014 ----------------------- | Etotal =-21841.080 grad(E)=2.531 E(BOND)=692.462 E(ANGL)=122.695 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1963.786 E(ELEC)=-27523.585 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0020 ----------------------- | Etotal =-21840.792 grad(E)=2.596 E(BOND)=689.019 E(ANGL)=122.453 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1963.276 E(ELEC)=-27519.103 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-21841.194 grad(E)=2.534 E(BOND)=691.197 E(ANGL)=122.468 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1963.603 E(ELEC)=-27522.025 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21841.369 grad(E)=2.530 E(BOND)=690.302 E(ANGL)=122.643 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1963.473 E(ELEC)=-27521.349 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-21841.436 grad(E)=2.532 E(BOND)=689.397 E(ANGL)=122.873 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1963.336 E(ELEC)=-27520.604 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0008 ----------------------- | Etotal =-21841.718 grad(E)=2.531 E(BOND)=689.530 E(ANGL)=122.959 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1963.275 E(ELEC)=-27521.045 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0032 ----------------------- | Etotal =-21842.229 grad(E)=2.544 E(BOND)=690.446 E(ANGL)=123.405 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1963.146 E(ELEC)=-27522.788 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0011 ----------------------- | Etotal =-21841.703 grad(E)=2.627 E(BOND)=690.027 E(ANGL)=121.697 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1962.991 E(ELEC)=-27519.981 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0004 ----------------------- | Etotal =-21842.527 grad(E)=2.535 E(BOND)=690.135 E(ANGL)=122.469 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1963.052 E(ELEC)=-27521.745 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0004 ----------------------- | Etotal =-21842.686 grad(E)=2.529 E(BOND)=691.147 E(ANGL)=122.636 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1962.964 E(ELEC)=-27522.996 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21842.690 grad(E)=2.529 E(BOND)=691.331 E(ANGL)=122.670 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1962.950 E(ELEC)=-27523.203 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21842.768 grad(E)=2.529 E(BOND)=691.561 E(ANGL)=122.755 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1962.842 E(ELEC)=-27523.488 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0042 ----------------------- | Etotal =-21843.236 grad(E)=2.538 E(BOND)=693.751 E(ANGL)=123.597 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1961.898 E(ELEC)=-27526.046 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0025 ----------------------- | Etotal =-21843.311 grad(E)=2.551 E(BOND)=695.145 E(ANGL)=124.154 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1961.372 E(ELEC)=-27527.545 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-21843.632 grad(E)=2.548 E(BOND)=692.136 E(ANGL)=121.333 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1959.983 E(ELEC)=-27520.647 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21843.730 grad(E)=2.534 E(BOND)=693.058 E(ANGL)=122.136 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1960.415 E(ELEC)=-27522.901 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-21843.882 grad(E)=2.529 E(BOND)=692.288 E(ANGL)=122.387 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1960.124 E(ELEC)=-27522.244 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-21843.893 grad(E)=2.530 E(BOND)=692.042 E(ANGL)=122.488 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1960.022 E(ELEC)=-27522.009 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-21843.999 grad(E)=2.529 E(BOND)=691.308 E(ANGL)=122.839 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1959.791 E(ELEC)=-27521.499 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0010 ----------------------- | Etotal =-21844.082 grad(E)=2.533 E(BOND)=689.941 E(ANGL)=123.567 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1959.336 E(ELEC)=-27520.489 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-21844.246 grad(E)=2.539 E(BOND)=685.868 E(ANGL)=121.862 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1958.582 E(ELEC)=-27514.120 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21844.249 grad(E)=2.536 E(BOND)=686.352 E(ANGL)=122.054 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1958.672 E(ELEC)=-27514.888 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-21844.522 grad(E)=2.532 E(BOND)=686.826 E(ANGL)=122.389 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1958.195 E(ELEC)=-27515.494 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-21844.716 grad(E)=2.536 E(BOND)=687.873 E(ANGL)=123.050 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1957.372 E(ELEC)=-27516.573 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0012 ----------------------- | Etotal =-21845.069 grad(E)=2.533 E(BOND)=692.698 E(ANGL)=122.981 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1956.352 E(ELEC)=-27520.662 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0002 ----------------------- | Etotal =-21845.091 grad(E)=2.530 E(BOND)=691.685 E(ANGL)=122.983 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1956.543 E(ELEC)=-27519.864 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-21845.045 grad(E)=2.548 E(BOND)=690.248 E(ANGL)=121.297 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1956.223 E(ELEC)=-27516.376 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0004 ----------------------- | Etotal =-21845.141 grad(E)=2.530 E(BOND)=691.071 E(ANGL)=122.221 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1956.408 E(ELEC)=-27518.404 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-21845.231 grad(E)=2.530 E(BOND)=691.149 E(ANGL)=122.240 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1956.321 E(ELEC)=-27518.504 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0035 ----------------------- | Etotal =-21845.810 grad(E)=2.532 E(BOND)=691.991 E(ANGL)=122.437 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1955.582 E(ELEC)=-27519.383 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0031 ----------------------- | Etotal =-21845.973 grad(E)=2.539 E(BOND)=692.948 E(ANGL)=122.651 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1954.994 E(ELEC)=-27520.128 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0017 ----------------------- | Etotal =-21844.900 grad(E)=2.647 E(BOND)=690.272 E(ANGL)=123.016 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1954.274 E(ELEC)=-27516.024 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-21846.226 grad(E)=2.534 E(BOND)=691.807 E(ANGL)=122.551 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1954.740 E(ELEC)=-27518.887 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21846.319 grad(E)=2.534 E(BOND)=690.798 E(ANGL)=122.593 | | E(DIHE)=2824.303 E(IMPR)=2.298 E(VDW )=1954.542 E(ELEC)=-27517.816 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | 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 | ------------------------------------------------------------------------------- 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 5908 X-PLOR> vector do (refx=x) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17724 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14986 exclusions, 5043 interactions(1-4) and 9943 GB exclusions NBONDS: found 776738 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 =-24105.761 grad(E)=2.262 E(BOND)=690.798 E(ANGL)=122.593 | | E(DIHE)=564.861 E(IMPR)=2.298 E(VDW )=1954.542 E(ELEC)=-27517.816 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=73.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24114.908 grad(E)=1.919 E(BOND)=687.195 E(ANGL)=123.012 | | E(DIHE)=565.043 E(IMPR)=2.408 E(VDW )=1952.705 E(ELEC)=-27521.310 | | E(HARM)=0.010 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=73.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24135.356 grad(E)=2.341 E(BOND)=684.434 E(ANGL)=130.946 | | E(DIHE)=566.070 E(IMPR)=3.135 E(VDW )=1944.169 E(ELEC)=-27538.254 | | E(HARM)=0.360 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=72.605 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24165.944 grad(E)=1.802 E(BOND)=678.564 E(ANGL)=146.657 | | E(DIHE)=566.036 E(IMPR)=5.223 E(VDW )=1933.441 E(ELEC)=-27565.605 | | E(HARM)=1.589 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=66.444 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24165.993 grad(E)=1.883 E(BOND)=679.156 E(ANGL)=147.575 | | E(DIHE)=566.038 E(IMPR)=5.333 E(VDW )=1933.027 E(ELEC)=-27566.743 | | E(HARM)=1.663 E(CDIH)=1.754 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24191.893 grad(E)=1.533 E(BOND)=675.250 E(ANGL)=153.151 | | E(DIHE)=566.818 E(IMPR)=8.074 E(VDW )=1920.789 E(ELEC)=-27582.944 | | E(HARM)=3.233 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=61.917 | | 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= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24195.274 grad(E)=2.061 E(BOND)=678.553 E(ANGL)=158.517 | | E(DIHE)=567.296 E(IMPR)=9.835 E(VDW )=1915.007 E(ELEC)=-27591.262 | | E(HARM)=4.370 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=59.862 | | 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= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24205.391 grad(E)=2.597 E(BOND)=687.403 E(ANGL)=169.010 | | E(DIHE)=567.916 E(IMPR)=15.842 E(VDW )=1897.595 E(ELEC)=-27612.671 | | E(HARM)=8.518 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=57.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24212.933 grad(E)=1.427 E(BOND)=675.921 E(ANGL)=162.928 | | E(DIHE)=567.639 E(IMPR)=13.253 E(VDW )=1904.066 E(ELEC)=-27604.280 | | E(HARM)=6.632 E(CDIH)=2.792 E(NCS )=0.000 E(NOE )=58.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24224.784 grad(E)=1.087 E(BOND)=674.831 E(ANGL)=160.408 | | E(DIHE)=567.703 E(IMPR)=14.695 E(VDW )=1900.659 E(ELEC)=-27610.031 | | E(HARM)=7.595 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=57.562 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24227.066 grad(E)=1.472 E(BOND)=677.269 E(ANGL)=160.100 | | E(DIHE)=567.762 E(IMPR)=15.737 E(VDW )=1898.541 E(ELEC)=-27613.845 | | E(HARM)=8.352 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=57.221 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24235.693 grad(E)=1.740 E(BOND)=679.851 E(ANGL)=161.683 | | E(DIHE)=568.085 E(IMPR)=18.544 E(VDW )=1895.765 E(ELEC)=-27628.417 | | E(HARM)=10.588 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=56.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-24237.190 grad(E)=1.198 E(BOND)=676.533 E(ANGL)=160.279 | | E(DIHE)=567.984 E(IMPR)=17.717 E(VDW )=1896.454 E(ELEC)=-27624.350 | | E(HARM)=9.891 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=56.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24246.285 grad(E)=0.942 E(BOND)=673.963 E(ANGL)=160.726 | | E(DIHE)=567.900 E(IMPR)=19.063 E(VDW )=1896.741 E(ELEC)=-27633.835 | | E(HARM)=11.134 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=56.453 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-24247.835 grad(E)=1.313 E(BOND)=674.813 E(ANGL)=161.992 | | E(DIHE)=567.863 E(IMPR)=19.948 E(VDW )=1897.041 E(ELEC)=-27639.693 | | E(HARM)=12.009 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=56.386 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24255.873 grad(E)=1.441 E(BOND)=672.771 E(ANGL)=163.271 | | E(DIHE)=568.105 E(IMPR)=22.124 E(VDW )=1898.169 E(ELEC)=-27653.873 | | E(HARM)=14.658 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=56.793 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24256.383 grad(E)=1.137 E(BOND)=671.794 E(ANGL)=162.569 | | E(DIHE)=568.053 E(IMPR)=21.677 E(VDW )=1897.891 E(ELEC)=-27651.094 | | E(HARM)=14.087 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=56.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24264.782 grad(E)=0.884 E(BOND)=670.144 E(ANGL)=162.189 | | E(DIHE)=568.103 E(IMPR)=22.961 E(VDW )=1897.609 E(ELEC)=-27659.903 | | E(HARM)=15.914 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=56.611 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-24265.700 grad(E)=1.138 E(BOND)=671.022 E(ANGL)=162.709 | | E(DIHE)=568.131 E(IMPR)=23.564 E(VDW )=1897.564 E(ELEC)=-27663.802 | | E(HARM)=16.811 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=56.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-24272.905 grad(E)=1.385 E(BOND)=672.837 E(ANGL)=166.342 | | E(DIHE)=568.444 E(IMPR)=25.772 E(VDW )=1894.777 E(ELEC)=-27678.506 | | E(HARM)=20.261 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=55.427 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24273.296 grad(E)=1.107 E(BOND)=671.325 E(ANGL)=165.320 | | E(DIHE)=568.381 E(IMPR)=25.346 E(VDW )=1895.254 E(ELEC)=-27675.780 | | E(HARM)=19.574 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=55.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24281.293 grad(E)=0.928 E(BOND)=669.802 E(ANGL)=169.081 | | E(DIHE)=568.732 E(IMPR)=26.833 E(VDW )=1891.124 E(ELEC)=-27686.366 | | E(HARM)=22.462 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=55.295 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-24281.496 grad(E)=1.075 E(BOND)=670.255 E(ANGL)=170.111 | | E(DIHE)=568.801 E(IMPR)=27.125 E(VDW )=1890.392 E(ELEC)=-27688.347 | | E(HARM)=23.049 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=55.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-24287.934 grad(E)=1.238 E(BOND)=670.025 E(ANGL)=173.972 | | E(DIHE)=569.305 E(IMPR)=28.160 E(VDW )=1885.046 E(ELEC)=-27697.186 | | E(HARM)=26.379 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=55.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24288.098 grad(E)=1.072 E(BOND)=669.431 E(ANGL)=173.213 | | E(DIHE)=569.234 E(IMPR)=28.010 E(VDW )=1885.742 E(ELEC)=-27695.983 | | E(HARM)=25.894 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=55.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24294.239 grad(E)=1.018 E(BOND)=669.217 E(ANGL)=176.184 | | E(DIHE)=569.917 E(IMPR)=28.976 E(VDW )=1881.755 E(ELEC)=-27705.203 | | E(HARM)=28.984 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=54.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24294.276 grad(E)=0.944 E(BOND)=668.936 E(ANGL)=175.864 | | E(DIHE)=569.867 E(IMPR)=28.903 E(VDW )=1882.026 E(ELEC)=-27704.543 | | E(HARM)=28.749 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=54.737 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24299.492 grad(E)=0.783 E(BOND)=667.161 E(ANGL)=178.730 | | E(DIHE)=570.407 E(IMPR)=29.708 E(VDW )=1880.153 E(ELEC)=-27712.495 | | E(HARM)=31.177 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=54.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24299.531 grad(E)=0.849 E(BOND)=667.293 E(ANGL)=179.092 | | E(DIHE)=570.458 E(IMPR)=29.788 E(VDW )=1879.988 E(ELEC)=-27713.240 | | E(HARM)=31.417 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=54.433 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24303.649 grad(E)=0.848 E(BOND)=667.194 E(ANGL)=180.626 | | E(DIHE)=570.883 E(IMPR)=30.404 E(VDW )=1879.160 E(ELEC)=-27720.798 | | E(HARM)=33.479 E(CDIH)=1.409 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24303.650 grad(E)=0.843 E(BOND)=667.176 E(ANGL)=180.610 | | E(DIHE)=570.880 E(IMPR)=30.400 E(VDW )=1879.165 E(ELEC)=-27720.748 | | E(HARM)=33.465 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=53.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-24307.655 grad(E)=0.756 E(BOND)=667.754 E(ANGL)=180.330 | | E(DIHE)=571.378 E(IMPR)=30.699 E(VDW )=1878.940 E(ELEC)=-27727.419 | | E(HARM)=35.231 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=53.869 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-24307.655 grad(E)=0.754 E(BOND)=667.748 E(ANGL)=180.329 | | E(DIHE)=571.377 E(IMPR)=30.699 E(VDW )=1878.940 E(ELEC)=-27727.404 | | E(HARM)=35.227 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=53.870 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24311.124 grad(E)=0.770 E(BOND)=667.512 E(ANGL)=180.674 | | E(DIHE)=571.790 E(IMPR)=30.920 E(VDW )=1878.817 E(ELEC)=-27732.339 | | E(HARM)=36.596 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=53.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24311.138 grad(E)=0.816 E(BOND)=667.633 E(ANGL)=180.748 | | E(DIHE)=571.819 E(IMPR)=30.938 E(VDW )=1878.814 E(ELEC)=-27732.672 | | E(HARM)=36.694 E(CDIH)=1.227 E(NCS )=0.000 E(NOE )=53.662 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24314.746 grad(E)=0.676 E(BOND)=666.731 E(ANGL)=182.516 | | E(DIHE)=572.145 E(IMPR)=31.470 E(VDW )=1878.580 E(ELEC)=-27738.795 | | E(HARM)=38.288 E(CDIH)=1.202 E(NCS )=0.000 E(NOE )=53.116 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24314.749 grad(E)=0.694 E(BOND)=666.769 E(ANGL)=182.587 | | E(DIHE)=572.155 E(IMPR)=31.486 E(VDW )=1878.576 E(ELEC)=-27738.966 | | E(HARM)=38.335 E(CDIH)=1.207 E(NCS )=0.000 E(NOE )=53.102 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24317.726 grad(E)=0.652 E(BOND)=665.734 E(ANGL)=182.346 | | E(DIHE)=572.490 E(IMPR)=31.827 E(VDW )=1877.850 E(ELEC)=-27741.535 | | E(HARM)=39.420 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=53.009 | | 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= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-24317.818 grad(E)=0.771 E(BOND)=665.868 E(ANGL)=182.404 | | E(DIHE)=572.561 E(IMPR)=31.904 E(VDW )=1877.711 E(ELEC)=-27742.074 | | E(HARM)=39.661 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=52.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24320.846 grad(E)=0.621 E(BOND)=665.668 E(ANGL)=181.447 | | E(DIHE)=573.015 E(IMPR)=32.175 E(VDW )=1876.254 E(ELEC)=-27744.495 | | E(HARM)=40.871 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=53.038 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17724 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24361.717 grad(E)=0.693 E(BOND)=665.668 E(ANGL)=181.447 | | E(DIHE)=573.015 E(IMPR)=32.175 E(VDW )=1876.254 E(ELEC)=-27744.495 | | E(HARM)=0.000 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=53.038 | | 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= 2 ------ stepsize= 0.0012 ----------------------- | Etotal =-24359.458 grad(E)=1.831 E(BOND)=669.375 E(ANGL)=186.799 | | E(DIHE)=573.190 E(IMPR)=33.412 E(VDW )=1874.552 E(ELEC)=-27751.400 | | E(HARM)=0.089 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=52.758 | | 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= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24363.753 grad(E)=0.629 E(BOND)=664.948 E(ANGL)=183.143 | | E(DIHE)=573.083 E(IMPR)=32.671 E(VDW )=1875.541 E(ELEC)=-27747.301 | | E(HARM)=0.015 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=52.916 | | 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= 4 ------ stepsize= 0.0005 ----------------------- | Etotal =-24365.988 grad(E)=0.443 E(BOND)=664.539 E(ANGL)=185.227 | | E(DIHE)=573.230 E(IMPR)=33.481 E(VDW )=1874.548 E(ELEC)=-27751.036 | | E(HARM)=0.063 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=52.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-24366.302 grad(E)=0.565 E(BOND)=664.785 E(ANGL)=186.566 | | E(DIHE)=573.309 E(IMPR)=33.912 E(VDW )=1874.049 E(ELEC)=-27752.983 | | E(HARM)=0.106 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=52.549 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24368.995 grad(E)=0.549 E(BOND)=664.644 E(ANGL)=189.803 | | E(DIHE)=573.575 E(IMPR)=35.362 E(VDW )=1871.867 E(ELEC)=-27757.955 | | E(HARM)=0.268 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=52.138 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24369.234 grad(E)=0.731 E(BOND)=665.018 E(ANGL)=191.339 | | E(DIHE)=573.683 E(IMPR)=35.951 E(VDW )=1871.034 E(ELEC)=-27759.924 | | E(HARM)=0.361 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=51.980 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-24371.845 grad(E)=0.720 E(BOND)=664.237 E(ANGL)=196.553 | | E(DIHE)=574.076 E(IMPR)=38.330 E(VDW )=1867.314 E(ELEC)=-27766.790 | | E(HARM)=0.838 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=51.792 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-24371.887 grad(E)=0.635 E(BOND)=664.161 E(ANGL)=195.895 | | E(DIHE)=574.031 E(IMPR)=38.061 E(VDW )=1867.712 E(ELEC)=-27766.032 | | E(HARM)=0.773 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=51.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24374.375 grad(E)=0.519 E(BOND)=663.770 E(ANGL)=198.875 | | E(DIHE)=574.297 E(IMPR)=39.489 E(VDW )=1865.379 E(ELEC)=-27770.570 | | E(HARM)=1.192 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=51.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-24374.570 grad(E)=0.670 E(BOND)=664.051 E(ANGL)=200.134 | | E(DIHE)=574.398 E(IMPR)=40.029 E(VDW )=1864.541 E(ELEC)=-27772.253 | | E(HARM)=1.380 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=51.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24377.178 grad(E)=0.644 E(BOND)=664.445 E(ANGL)=202.243 | | E(DIHE)=574.816 E(IMPR)=41.939 E(VDW )=1862.423 E(ELEC)=-27778.124 | | E(HARM)=2.188 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=51.279 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24377.180 grad(E)=0.626 E(BOND)=664.388 E(ANGL)=202.168 | | E(DIHE)=574.804 E(IMPR)=41.884 E(VDW )=1862.480 E(ELEC)=-27777.958 | | E(HARM)=2.161 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=51.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0007 ----------------------- | Etotal =-24379.893 grad(E)=0.566 E(BOND)=664.515 E(ANGL)=204.240 | | E(DIHE)=575.072 E(IMPR)=43.202 E(VDW )=1861.650 E(ELEC)=-27783.983 | | E(HARM)=3.014 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=51.133 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24380.005 grad(E)=0.688 E(BOND)=664.848 E(ANGL)=204.889 | | E(DIHE)=575.139 E(IMPR)=43.534 E(VDW )=1861.464 E(ELEC)=-27785.470 | | E(HARM)=3.254 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=51.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24382.700 grad(E)=0.680 E(BOND)=664.437 E(ANGL)=206.980 | | E(DIHE)=575.442 E(IMPR)=44.886 E(VDW )=1861.679 E(ELEC)=-27793.363 | | E(HARM)=4.612 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=51.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-24382.706 grad(E)=0.650 E(BOND)=664.383 E(ANGL)=206.861 | | E(DIHE)=575.428 E(IMPR)=44.827 E(VDW )=1861.666 E(ELEC)=-27793.023 | | E(HARM)=4.547 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=51.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24385.470 grad(E)=0.587 E(BOND)=664.295 E(ANGL)=206.716 | | E(DIHE)=575.752 E(IMPR)=45.690 E(VDW )=1862.488 E(ELEC)=-27798.796 | | E(HARM)=5.890 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=50.993 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24385.533 grad(E)=0.681 E(BOND)=664.512 E(ANGL)=206.794 | | E(DIHE)=575.809 E(IMPR)=45.846 E(VDW )=1862.647 E(ELEC)=-27799.813 | | E(HARM)=6.151 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=50.954 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24388.056 grad(E)=0.721 E(BOND)=665.014 E(ANGL)=207.732 | | E(DIHE)=576.098 E(IMPR)=46.412 E(VDW )=1863.178 E(ELEC)=-27806.998 | | E(HARM)=8.019 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=50.957 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-24388.085 grad(E)=0.651 E(BOND)=664.799 E(ANGL)=207.587 | | E(DIHE)=576.070 E(IMPR)=46.355 E(VDW )=1863.119 E(ELEC)=-27806.306 | | E(HARM)=7.824 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=50.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-24391.213 grad(E)=0.549 E(BOND)=663.904 E(ANGL)=207.999 | | E(DIHE)=576.435 E(IMPR)=46.551 E(VDW )=1862.996 E(ELEC)=-27811.105 | | E(HARM)=9.492 E(CDIH)=1.439 E(NCS )=0.000 E(NOE )=51.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-24391.621 grad(E)=0.760 E(BOND)=664.186 E(ANGL)=208.476 | | E(DIHE)=576.627 E(IMPR)=46.671 E(VDW )=1862.980 E(ELEC)=-27813.598 | | E(HARM)=10.446 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=51.148 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24394.663 grad(E)=0.734 E(BOND)=664.558 E(ANGL)=209.859 | | E(DIHE)=577.320 E(IMPR)=46.980 E(VDW )=1862.023 E(ELEC)=-27821.296 | | E(HARM)=13.463 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=51.068 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24394.720 grad(E)=0.641 E(BOND)=664.280 E(ANGL)=209.591 | | E(DIHE)=577.235 E(IMPR)=46.936 E(VDW )=1862.122 E(ELEC)=-27820.367 | | E(HARM)=13.072 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=51.075 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-24396.848 grad(E)=0.579 E(BOND)=664.477 E(ANGL)=210.907 | | E(DIHE)=577.726 E(IMPR)=47.246 E(VDW )=1860.473 E(ELEC)=-27825.155 | | E(HARM)=15.095 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=51.157 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-24396.852 grad(E)=0.555 E(BOND)=664.414 E(ANGL)=210.836 | | E(DIHE)=577.707 E(IMPR)=47.232 E(VDW )=1860.536 E(ELEC)=-27824.966 | | E(HARM)=15.011 E(CDIH)=1.225 E(NCS )=0.000 E(NOE )=51.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24398.588 grad(E)=0.424 E(BOND)=663.802 E(ANGL)=211.678 | | E(DIHE)=578.220 E(IMPR)=47.536 E(VDW )=1858.912 E(ELEC)=-27827.657 | | E(HARM)=16.453 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=51.155 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24398.600 grad(E)=0.460 E(BOND)=663.833 E(ANGL)=211.789 | | E(DIHE)=578.267 E(IMPR)=47.565 E(VDW )=1858.768 E(ELEC)=-27827.902 | | E(HARM)=16.590 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=51.156 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-24399.685 grad(E)=0.503 E(BOND)=663.756 E(ANGL)=213.373 | | E(DIHE)=578.563 E(IMPR)=47.804 E(VDW )=1857.416 E(ELEC)=-27830.593 | | E(HARM)=17.599 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=51.135 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24399.695 grad(E)=0.457 E(BOND)=663.702 E(ANGL)=213.213 | | E(DIHE)=578.537 E(IMPR)=47.783 E(VDW )=1857.531 E(ELEC)=-27830.359 | | E(HARM)=17.508 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=51.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24400.883 grad(E)=0.372 E(BOND)=663.070 E(ANGL)=214.745 | | E(DIHE)=578.826 E(IMPR)=48.083 E(VDW )=1856.295 E(ELEC)=-27832.611 | | E(HARM)=18.339 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=51.133 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24400.896 grad(E)=0.410 E(BOND)=663.071 E(ANGL)=214.951 | | E(DIHE)=578.860 E(IMPR)=48.119 E(VDW )=1856.157 E(ELEC)=-27832.870 | | E(HARM)=18.439 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=51.134 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24401.784 grad(E)=0.472 E(BOND)=662.679 E(ANGL)=216.072 | | E(DIHE)=579.141 E(IMPR)=48.478 E(VDW )=1855.287 E(ELEC)=-27835.023 | | E(HARM)=19.085 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=51.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24401.791 grad(E)=0.435 E(BOND)=662.665 E(ANGL)=215.970 | | E(DIHE)=579.120 E(IMPR)=48.449 E(VDW )=1855.352 E(ELEC)=-27834.858 | | E(HARM)=19.034 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=51.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24402.815 grad(E)=0.361 E(BOND)=662.430 E(ANGL)=216.718 | | E(DIHE)=579.266 E(IMPR)=48.820 E(VDW )=1854.710 E(ELEC)=-27836.844 | | E(HARM)=19.553 E(CDIH)=1.286 E(NCS )=0.000 E(NOE )=51.246 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24402.839 grad(E)=0.415 E(BOND)=662.475 E(ANGL)=216.887 | | E(DIHE)=579.292 E(IMPR)=48.888 E(VDW )=1854.602 E(ELEC)=-27837.194 | | E(HARM)=19.649 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=51.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-24403.717 grad(E)=0.416 E(BOND)=662.967 E(ANGL)=216.267 | | E(DIHE)=579.524 E(IMPR)=49.323 E(VDW )=1854.109 E(ELEC)=-27838.617 | | E(HARM)=20.125 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=51.267 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24403.724 grad(E)=0.381 E(BOND)=662.879 E(ANGL)=216.300 | | E(DIHE)=579.505 E(IMPR)=49.286 E(VDW )=1854.146 E(ELEC)=-27838.502 | | E(HARM)=20.084 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=51.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-24404.522 grad(E)=0.329 E(BOND)=663.499 E(ANGL)=214.968 | | E(DIHE)=579.733 E(IMPR)=49.560 E(VDW )=1853.840 E(ELEC)=-27839.107 | | E(HARM)=20.365 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=51.267 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44229 9.75000 -24.33946 velocity [A/ps] : -0.01369 -0.02517 -0.01396 ang. mom. [amu A/ps] : -83930.64684 67332.89345-103870.62062 kin. ener. [Kcal/mol] : 0.35867 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44229 9.75000 -24.33946 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22653.677 E(kin)=1771.211 temperature=100.577 | | Etotal =-24424.888 grad(E)=0.365 E(BOND)=663.499 E(ANGL)=214.968 | | E(DIHE)=579.733 E(IMPR)=49.560 E(VDW )=1853.840 E(ELEC)=-27839.107 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=51.267 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20593.578 E(kin)=1459.356 temperature=82.869 | | Etotal =-22052.934 grad(E)=16.322 E(BOND)=1275.423 E(ANGL)=660.916 | | E(DIHE)=599.176 E(IMPR)=78.236 E(VDW )=1851.199 E(ELEC)=-27015.200 | | E(HARM)=440.356 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=54.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21457.374 E(kin)=1423.683 temperature=80.843 | | Etotal =-22881.057 grad(E)=12.843 E(BOND)=1000.801 E(ANGL)=515.054 | | E(DIHE)=587.380 E(IMPR)=64.897 E(VDW )=1900.912 E(ELEC)=-27376.744 | | E(HARM)=368.101 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=55.115 | | 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)=665.182 E(kin)=177.594 temperature=10.085 | | Etotal =583.005 grad(E)=2.488 E(BOND)=103.811 E(ANGL)=105.566 | | E(DIHE)=5.115 E(IMPR)=8.983 E(VDW )=48.062 E(ELEC)=304.480 | | E(HARM)=154.811 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=2.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20916.986 E(kin)=1796.722 temperature=102.026 | | Etotal =-22713.708 grad(E)=15.148 E(BOND)=1000.736 E(ANGL)=624.924 | | E(DIHE)=616.892 E(IMPR)=73.832 E(VDW )=1956.242 E(ELEC)=-27425.502 | | E(HARM)=378.138 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=57.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20671.365 E(kin)=1827.185 temperature=103.756 | | Etotal =-22498.550 grad(E)=14.654 E(BOND)=1075.292 E(ANGL)=603.638 | | E(DIHE)=609.484 E(IMPR)=80.894 E(VDW )=1904.169 E(ELEC)=-27254.606 | | E(HARM)=422.732 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=55.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.118 E(kin)=147.308 temperature=8.365 | | Etotal =220.463 grad(E)=1.771 E(BOND)=94.751 E(ANGL)=77.009 | | E(DIHE)=5.165 E(IMPR)=4.616 E(VDW )=39.534 E(ELEC)=160.974 | | E(HARM)=32.077 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=2.000 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21064.369 E(kin)=1625.434 temperature=92.299 | | Etotal =-22689.803 grad(E)=13.749 E(BOND)=1038.047 E(ANGL)=559.346 | | E(DIHE)=598.432 E(IMPR)=72.895 E(VDW )=1902.540 E(ELEC)=-27315.675 | | E(HARM)=395.417 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=55.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=621.816 E(kin)=259.467 temperature=14.734 | | Etotal =480.445 grad(E)=2.342 E(BOND)=106.134 E(ANGL)=102.465 | | E(DIHE)=12.189 E(IMPR)=10.723 E(VDW )=44.035 E(ELEC)=251.077 | | E(HARM)=115.082 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=2.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20795.126 E(kin)=1782.772 temperature=101.234 | | Etotal =-22577.898 grad(E)=14.140 E(BOND)=1044.209 E(ANGL)=566.129 | | E(DIHE)=621.231 E(IMPR)=72.613 E(VDW )=1901.444 E(ELEC)=-27254.874 | | E(HARM)=411.728 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=52.422 | | 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)=-20850.904 E(kin)=1740.603 temperature=98.839 | | Etotal =-22591.507 grad(E)=14.276 E(BOND)=1064.898 E(ANGL)=582.464 | | E(DIHE)=618.844 E(IMPR)=68.321 E(VDW )=1930.334 E(ELEC)=-27329.839 | | E(HARM)=412.888 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=56.145 | | 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)=45.603 E(kin)=102.088 temperature=5.797 | | Etotal =104.599 grad(E)=1.338 E(BOND)=82.557 E(ANGL)=46.858 | | E(DIHE)=1.729 E(IMPR)=2.755 E(VDW )=13.473 E(ELEC)=42.963 | | E(HARM)=17.872 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=2.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20993.214 E(kin)=1663.824 temperature=94.479 | | Etotal =-22657.038 grad(E)=13.925 E(BOND)=1046.997 E(ANGL)=567.052 | | E(DIHE)=605.236 E(IMPR)=71.370 E(VDW )=1911.805 E(ELEC)=-27320.396 | | E(HARM)=401.240 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=55.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=518.256 E(kin)=226.503 temperature=12.862 | | Etotal =399.598 grad(E)=2.077 E(BOND)=99.708 E(ANGL)=88.600 | | E(DIHE)=13.879 E(IMPR)=9.156 E(VDW )=39.050 E(ELEC)=206.607 | | E(HARM)=94.887 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=2.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20871.741 E(kin)=1774.240 temperature=100.749 | | Etotal =-22645.980 grad(E)=14.174 E(BOND)=1024.632 E(ANGL)=573.053 | | E(DIHE)=600.517 E(IMPR)=71.756 E(VDW )=1914.860 E(ELEC)=-27301.654 | | E(HARM)=415.409 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=52.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20826.196 E(kin)=1775.292 temperature=100.809 | | Etotal =-22601.489 grad(E)=14.320 E(BOND)=1045.153 E(ANGL)=576.069 | | E(DIHE)=611.658 E(IMPR)=74.666 E(VDW )=1922.780 E(ELEC)=-27307.053 | | E(HARM)=413.667 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=56.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.173 E(kin)=69.446 temperature=3.943 | | Etotal =69.043 grad(E)=0.673 E(BOND)=68.173 E(ANGL)=22.863 | | E(DIHE)=5.533 E(IMPR)=1.371 E(VDW )=7.069 E(ELEC)=42.498 | | E(HARM)=6.251 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=3.532 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20951.460 E(kin)=1691.691 temperature=96.062 | | Etotal =-22643.151 grad(E)=14.023 E(BOND)=1046.536 E(ANGL)=569.306 | | E(DIHE)=606.842 E(IMPR)=72.194 E(VDW )=1914.549 E(ELEC)=-27317.061 | | E(HARM)=404.347 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=55.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=454.748 E(kin)=204.971 temperature=11.639 | | Etotal =348.611 grad(E)=1.838 E(BOND)=92.838 E(ANGL)=77.675 | | E(DIHE)=12.643 E(IMPR)=8.086 E(VDW )=34.333 E(ELEC)=180.276 | | E(HARM)=82.410 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=2.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44034 9.74920 -24.33849 velocity [A/ps] : -0.02072 -0.00694 -0.00613 ang. mom. [amu A/ps] : -57445.44126 68761.98817-170520.31248 kin. ener. [Kcal/mol] : 0.18185 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44034 9.74920 -24.33849 velocity [A/ps] : -0.00467 -0.02212 0.01254 ang. mom. [amu A/ps] : -90216.98842 -28896.61733 -89436.74565 kin. ener. [Kcal/mol] : 0.23598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44034 9.74920 -24.33849 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19506.083 E(kin)=3555.305 temperature=201.886 | | Etotal =-23061.389 grad(E)=13.792 E(BOND)=1024.632 E(ANGL)=573.053 | | E(DIHE)=600.517 E(IMPR)=71.756 E(VDW )=1914.860 E(ELEC)=-27301.654 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=52.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-16909.743 E(kin)=3254.033 temperature=184.778 | | Etotal =-20163.777 grad(E)=23.045 E(BOND)=1803.051 E(ANGL)=1077.687 | | E(DIHE)=620.731 E(IMPR)=84.098 E(VDW )=1826.881 E(ELEC)=-26459.409 | | E(HARM)=817.080 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=60.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17970.948 E(kin)=3094.195 temperature=175.702 | | Etotal =-21065.142 grad(E)=20.291 E(BOND)=1507.844 E(ANGL)=920.763 | | E(DIHE)=609.174 E(IMPR)=77.264 E(VDW )=1918.250 E(ELEC)=-26854.844 | | E(HARM)=691.720 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=60.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=854.148 E(kin)=226.672 temperature=12.871 | | Etotal =734.387 grad(E)=1.844 E(BOND)=139.504 E(ANGL)=115.396 | | E(DIHE)=5.885 E(IMPR)=4.147 E(VDW )=58.879 E(ELEC)=312.653 | | E(HARM)=275.768 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=6.356 | | 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 776781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17232.015 E(kin)=3580.011 temperature=203.289 | | Etotal =-20812.026 grad(E)=22.111 E(BOND)=1565.444 E(ANGL)=1030.484 | | E(DIHE)=621.407 E(IMPR)=89.279 E(VDW )=1990.934 E(ELEC)=-26924.987 | | E(HARM)=746.525 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=64.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17010.177 E(kin)=3585.268 temperature=203.587 | | Etotal =-20595.445 grad(E)=21.847 E(BOND)=1634.548 E(ANGL)=1008.955 | | E(DIHE)=619.779 E(IMPR)=84.914 E(VDW )=1918.089 E(ELEC)=-26701.656 | | E(HARM)=774.656 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=59.552 | | 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)=136.346 E(kin)=131.857 temperature=7.487 | | Etotal =198.975 grad(E)=1.110 E(BOND)=105.744 E(ANGL)=72.487 | | E(DIHE)=2.049 E(IMPR)=2.007 E(VDW )=42.692 E(ELEC)=141.563 | | E(HARM)=28.107 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=4.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17490.562 E(kin)=3339.732 temperature=189.644 | | Etotal =-20830.294 grad(E)=21.069 E(BOND)=1571.196 E(ANGL)=964.859 | | E(DIHE)=614.476 E(IMPR)=81.089 E(VDW )=1918.169 E(ELEC)=-26778.250 | | E(HARM)=733.188 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=59.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=777.721 E(kin)=307.687 temperature=17.472 | | Etotal =587.036 grad(E)=1.709 E(BOND)=139.050 E(ANGL)=105.971 | | E(DIHE)=6.894 E(IMPR)=5.024 E(VDW )=51.426 E(ELEC)=254.485 | | E(HARM)=200.346 E(CDIH)=1.423 E(NCS )=0.000 E(NOE )=5.548 | | 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 776921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17048.563 E(kin)=3459.921 temperature=196.469 | | Etotal =-20508.484 grad(E)=21.946 E(BOND)=1659.405 E(ANGL)=1039.173 | | E(DIHE)=619.256 E(IMPR)=81.044 E(VDW )=1894.969 E(ELEC)=-26644.904 | | E(HARM)=779.687 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=56.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17160.855 E(kin)=3487.949 temperature=198.061 | | Etotal =-20648.803 grad(E)=21.618 E(BOND)=1622.454 E(ANGL)=1007.045 | | E(DIHE)=620.004 E(IMPR)=82.001 E(VDW )=1977.349 E(ELEC)=-26795.581 | | E(HARM)=772.312 E(CDIH)=6.104 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.812 E(kin)=107.250 temperature=6.090 | | Etotal =128.082 grad(E)=0.922 E(BOND)=102.669 E(ANGL)=55.760 | | E(DIHE)=3.026 E(IMPR)=2.623 E(VDW )=47.998 E(ELEC)=89.925 | | E(HARM)=20.871 E(CDIH)=1.737 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17380.660 E(kin)=3389.137 temperature=192.450 | | Etotal =-20769.797 grad(E)=21.252 E(BOND)=1588.282 E(ANGL)=978.921 | | E(DIHE)=616.319 E(IMPR)=81.393 E(VDW )=1937.896 E(ELEC)=-26784.027 | | E(HARM)=746.229 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=59.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=654.992 E(kin)=268.012 temperature=15.219 | | Etotal =492.473 grad(E)=1.516 E(BOND)=130.336 E(ANGL)=94.437 | | E(DIHE)=6.444 E(IMPR)=4.394 E(VDW )=57.527 E(ELEC)=214.330 | | E(HARM)=165.059 E(CDIH)=1.599 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 776976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17287.427 E(kin)=3756.250 temperature=213.296 | | Etotal =-21043.678 grad(E)=20.137 E(BOND)=1474.666 E(ANGL)=886.467 | | E(DIHE)=612.633 E(IMPR)=76.511 E(VDW )=1975.858 E(ELEC)=-26844.435 | | E(HARM)=710.917 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=56.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17137.771 E(kin)=3569.447 temperature=202.689 | | Etotal =-20707.218 grad(E)=21.605 E(BOND)=1604.452 E(ANGL)=996.859 | | E(DIHE)=614.345 E(IMPR)=82.054 E(VDW )=1927.978 E(ELEC)=-26766.138 | | E(HARM)=762.225 E(CDIH)=7.403 E(NCS )=0.000 E(NOE )=63.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.753 E(kin)=84.063 temperature=4.773 | | Etotal =117.575 grad(E)=0.781 E(BOND)=91.116 E(ANGL)=47.679 | | E(DIHE)=1.931 E(IMPR)=2.566 E(VDW )=22.423 E(ELEC)=100.103 | | E(HARM)=16.686 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=2.460 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17319.937 E(kin)=3434.215 temperature=195.010 | | Etotal =-20754.152 grad(E)=21.340 E(BOND)=1592.324 E(ANGL)=983.405 | | E(DIHE)=615.825 E(IMPR)=81.558 E(VDW )=1935.416 E(ELEC)=-26779.555 | | E(HARM)=750.228 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=60.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=577.844 E(kin)=248.466 temperature=14.109 | | Etotal =431.378 grad(E)=1.378 E(BOND)=121.923 E(ANGL)=85.542 | | E(DIHE)=5.728 E(IMPR)=4.026 E(VDW )=51.246 E(ELEC)=192.401 | | E(HARM)=143.356 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=4.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44080 9.74941 -24.33775 velocity [A/ps] : -0.01140 0.02767 0.00825 ang. mom. [amu A/ps] :-135446.30809 97540.30714 -56501.68056 kin. ener. [Kcal/mol] : 0.34021 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44080 9.74941 -24.33775 velocity [A/ps] : -0.01927 0.02514 -0.02073 ang. mom. [amu A/ps] : 33604.96078-130599.43317 64017.53181 kin. ener. [Kcal/mol] : 0.50592 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44080 9.74941 -24.33775 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16512.085 E(kin)=5242.510 temperature=297.693 | | Etotal =-21754.595 grad(E)=19.686 E(BOND)=1474.666 E(ANGL)=886.467 | | E(DIHE)=612.633 E(IMPR)=76.511 E(VDW )=1975.858 E(ELEC)=-26844.435 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=56.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13207.552 E(kin)=5066.241 temperature=287.683 | | Etotal =-18273.792 grad(E)=27.495 E(BOND)=2245.767 E(ANGL)=1441.965 | | E(DIHE)=630.355 E(IMPR)=102.221 E(VDW )=1851.714 E(ELEC)=-25831.507 | | E(HARM)=1219.478 E(CDIH)=9.085 E(NCS )=0.000 E(NOE )=57.129 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14549.045 E(kin)=4739.940 temperature=269.154 | | Etotal =-19288.985 grad(E)=25.277 E(BOND)=1983.176 E(ANGL)=1276.414 | | E(DIHE)=618.620 E(IMPR)=88.077 E(VDW )=1977.009 E(ELEC)=-26334.129 | | E(HARM)=1025.653 E(CDIH)=8.136 E(NCS )=0.000 E(NOE )=68.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1095.741 E(kin)=284.122 temperature=16.134 | | Etotal =936.157 grad(E)=1.747 E(BOND)=170.172 E(ANGL)=137.459 | | E(DIHE)=5.939 E(IMPR)=8.255 E(VDW )=121.229 E(ELEC)=397.723 | | E(HARM)=412.883 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=4.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13473.972 E(kin)=5383.063 temperature=305.674 | | Etotal =-18857.035 grad(E)=27.155 E(BOND)=2169.067 E(ANGL)=1466.278 | | E(DIHE)=640.900 E(IMPR)=96.286 E(VDW )=2056.757 E(ELEC)=-26473.770 | | E(HARM)=1112.794 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=68.132 | | 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)=-13210.095 E(kin)=5336.855 temperature=303.050 | | Etotal =-18546.950 grad(E)=27.007 E(BOND)=2179.742 E(ANGL)=1441.913 | | E(DIHE)=633.993 E(IMPR)=102.552 E(VDW )=1973.640 E(ELEC)=-26109.961 | | E(HARM)=1157.963 E(CDIH)=9.548 E(NCS )=0.000 E(NOE )=63.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.605 E(kin)=138.647 temperature=7.873 | | Etotal =215.639 grad(E)=0.896 E(BOND)=127.342 E(ANGL)=72.670 | | E(DIHE)=6.437 E(IMPR)=3.915 E(VDW )=59.336 E(ELEC)=214.175 | | E(HARM)=32.321 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=6.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13879.570 E(kin)=5038.397 temperature=286.102 | | Etotal =-18917.967 grad(E)=26.142 E(BOND)=2081.459 E(ANGL)=1359.164 | | E(DIHE)=626.307 E(IMPR)=95.314 E(VDW )=1975.324 E(ELEC)=-26222.045 | | E(HARM)=1091.808 E(CDIH)=8.842 E(NCS )=0.000 E(NOE )=65.860 | | 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 100 steps ----------------------- | E(kin)+E(total)=1028.066 E(kin)=372.896 temperature=21.175 | | Etotal =774.015 grad(E)=1.636 E(BOND)=179.574 E(ANGL)=137.606 | | E(DIHE)=9.871 E(IMPR)=9.701 E(VDW )=95.454 E(ELEC)=338.511 | | E(HARM)=300.225 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=6.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13310.087 E(kin)=5165.476 temperature=293.318 | | Etotal =-18475.563 grad(E)=27.379 E(BOND)=2220.578 E(ANGL)=1475.993 | | E(DIHE)=652.632 E(IMPR)=97.737 E(VDW )=2016.698 E(ELEC)=-26202.293 | | E(HARM)=1182.166 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=72.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13453.198 E(kin)=5249.691 temperature=298.100 | | Etotal =-18702.889 grad(E)=26.690 E(BOND)=2151.898 E(ANGL)=1407.952 | | E(DIHE)=644.366 E(IMPR)=96.893 E(VDW )=2013.629 E(ELEC)=-26244.832 | | E(HARM)=1147.849 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=70.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.649 E(kin)=111.137 temperature=6.311 | | Etotal =147.995 grad(E)=0.901 E(BOND)=113.866 E(ANGL)=66.272 | | E(DIHE)=4.543 E(IMPR)=2.218 E(VDW )=22.069 E(ELEC)=95.768 | | E(HARM)=39.118 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=4.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13737.446 E(kin)=5108.829 temperature=290.101 | | Etotal =-18846.274 grad(E)=26.324 E(BOND)=2104.939 E(ANGL)=1375.426 | | E(DIHE)=632.326 E(IMPR)=95.841 E(VDW )=1988.092 E(ELEC)=-26229.641 | | E(HARM)=1110.488 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=67.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=864.396 E(kin)=326.709 temperature=18.552 | | Etotal =645.740 grad(E)=1.456 E(BOND)=164.080 E(ANGL)=120.899 | | E(DIHE)=12.013 E(IMPR)=8.058 E(VDW )=81.010 E(ELEC)=282.074 | | E(HARM)=247.585 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=6.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13530.421 E(kin)=5598.643 temperature=317.915 | | Etotal =-19129.064 grad(E)=24.926 E(BOND)=1911.131 E(ANGL)=1281.195 | | E(DIHE)=638.995 E(IMPR)=91.358 E(VDW )=1990.707 E(ELEC)=-26194.400 | | E(HARM)=1081.260 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=62.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13398.388 E(kin)=5329.659 temperature=302.641 | | Etotal =-18728.047 grad(E)=26.655 E(BOND)=2140.739 E(ANGL)=1408.370 | | E(DIHE)=646.670 E(IMPR)=98.429 E(VDW )=1994.645 E(ELEC)=-26221.932 | | E(HARM)=1131.699 E(CDIH)=9.196 E(NCS )=0.000 E(NOE )=64.137 | | 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)=61.394 E(kin)=100.951 temperature=5.732 | | Etotal =124.858 grad(E)=0.833 E(BOND)=111.430 E(ANGL)=58.623 | | E(DIHE)=4.123 E(IMPR)=3.344 E(VDW )=12.442 E(ELEC)=88.633 | | E(HARM)=20.647 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=7.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13652.682 E(kin)=5164.036 temperature=293.236 | | Etotal =-18816.718 grad(E)=26.407 E(BOND)=2113.889 E(ANGL)=1383.662 | | E(DIHE)=635.912 E(IMPR)=96.488 E(VDW )=1989.731 E(ELEC)=-26227.713 | | E(HARM)=1115.791 E(CDIH)=8.813 E(NCS )=0.000 E(NOE )=66.710 | | 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 200 steps ----------------------- | E(kin)+E(total)=763.467 E(kin)=302.895 temperature=17.200 | | Etotal =565.025 grad(E)=1.336 E(BOND)=153.415 E(ANGL)=109.659 | | E(DIHE)=12.290 E(IMPR)=7.263 E(VDW )=70.489 E(ELEC)=248.293 | | E(HARM)=214.859 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=6.562 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43991 9.74804 -24.33664 velocity [A/ps] : -0.00448 0.00235 -0.02428 ang. mom. [amu A/ps] : 129635.47780-240250.08929 103944.15290 kin. ener. [Kcal/mol] : 0.21722 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43991 9.74804 -24.33664 velocity [A/ps] : 0.02271 -0.03139 -0.02017 ang. mom. [amu A/ps] :-174738.44045-347766.01668-155601.29230 kin. ener. [Kcal/mol] : 0.67349 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43991 9.74804 -24.33664 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13166.506 E(kin)=7043.818 temperature=399.979 | | Etotal =-20210.324 grad(E)=24.362 E(BOND)=1911.131 E(ANGL)=1281.195 | | E(DIHE)=638.995 E(IMPR)=91.358 E(VDW )=1990.707 E(ELEC)=-26194.400 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=62.189 | | 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 775876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9323.238 E(kin)=6739.098 temperature=382.675 | | Etotal =-16062.336 grad(E)=32.343 E(BOND)=2903.554 E(ANGL)=1925.043 | | E(DIHE)=661.300 E(IMPR)=116.096 E(VDW )=1822.167 E(ELEC)=-25264.838 | | E(HARM)=1688.124 E(CDIH)=11.710 E(NCS )=0.000 E(NOE )=74.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10972.922 E(kin)=6409.728 temperature=363.972 | | Etotal =-17382.650 grad(E)=29.593 E(BOND)=2486.353 E(ANGL)=1698.134 | | E(DIHE)=651.019 E(IMPR)=103.167 E(VDW )=1942.520 E(ELEC)=-25714.985 | | E(HARM)=1369.634 E(CDIH)=11.468 E(NCS )=0.000 E(NOE )=70.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1275.568 E(kin)=295.820 temperature=16.798 | | Etotal =1133.099 grad(E)=1.672 E(BOND)=203.640 E(ANGL)=168.058 | | E(DIHE)=7.533 E(IMPR)=11.393 E(VDW )=120.415 E(ELEC)=385.283 | | E(HARM)=568.517 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=10.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9659.620 E(kin)=7094.971 temperature=402.883 | | Etotal =-16754.591 grad(E)=31.517 E(BOND)=2729.285 E(ANGL)=1902.253 | | E(DIHE)=655.794 E(IMPR)=114.290 E(VDW )=1985.536 E(ELEC)=-25699.249 | | E(HARM)=1476.093 E(CDIH)=13.255 E(NCS )=0.000 E(NOE )=68.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9402.739 E(kin)=7108.908 temperature=403.675 | | Etotal =-16511.647 grad(E)=31.361 E(BOND)=2728.577 E(ANGL)=1869.223 | | E(DIHE)=658.768 E(IMPR)=117.233 E(VDW )=1937.328 E(ELEC)=-25414.113 | | E(HARM)=1510.229 E(CDIH)=11.552 E(NCS )=0.000 E(NOE )=69.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.551 E(kin)=126.724 temperature=7.196 | | Etotal =206.155 grad(E)=0.737 E(BOND)=131.977 E(ANGL)=65.839 | | E(DIHE)=2.907 E(IMPR)=4.781 E(VDW )=44.527 E(ELEC)=152.114 | | E(HARM)=63.965 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=4.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10187.830 E(kin)=6759.318 temperature=383.823 | | Etotal =-16947.148 grad(E)=30.477 E(BOND)=2607.465 E(ANGL)=1783.679 | | E(DIHE)=654.893 E(IMPR)=110.200 E(VDW )=1939.924 E(ELEC)=-25564.549 | | E(HARM)=1439.931 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=69.798 | | 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 100 steps ----------------------- | E(kin)+E(total)=1199.851 E(kin)=417.130 temperature=23.686 | | Etotal =923.509 grad(E)=1.565 E(BOND)=210.028 E(ANGL)=153.646 | | E(DIHE)=6.900 E(IMPR)=11.216 E(VDW )=90.818 E(ELEC)=329.275 | | E(HARM)=410.601 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=7.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9530.307 E(kin)=6891.197 temperature=391.312 | | Etotal =-16421.504 grad(E)=31.493 E(BOND)=2726.649 E(ANGL)=1898.912 | | E(DIHE)=650.475 E(IMPR)=113.013 E(VDW )=1970.911 E(ELEC)=-25466.763 | | E(HARM)=1600.697 E(CDIH)=12.378 E(NCS )=0.000 E(NOE )=72.224 | | 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)=-9647.685 E(kin)=7017.121 temperature=398.463 | | Etotal =-16664.806 grad(E)=31.049 E(BOND)=2676.196 E(ANGL)=1840.143 | | E(DIHE)=650.397 E(IMPR)=110.071 E(VDW )=1978.443 E(ELEC)=-25519.604 | | E(HARM)=1518.867 E(CDIH)=11.753 E(NCS )=0.000 E(NOE )=68.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.233 E(kin)=110.044 temperature=6.249 | | Etotal =137.720 grad(E)=0.645 E(BOND)=133.623 E(ANGL)=59.876 | | E(DIHE)=3.401 E(IMPR)=4.202 E(VDW )=20.767 E(ELEC)=85.079 | | E(HARM)=36.404 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10007.782 E(kin)=6845.252 temperature=388.703 | | Etotal =-16853.034 grad(E)=30.667 E(BOND)=2630.375 E(ANGL)=1802.500 | | E(DIHE)=653.395 E(IMPR)=110.157 E(VDW )=1952.764 E(ELEC)=-25549.567 | | E(HARM)=1466.243 E(CDIH)=11.591 E(NCS )=0.000 E(NOE )=69.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1013.035 E(kin)=367.157 temperature=20.849 | | Etotal =769.816 grad(E)=1.358 E(BOND)=190.812 E(ANGL)=132.822 | | E(DIHE)=6.332 E(IMPR)=9.474 E(VDW )=77.279 E(ELEC)=274.122 | | E(HARM)=337.968 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=6.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9740.042 E(kin)=7306.362 temperature=414.887 | | Etotal =-17046.404 grad(E)=29.951 E(BOND)=2451.723 E(ANGL)=1753.182 | | E(DIHE)=642.088 E(IMPR)=113.447 E(VDW )=2016.222 E(ELEC)=-25572.132 | | E(HARM)=1457.066 E(CDIH)=18.298 E(NCS )=0.000 E(NOE )=73.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9583.812 E(kin)=7088.205 temperature=402.499 | | Etotal =-16672.017 grad(E)=31.102 E(BOND)=2680.021 E(ANGL)=1841.227 | | E(DIHE)=646.538 E(IMPR)=118.912 E(VDW )=1974.948 E(ELEC)=-25555.104 | | E(HARM)=1533.791 E(CDIH)=12.315 E(NCS )=0.000 E(NOE )=75.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.007 E(kin)=95.058 temperature=5.398 | | Etotal =148.590 grad(E)=0.468 E(BOND)=130.130 E(ANGL)=42.178 | | E(DIHE)=2.654 E(IMPR)=5.334 E(VDW )=27.417 E(ELEC)=107.690 | | E(HARM)=54.093 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=5.440 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9901.789 E(kin)=6905.990 temperature=392.152 | | Etotal =-16807.780 grad(E)=30.776 E(BOND)=2642.787 E(ANGL)=1812.182 | | E(DIHE)=651.680 E(IMPR)=112.346 E(VDW )=1958.310 E(ELEC)=-25550.951 | | E(HARM)=1483.130 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=70.965 | | 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)=897.710 E(kin)=338.274 temperature=19.209 | | Etotal =675.371 grad(E)=1.214 E(BOND)=178.892 E(ANGL)=118.140 | | E(DIHE)=6.375 E(IMPR)=9.423 E(VDW )=68.987 E(ELEC)=243.438 | | E(HARM)=295.387 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=7.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.44224 9.75030 -24.33161 velocity [A/ps] : 0.01075 0.00645 0.00870 ang. mom. [amu A/ps] : 2226.41952-357443.71462-166499.12868 kin. ener. [Kcal/mol] : 0.08215 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.44224 9.75030 -24.33161 velocity [A/ps] : 0.04548 0.00188 -0.01040 ang. mom. [amu A/ps] : 95723.65603-371560.25471 29.63181 kin. ener. [Kcal/mol] : 0.76979 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.44224 9.75030 -24.33161 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9600.545 E(kin)=8902.925 temperature=505.547 | | Etotal =-18503.469 grad(E)=29.392 E(BOND)=2451.723 E(ANGL)=1753.182 | | E(DIHE)=642.088 E(IMPR)=113.447 E(VDW )=2016.222 E(ELEC)=-25572.132 | | E(HARM)=0.000 E(CDIH)=18.298 E(NCS )=0.000 E(NOE )=73.704 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5505.637 E(kin)=8489.704 temperature=482.082 | | Etotal =-13995.341 grad(E)=35.759 E(BOND)=3448.638 E(ANGL)=2269.151 | | E(DIHE)=659.093 E(IMPR)=138.178 E(VDW )=1784.662 E(ELEC)=-24480.076 | | E(HARM)=2089.675 E(CDIH)=15.273 E(NCS )=0.000 E(NOE )=80.064 | | 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)=-7323.366 E(kin)=8124.970 temperature=461.371 | | Etotal =-15448.336 grad(E)=33.455 E(BOND)=3014.506 E(ANGL)=2091.794 | | E(DIHE)=647.647 E(IMPR)=123.387 E(VDW )=1932.346 E(ELEC)=-25008.202 | | E(HARM)=1658.165 E(CDIH)=14.247 E(NCS )=0.000 E(NOE )=77.774 | | 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)=1392.525 E(kin)=324.812 temperature=18.444 | | Etotal =1274.210 grad(E)=1.508 E(BOND)=217.205 E(ANGL)=148.399 | | E(DIHE)=4.880 E(IMPR)=11.575 E(VDW )=133.723 E(ELEC)=416.737 | | E(HARM)=710.286 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=6.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5725.283 E(kin)=8982.547 temperature=510.068 | | Etotal =-14707.829 grad(E)=35.131 E(BOND)=3305.323 E(ANGL)=2294.129 | | E(DIHE)=667.466 E(IMPR)=126.650 E(VDW )=2025.064 E(ELEC)=-25045.130 | | E(HARM)=1824.215 E(CDIH)=11.583 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5484.053 E(kin)=8853.872 temperature=502.761 | | Etotal =-14337.925 grad(E)=35.318 E(BOND)=3291.766 E(ANGL)=2291.798 | | E(DIHE)=667.201 E(IMPR)=131.878 E(VDW )=1869.824 E(ELEC)=-24561.799 | | E(HARM)=1879.769 E(CDIH)=13.198 E(NCS )=0.000 E(NOE )=78.440 | | 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)=127.052 E(kin)=118.425 temperature=6.725 | | Etotal =197.830 grad(E)=0.430 E(BOND)=159.133 E(ANGL)=49.126 | | E(DIHE)=4.752 E(IMPR)=4.345 E(VDW )=82.029 E(ELEC)=228.995 | | E(HARM)=66.149 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=4.490 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6403.709 E(kin)=8489.421 temperature=482.066 | | Etotal =-14893.130 grad(E)=34.387 E(BOND)=3153.136 E(ANGL)=2191.796 | | E(DIHE)=657.424 E(IMPR)=127.633 E(VDW )=1901.085 E(ELEC)=-24785.001 | | E(HARM)=1768.967 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=78.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1350.334 E(kin)=438.849 temperature=24.920 | | Etotal =1067.533 grad(E)=1.449 E(BOND)=235.519 E(ANGL)=149.058 | | E(DIHE)=10.899 E(IMPR)=9.719 E(VDW )=115.250 E(ELEC)=403.575 | | E(HARM)=516.448 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=5.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5743.650 E(kin)=8640.891 temperature=490.667 | | Etotal =-14384.541 grad(E)=35.557 E(BOND)=3195.617 E(ANGL)=2306.130 | | E(DIHE)=675.129 E(IMPR)=128.831 E(VDW )=1931.390 E(ELEC)=-24618.221 | | E(HARM)=1895.018 E(CDIH)=21.938 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5803.031 E(kin)=8799.995 temperature=499.702 | | Etotal =-14603.026 grad(E)=35.042 E(BOND)=3243.898 E(ANGL)=2225.063 | | E(DIHE)=671.909 E(IMPR)=122.783 E(VDW )=1988.636 E(ELEC)=-24803.162 | | E(HARM)=1855.835 E(CDIH)=15.641 E(NCS )=0.000 E(NOE )=76.373 | | 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)=50.472 E(kin)=97.274 temperature=5.524 | | Etotal =105.684 grad(E)=0.339 E(BOND)=132.260 E(ANGL)=46.376 | | E(DIHE)=3.217 E(IMPR)=3.448 E(VDW )=28.063 E(ELEC)=114.257 | | E(HARM)=22.428 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=6.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6203.483 E(kin)=8592.946 temperature=487.945 | | Etotal =-14796.429 grad(E)=34.605 E(BOND)=3183.390 E(ANGL)=2202.885 | | E(DIHE)=662.252 E(IMPR)=126.016 E(VDW )=1930.268 E(ELEC)=-24791.055 | | E(HARM)=1797.923 E(CDIH)=14.362 E(NCS )=0.000 E(NOE )=77.529 | | 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 150 steps ----------------------- | E(kin)+E(total)=1138.697 E(kin)=391.128 temperature=22.210 | | Etotal =884.408 grad(E)=1.238 E(BOND)=211.284 E(ANGL)=125.598 | | E(DIHE)=11.369 E(IMPR)=8.495 E(VDW )=104.024 E(ELEC)=336.165 | | E(HARM)=423.859 E(CDIH)=4.532 E(NCS )=0.000 E(NOE )=5.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5883.300 E(kin)=9005.391 temperature=511.365 | | Etotal =-14888.691 grad(E)=34.088 E(BOND)=3077.502 E(ANGL)=2199.805 | | E(DIHE)=666.245 E(IMPR)=134.027 E(VDW )=1949.922 E(ELEC)=-24789.730 | | E(HARM)=1785.270 E(CDIH)=14.375 E(NCS )=0.000 E(NOE )=73.893 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5728.600 E(kin)=8835.258 temperature=501.704 | | Etotal =-14563.858 grad(E)=35.096 E(BOND)=3235.356 E(ANGL)=2257.144 | | E(DIHE)=671.796 E(IMPR)=130.289 E(VDW )=1958.919 E(ELEC)=-24777.976 | | E(HARM)=1865.575 E(CDIH)=15.482 E(NCS )=0.000 E(NOE )=79.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.746 E(kin)=93.623 temperature=5.316 | | Etotal =136.088 grad(E)=0.505 E(BOND)=162.869 E(ANGL)=72.714 | | E(DIHE)=2.124 E(IMPR)=5.572 E(VDW )=32.986 E(ELEC)=131.810 | | E(HARM)=38.208 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=4.799 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6084.762 E(kin)=8653.524 temperature=491.385 | | Etotal =-14738.286 grad(E)=34.728 E(BOND)=3196.382 E(ANGL)=2216.450 | | E(DIHE)=664.638 E(IMPR)=127.084 E(VDW )=1937.431 E(ELEC)=-24787.785 | | E(HARM)=1814.836 E(CDIH)=14.642 E(NCS )=0.000 E(NOE )=78.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1008.102 E(kin)=357.682 temperature=20.311 | | Etotal =775.503 grad(E)=1.122 E(BOND)=201.540 E(ANGL)=117.069 | | E(DIHE)=10.731 E(IMPR)=8.081 E(VDW )=92.421 E(ELEC)=298.548 | | E(HARM)=368.735 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=5.777 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.02213 0.03691 0.02910 ang. mom. [amu A/ps] : -68067.00325 219312.33396 -69610.42501 kin. ener. [Kcal/mol] : 0.95279 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : -0.00640 0.03281 0.00580 ang. mom. [amu A/ps] : 150907.45310 156520.52567 69404.23810 kin. ener. [Kcal/mol] : 0.40622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/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 14986 exclusions, 5043 interactions(1-4) and 9943 GB exclusions NBONDS: found 775419 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)=-6439.981 E(kin)=8901.490 temperature=505.465 | | Etotal =-15341.471 grad(E)=33.561 E(BOND)=3077.502 E(ANGL)=2199.805 | | E(DIHE)=1998.735 E(IMPR)=134.027 E(VDW )=1949.922 E(ELEC)=-24789.730 | | E(HARM)=0.000 E(CDIH)=14.375 E(NCS )=0.000 E(NOE )=73.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5266.537 E(kin)=8674.682 temperature=492.586 | | Etotal =-13941.219 grad(E)=35.145 E(BOND)=3237.643 E(ANGL)=2457.525 | | E(DIHE)=1829.780 E(IMPR)=144.290 E(VDW )=1552.814 E(ELEC)=-23274.405 | | E(HARM)=0.000 E(CDIH)=22.107 E(NCS )=0.000 E(NOE )=89.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5865.525 E(kin)=8656.391 temperature=491.548 | | Etotal =-14521.916 grad(E)=34.155 E(BOND)=3222.537 E(ANGL)=2322.049 | | E(DIHE)=1885.610 E(IMPR)=145.808 E(VDW )=1933.205 E(ELEC)=-24126.661 | | E(HARM)=0.000 E(CDIH)=17.702 E(NCS )=0.000 E(NOE )=77.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=420.342 E(kin)=97.960 temperature=5.563 | | Etotal =426.587 grad(E)=0.463 E(BOND)=109.336 E(ANGL)=79.712 | | E(DIHE)=48.661 E(IMPR)=5.947 E(VDW )=194.626 E(ELEC)=523.660 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=6.632 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4530.661 E(kin)=8696.682 temperature=493.835 | | Etotal =-13227.343 grad(E)=35.877 E(BOND)=3236.447 E(ANGL)=2564.670 | | E(DIHE)=1866.869 E(IMPR)=171.156 E(VDW )=815.918 E(ELEC)=-21998.488 | | E(HARM)=0.000 E(CDIH)=24.605 E(NCS )=0.000 E(NOE )=91.480 | | 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)=-4927.340 E(kin)=8717.901 temperature=495.040 | | Etotal =-13645.241 grad(E)=34.975 E(BOND)=3292.911 E(ANGL)=2470.828 | | E(DIHE)=1845.067 E(IMPR)=159.522 E(VDW )=1095.691 E(ELEC)=-22622.297 | | E(HARM)=0.000 E(CDIH)=18.107 E(NCS )=0.000 E(NOE )=94.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.670 E(kin)=89.633 temperature=5.090 | | Etotal =246.194 grad(E)=0.423 E(BOND)=98.578 E(ANGL)=56.235 | | E(DIHE)=13.882 E(IMPR)=7.183 E(VDW )=222.468 E(ELEC)=383.756 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=5.182 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5396.432 E(kin)=8687.146 temperature=493.294 | | Etotal =-14083.579 grad(E)=34.565 E(BOND)=3257.724 E(ANGL)=2396.438 | | E(DIHE)=1865.339 E(IMPR)=152.665 E(VDW )=1514.448 E(ELEC)=-23374.479 | | E(HARM)=0.000 E(CDIH)=17.904 E(NCS )=0.000 E(NOE )=86.382 | | 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 100 steps ----------------------- | E(kin)+E(total)=576.454 E(kin)=98.798 temperature=5.610 | | Etotal =559.852 grad(E)=0.604 E(BOND)=109.882 E(ANGL)=101.450 | | E(DIHE)=41.125 E(IMPR)=9.513 E(VDW )=468.021 E(ELEC)=881.204 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=10.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4090.948 E(kin)=8837.352 temperature=501.823 | | Etotal =-12928.300 grad(E)=36.191 E(BOND)=3278.312 E(ANGL)=2560.000 | | E(DIHE)=1894.264 E(IMPR)=175.558 E(VDW )=536.100 E(ELEC)=-21487.386 | | E(HARM)=0.000 E(CDIH)=19.937 E(NCS )=0.000 E(NOE )=94.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4236.812 E(kin)=8755.880 temperature=497.197 | | Etotal =-12992.692 grad(E)=35.638 E(BOND)=3348.589 E(ANGL)=2570.223 | | E(DIHE)=1897.048 E(IMPR)=184.972 E(VDW )=639.979 E(ELEC)=-21748.039 | | E(HARM)=0.000 E(CDIH)=19.075 E(NCS )=0.000 E(NOE )=95.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.529 E(kin)=88.828 temperature=5.044 | | Etotal =119.093 grad(E)=0.406 E(BOND)=103.489 E(ANGL)=51.908 | | E(DIHE)=10.963 E(IMPR)=9.636 E(VDW )=89.567 E(ELEC)=161.960 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=9.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5009.892 E(kin)=8710.058 temperature=494.595 | | Etotal =-13719.950 grad(E)=34.922 E(BOND)=3288.012 E(ANGL)=2454.367 | | E(DIHE)=1875.909 E(IMPR)=163.434 E(VDW )=1222.958 E(ELEC)=-22832.332 | | E(HARM)=0.000 E(CDIH)=18.295 E(NCS )=0.000 E(NOE )=89.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=725.108 E(kin)=100.932 temperature=5.731 | | Etotal =691.474 grad(E)=0.744 E(BOND)=115.992 E(ANGL)=120.295 | | E(DIHE)=37.296 E(IMPR)=17.979 E(VDW )=564.478 E(ELEC)=1055.590 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=10.928 | | 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 747248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3974.080 E(kin)=8889.517 temperature=504.785 | | Etotal =-12863.597 grad(E)=35.637 E(BOND)=3251.462 E(ANGL)=2608.561 | | E(DIHE)=1868.233 E(IMPR)=183.155 E(VDW )=560.930 E(ELEC)=-21461.670 | | E(HARM)=0.000 E(CDIH)=22.312 E(NCS )=0.000 E(NOE )=103.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4045.119 E(kin)=8791.295 temperature=499.208 | | Etotal =-12836.414 grad(E)=35.761 E(BOND)=3375.000 E(ANGL)=2583.232 | | E(DIHE)=1884.495 E(IMPR)=183.165 E(VDW )=581.437 E(ELEC)=-21554.966 | | E(HARM)=0.000 E(CDIH)=19.868 E(NCS )=0.000 E(NOE )=91.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.193 E(kin)=81.685 temperature=4.638 | | Etotal =98.569 grad(E)=0.457 E(BOND)=109.500 E(ANGL)=56.595 | | E(DIHE)=11.620 E(IMPR)=5.373 E(VDW )=17.915 E(ELEC)=82.932 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=9.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4768.699 E(kin)=8730.367 temperature=495.748 | | Etotal =-13499.066 grad(E)=35.132 E(BOND)=3309.759 E(ANGL)=2486.583 | | E(DIHE)=1878.055 E(IMPR)=168.367 E(VDW )=1062.578 E(ELEC)=-22512.991 | | E(HARM)=0.000 E(CDIH)=18.688 E(NCS )=0.000 E(NOE )=89.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=754.847 E(kin)=102.694 temperature=5.831 | | Etotal =712.320 grad(E)=0.774 E(BOND)=120.445 E(ANGL)=121.522 | | E(DIHE)=33.028 E(IMPR)=17.962 E(VDW )=562.337 E(ELEC)=1069.280 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=10.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3796.195 E(kin)=8819.069 temperature=500.785 | | Etotal =-12615.264 grad(E)=35.608 E(BOND)=3416.730 E(ANGL)=2570.003 | | E(DIHE)=1862.738 E(IMPR)=185.844 E(VDW )=528.933 E(ELEC)=-21298.443 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=103.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3880.293 E(kin)=8780.875 temperature=498.616 | | Etotal =-12661.169 grad(E)=35.905 E(BOND)=3391.773 E(ANGL)=2605.932 | | E(DIHE)=1854.631 E(IMPR)=188.095 E(VDW )=558.961 E(ELEC)=-21376.454 | | E(HARM)=0.000 E(CDIH)=18.075 E(NCS )=0.000 E(NOE )=97.819 | | 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)=62.326 E(kin)=66.540 temperature=3.778 | | Etotal =84.431 grad(E)=0.366 E(BOND)=96.810 E(ANGL)=59.020 | | E(DIHE)=12.383 E(IMPR)=5.446 E(VDW )=28.882 E(ELEC)=107.364 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=9.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4591.018 E(kin)=8740.469 temperature=496.322 | | Etotal =-13331.486 grad(E)=35.287 E(BOND)=3326.162 E(ANGL)=2510.453 | | E(DIHE)=1873.370 E(IMPR)=172.312 E(VDW )=961.855 E(ELEC)=-22285.683 | | E(HARM)=0.000 E(CDIH)=18.565 E(NCS )=0.000 E(NOE )=91.480 | | 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 250 steps ----------------------- | E(kin)+E(total)=763.475 E(kin)=98.643 temperature=5.601 | | Etotal =720.886 grad(E)=0.776 E(BOND)=120.649 E(ANGL)=121.613 | | E(DIHE)=31.482 E(IMPR)=18.064 E(VDW )=541.965 E(ELEC)=1060.032 | | E(HARM)=0.000 E(CDIH)=5.141 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 731651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3761.425 E(kin)=8745.977 temperature=496.635 | | Etotal =-12507.402 grad(E)=36.019 E(BOND)=3527.426 E(ANGL)=2585.098 | | E(DIHE)=1865.766 E(IMPR)=188.651 E(VDW )=568.047 E(ELEC)=-21348.844 | | E(HARM)=0.000 E(CDIH)=26.856 E(NCS )=0.000 E(NOE )=79.598 | | 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)=-3705.813 E(kin)=8800.200 temperature=499.714 | | Etotal =-12506.012 grad(E)=36.099 E(BOND)=3418.965 E(ANGL)=2642.583 | | E(DIHE)=1856.842 E(IMPR)=182.453 E(VDW )=533.137 E(ELEC)=-21248.377 | | E(HARM)=0.000 E(CDIH)=16.517 E(NCS )=0.000 E(NOE )=91.868 | | 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)=34.404 E(kin)=70.032 temperature=3.977 | | Etotal =68.697 grad(E)=0.338 E(BOND)=84.929 E(ANGL)=49.018 | | E(DIHE)=7.517 E(IMPR)=5.728 E(VDW )=27.521 E(ELEC)=85.934 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=7.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4443.484 E(kin)=8750.424 temperature=496.887 | | Etotal =-13193.907 grad(E)=35.422 E(BOND)=3341.629 E(ANGL)=2532.474 | | E(DIHE)=1870.616 E(IMPR)=174.002 E(VDW )=890.402 E(ELEC)=-22112.799 | | E(HARM)=0.000 E(CDIH)=18.224 E(NCS )=0.000 E(NOE )=91.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=771.216 E(kin)=97.065 temperature=5.512 | | Etotal =726.974 grad(E)=0.783 E(BOND)=120.534 E(ANGL)=123.086 | | E(DIHE)=29.552 E(IMPR)=17.079 E(VDW )=520.024 E(ELEC)=1042.624 | | E(HARM)=0.000 E(CDIH)=5.120 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 | ------------------------------------------------------------------------------- NBONDS: found 728407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3665.114 E(kin)=8849.154 temperature=502.493 | | Etotal =-12514.268 grad(E)=35.628 E(BOND)=3454.007 E(ANGL)=2626.753 | | E(DIHE)=1838.940 E(IMPR)=178.180 E(VDW )=622.091 E(ELEC)=-21348.918 | | E(HARM)=0.000 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=99.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3713.667 E(kin)=8795.041 temperature=499.421 | | Etotal =-12508.707 grad(E)=36.000 E(BOND)=3394.038 E(ANGL)=2627.925 | | E(DIHE)=1853.635 E(IMPR)=179.416 E(VDW )=597.307 E(ELEC)=-21275.952 | | E(HARM)=0.000 E(CDIH)=17.487 E(NCS )=0.000 E(NOE )=97.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.686 E(kin)=49.689 temperature=2.822 | | Etotal =54.442 grad(E)=0.237 E(BOND)=90.463 E(ANGL)=43.612 | | E(DIHE)=6.191 E(IMPR)=6.075 E(VDW )=37.997 E(ELEC)=66.894 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=11.732 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-4339.224 E(kin)=8756.798 temperature=497.249 | | Etotal =-13096.022 grad(E)=35.505 E(BOND)=3349.116 E(ANGL)=2546.110 | | E(DIHE)=1868.190 E(IMPR)=174.776 E(VDW )=848.531 E(ELEC)=-21993.249 | | E(HARM)=0.000 E(CDIH)=18.119 E(NCS )=0.000 E(NOE )=92.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=758.372 E(kin)=93.125 temperature=5.288 | | Etotal =714.776 grad(E)=0.758 E(BOND)=118.146 E(ANGL)=119.888 | | E(DIHE)=28.095 E(IMPR)=16.089 E(VDW )=492.461 E(ELEC)=1009.040 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=10.760 | | 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 726909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 725922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3676.977 E(kin)=8773.872 temperature=498.219 | | Etotal =-12450.849 grad(E)=36.302 E(BOND)=3502.976 E(ANGL)=2679.434 | | E(DIHE)=1878.297 E(IMPR)=182.278 E(VDW )=686.539 E(ELEC)=-21496.655 | | E(HARM)=0.000 E(CDIH)=24.813 E(NCS )=0.000 E(NOE )=91.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3693.714 E(kin)=8806.385 temperature=500.065 | | Etotal =-12500.098 grad(E)=36.007 E(BOND)=3404.257 E(ANGL)=2658.505 | | E(DIHE)=1843.559 E(IMPR)=180.917 E(VDW )=678.414 E(ELEC)=-21384.875 | | E(HARM)=0.000 E(CDIH)=18.388 E(NCS )=0.000 E(NOE )=100.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.049 E(kin)=47.339 temperature=2.688 | | Etotal =52.850 grad(E)=0.259 E(BOND)=83.659 E(ANGL)=26.787 | | E(DIHE)=11.748 E(IMPR)=5.519 E(VDW )=43.473 E(ELEC)=73.368 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=7.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4258.535 E(kin)=8762.996 temperature=497.601 | | Etotal =-13021.531 grad(E)=35.568 E(BOND)=3356.009 E(ANGL)=2560.160 | | E(DIHE)=1865.111 E(IMPR)=175.543 E(VDW )=827.266 E(ELEC)=-21917.203 | | E(HARM)=0.000 E(CDIH)=18.152 E(NCS )=0.000 E(NOE )=93.430 | | 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 400 steps ----------------------- | E(kin)+E(total)=740.881 E(kin)=90.207 temperature=5.122 | | Etotal =697.304 grad(E)=0.734 E(BOND)=115.849 E(ANGL)=118.524 | | E(DIHE)=27.826 E(IMPR)=15.312 E(VDW )=464.333 E(ELEC)=965.426 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=10.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 726240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3789.780 E(kin)=8775.191 temperature=498.294 | | Etotal =-12564.971 grad(E)=36.164 E(BOND)=3519.818 E(ANGL)=2549.997 | | E(DIHE)=1861.452 E(IMPR)=160.635 E(VDW )=630.853 E(ELEC)=-21394.846 | | E(HARM)=0.000 E(CDIH)=22.473 E(NCS )=0.000 E(NOE )=84.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3737.899 E(kin)=8819.413 temperature=500.805 | | Etotal =-12557.312 grad(E)=35.974 E(BOND)=3386.668 E(ANGL)=2609.049 | | E(DIHE)=1855.978 E(IMPR)=171.511 E(VDW )=639.182 E(ELEC)=-21336.101 | | E(HARM)=0.000 E(CDIH)=18.793 E(NCS )=0.000 E(NOE )=97.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.284 E(kin)=48.770 temperature=2.769 | | Etotal =50.648 grad(E)=0.147 E(BOND)=100.768 E(ANGL)=31.994 | | E(DIHE)=14.503 E(IMPR)=5.105 E(VDW )=33.779 E(ELEC)=81.491 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=6.500 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-4200.687 E(kin)=8769.265 temperature=497.957 | | Etotal =-12969.951 grad(E)=35.613 E(BOND)=3359.415 E(ANGL)=2565.592 | | E(DIHE)=1864.096 E(IMPR)=175.095 E(VDW )=806.368 E(ELEC)=-21852.636 | | E(HARM)=0.000 E(CDIH)=18.224 E(NCS )=0.000 E(NOE )=93.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=717.487 E(kin)=88.384 temperature=5.019 | | Etotal =673.629 grad(E)=0.705 E(BOND)=114.677 E(ANGL)=113.300 | | E(DIHE)=26.830 E(IMPR)=14.591 E(VDW )=441.893 E(ELEC)=928.749 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=10.482 | | 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 727767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3642.299 E(kin)=8804.284 temperature=499.946 | | Etotal =-12446.582 grad(E)=35.779 E(BOND)=3465.811 E(ANGL)=2596.109 | | E(DIHE)=1855.043 E(IMPR)=174.072 E(VDW )=573.863 E(ELEC)=-21233.394 | | E(HARM)=0.000 E(CDIH)=22.965 E(NCS )=0.000 E(NOE )=98.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3739.455 E(kin)=8785.894 temperature=498.901 | | Etotal =-12525.349 grad(E)=36.024 E(BOND)=3387.923 E(ANGL)=2569.651 | | E(DIHE)=1856.273 E(IMPR)=161.202 E(VDW )=611.964 E(ELEC)=-21227.244 | | E(HARM)=0.000 E(CDIH)=20.571 E(NCS )=0.000 E(NOE )=94.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.970 E(kin)=58.280 temperature=3.309 | | Etotal =78.501 grad(E)=0.214 E(BOND)=83.778 E(ANGL)=34.531 | | E(DIHE)=8.021 E(IMPR)=4.251 E(VDW )=38.918 E(ELEC)=92.458 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=6.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-4154.564 E(kin)=8770.928 temperature=498.051 | | Etotal =-12925.491 grad(E)=35.654 E(BOND)=3362.266 E(ANGL)=2565.998 | | E(DIHE)=1863.314 E(IMPR)=173.706 E(VDW )=786.928 E(ELEC)=-21790.097 | | E(HARM)=0.000 E(CDIH)=18.458 E(NCS )=0.000 E(NOE )=93.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=694.763 E(kin)=85.995 temperature=4.883 | | Etotal =653.303 grad(E)=0.683 E(BOND)=112.298 E(ANGL)=108.045 | | E(DIHE)=25.687 E(IMPR)=14.518 E(VDW )=423.433 E(ELEC)=901.317 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=10.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 729302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3624.243 E(kin)=8815.703 temperature=500.594 | | Etotal =-12439.946 grad(E)=35.729 E(BOND)=3496.909 E(ANGL)=2621.388 | | E(DIHE)=1846.049 E(IMPR)=184.173 E(VDW )=716.387 E(ELEC)=-21413.236 | | E(HARM)=0.000 E(CDIH)=11.384 E(NCS )=0.000 E(NOE )=97.000 | | 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)=-3614.587 E(kin)=8804.202 temperature=499.941 | | Etotal =-12418.789 grad(E)=36.094 E(BOND)=3406.065 E(ANGL)=2641.756 | | E(DIHE)=1862.400 E(IMPR)=181.879 E(VDW )=619.786 E(ELEC)=-21241.871 | | E(HARM)=0.000 E(CDIH)=18.871 E(NCS )=0.000 E(NOE )=92.324 | | 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)=12.186 E(kin)=54.765 temperature=3.110 | | Etotal =53.000 grad(E)=0.248 E(BOND)=103.116 E(ANGL)=27.401 | | E(DIHE)=7.889 E(IMPR)=5.681 E(VDW )=43.069 E(ELEC)=92.794 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=4.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4105.475 E(kin)=8773.953 temperature=498.223 | | Etotal =-12879.427 grad(E)=35.694 E(BOND)=3366.248 E(ANGL)=2572.885 | | E(DIHE)=1863.231 E(IMPR)=174.449 E(VDW )=771.733 E(ELEC)=-21740.258 | | E(HARM)=0.000 E(CDIH)=18.496 E(NCS )=0.000 E(NOE )=93.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=680.386 E(kin)=84.184 temperature=4.780 | | Etotal =639.905 grad(E)=0.668 E(BOND)=112.203 E(ANGL)=105.618 | | E(DIHE)=24.608 E(IMPR)=14.145 E(VDW )=406.784 E(ELEC)=874.152 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=9.784 | | 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 731736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3652.940 E(kin)=8774.404 temperature=498.249 | | Etotal =-12427.344 grad(E)=36.068 E(BOND)=3534.876 E(ANGL)=2666.369 | | E(DIHE)=1838.194 E(IMPR)=195.521 E(VDW )=741.429 E(ELEC)=-21524.025 | | E(HARM)=0.000 E(CDIH)=16.218 E(NCS )=0.000 E(NOE )=104.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3658.969 E(kin)=8809.298 temperature=500.230 | | Etotal =-12468.267 grad(E)=36.029 E(BOND)=3399.784 E(ANGL)=2616.331 | | E(DIHE)=1833.814 E(IMPR)=188.074 E(VDW )=727.816 E(ELEC)=-21346.040 | | E(HARM)=0.000 E(CDIH)=17.081 E(NCS )=0.000 E(NOE )=94.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.303 E(kin)=46.293 temperature=2.629 | | Etotal =51.052 grad(E)=0.188 E(BOND)=99.417 E(ANGL)=35.392 | | E(DIHE)=8.304 E(IMPR)=5.387 E(VDW )=16.753 E(ELEC)=82.751 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=6.051 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4068.266 E(kin)=8776.898 temperature=498.390 | | Etotal =-12845.164 grad(E)=35.722 E(BOND)=3369.042 E(ANGL)=2576.505 | | E(DIHE)=1860.779 E(IMPR)=175.584 E(VDW )=768.073 E(ELEC)=-21707.406 | | E(HARM)=0.000 E(CDIH)=18.378 E(NCS )=0.000 E(NOE )=93.880 | | 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 600 steps ----------------------- | E(kin)+E(total)=663.064 E(kin)=82.283 temperature=4.672 | | Etotal =623.287 grad(E)=0.649 E(BOND)=111.580 E(ANGL)=102.343 | | E(DIHE)=25.039 E(IMPR)=14.142 E(VDW )=389.685 E(ELEC)=844.338 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=9.534 | | 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 734473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3633.452 E(kin)=8777.868 temperature=498.446 | | Etotal =-12411.320 grad(E)=35.914 E(BOND)=3398.311 E(ANGL)=2642.348 | | E(DIHE)=1848.358 E(IMPR)=182.569 E(VDW )=699.386 E(ELEC)=-21316.397 | | E(HARM)=0.000 E(CDIH)=21.422 E(NCS )=0.000 E(NOE )=112.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3671.575 E(kin)=8802.298 temperature=499.833 | | Etotal =-12473.872 grad(E)=35.926 E(BOND)=3370.903 E(ANGL)=2610.170 | | E(DIHE)=1850.638 E(IMPR)=187.283 E(VDW )=737.304 E(ELEC)=-21344.185 | | E(HARM)=0.000 E(CDIH)=19.486 E(NCS )=0.000 E(NOE )=94.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.115 E(kin)=48.349 temperature=2.745 | | Etotal =49.668 grad(E)=0.104 E(BOND)=87.958 E(ANGL)=42.035 | | E(DIHE)=5.271 E(IMPR)=11.058 E(VDW )=52.669 E(ELEC)=87.091 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=9.141 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-4037.751 E(kin)=8778.852 temperature=498.501 | | Etotal =-12816.603 grad(E)=35.737 E(BOND)=3369.185 E(ANGL)=2579.095 | | E(DIHE)=1859.999 E(IMPR)=176.484 E(VDW )=765.706 E(ELEC)=-21679.466 | | E(HARM)=0.000 E(CDIH)=18.463 E(NCS )=0.000 E(NOE )=93.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=645.791 E(kin)=80.469 temperature=4.569 | | Etotal =607.109 grad(E)=0.626 E(BOND)=109.944 E(ANGL)=99.422 | | E(DIHE)=24.252 E(IMPR)=14.274 E(VDW )=374.772 E(ELEC)=817.324 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=9.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3608.348 E(kin)=8805.490 temperature=500.014 | | Etotal =-12413.838 grad(E)=36.244 E(BOND)=3416.792 E(ANGL)=2689.880 | | E(DIHE)=1835.227 E(IMPR)=190.453 E(VDW )=661.796 E(ELEC)=-21283.989 | | E(HARM)=0.000 E(CDIH)=12.540 E(NCS )=0.000 E(NOE )=63.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3657.868 E(kin)=8804.510 temperature=499.958 | | Etotal =-12462.377 grad(E)=35.923 E(BOND)=3356.993 E(ANGL)=2636.901 | | E(DIHE)=1844.460 E(IMPR)=188.456 E(VDW )=724.424 E(ELEC)=-21327.432 | | E(HARM)=0.000 E(CDIH)=19.975 E(NCS )=0.000 E(NOE )=93.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.994 E(kin)=46.529 temperature=2.642 | | Etotal =57.329 grad(E)=0.142 E(BOND)=87.875 E(ANGL)=52.963 | | E(DIHE)=10.008 E(IMPR)=4.868 E(VDW )=30.791 E(ELEC)=82.530 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=16.330 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-4010.617 E(kin)=8780.685 temperature=498.605 | | Etotal =-12791.301 grad(E)=35.751 E(BOND)=3368.315 E(ANGL)=2583.224 | | E(DIHE)=1858.889 E(IMPR)=177.339 E(VDW )=762.758 E(ELEC)=-21654.321 | | E(HARM)=0.000 E(CDIH)=18.571 E(NCS )=0.000 E(NOE )=93.924 | | 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 700 steps ----------------------- | E(kin)+E(total)=630.029 E(kin)=78.810 temperature=4.475 | | Etotal =592.293 grad(E)=0.606 E(BOND)=108.562 E(ANGL)=97.983 | | E(DIHE)=23.860 E(IMPR)=14.156 E(VDW )=361.389 E(ELEC)=793.101 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=10.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3715.132 E(kin)=8878.519 temperature=504.161 | | Etotal =-12593.651 grad(E)=35.372 E(BOND)=3305.679 E(ANGL)=2584.687 | | E(DIHE)=1849.351 E(IMPR)=191.823 E(VDW )=710.438 E(ELEC)=-21349.877 | | E(HARM)=0.000 E(CDIH)=20.686 E(NCS )=0.000 E(NOE )=93.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3713.774 E(kin)=8818.642 temperature=500.761 | | Etotal =-12532.416 grad(E)=35.734 E(BOND)=3340.571 E(ANGL)=2614.736 | | E(DIHE)=1840.307 E(IMPR)=185.530 E(VDW )=673.262 E(ELEC)=-21292.700 | | E(HARM)=0.000 E(CDIH)=19.108 E(NCS )=0.000 E(NOE )=86.771 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.090 E(kin)=52.712 temperature=2.993 | | Etotal =47.497 grad(E)=0.247 E(BOND)=76.209 E(ANGL)=44.172 | | E(DIHE)=7.468 E(IMPR)=6.447 E(VDW )=26.225 E(ELEC)=72.310 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=13.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3990.827 E(kin)=8783.215 temperature=498.749 | | Etotal =-12774.042 grad(E)=35.750 E(BOND)=3366.465 E(ANGL)=2585.325 | | E(DIHE)=1857.650 E(IMPR)=177.886 E(VDW )=756.791 E(ELEC)=-21630.213 | | E(HARM)=0.000 E(CDIH)=18.607 E(NCS )=0.000 E(NOE )=93.447 | | 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 750 steps ----------------------- | E(kin)+E(total)=613.209 E(kin)=77.922 temperature=4.425 | | Etotal =575.973 grad(E)=0.589 E(BOND)=106.935 E(ANGL)=95.669 | | E(DIHE)=23.592 E(IMPR)=13.927 E(VDW )=349.914 E(ELEC)=771.726 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=10.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3805.490 E(kin)=8865.598 temperature=503.427 | | Etotal =-12671.087 grad(E)=35.128 E(BOND)=3289.212 E(ANGL)=2558.573 | | E(DIHE)=1840.429 E(IMPR)=196.746 E(VDW )=633.702 E(ELEC)=-21326.268 | | E(HARM)=0.000 E(CDIH)=25.038 E(NCS )=0.000 E(NOE )=111.481 | | 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)=-3722.567 E(kin)=8814.965 temperature=500.552 | | Etotal =-12537.533 grad(E)=35.702 E(BOND)=3328.526 E(ANGL)=2652.290 | | E(DIHE)=1848.893 E(IMPR)=194.348 E(VDW )=701.645 E(ELEC)=-21380.317 | | E(HARM)=0.000 E(CDIH)=21.410 E(NCS )=0.000 E(NOE )=95.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.155 E(kin)=55.118 temperature=3.130 | | Etotal =65.945 grad(E)=0.238 E(BOND)=98.061 E(ANGL)=54.458 | | E(DIHE)=5.042 E(IMPR)=5.906 E(VDW )=39.259 E(ELEC)=63.239 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=8.142 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3974.061 E(kin)=8785.199 temperature=498.862 | | Etotal =-12759.260 grad(E)=35.747 E(BOND)=3364.094 E(ANGL)=2589.510 | | E(DIHE)=1857.103 E(IMPR)=178.914 E(VDW )=753.345 E(ELEC)=-21614.594 | | E(HARM)=0.000 E(CDIH)=18.782 E(NCS )=0.000 E(NOE )=93.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=597.332 E(kin)=77.080 temperature=4.377 | | Etotal =560.856 grad(E)=0.574 E(BOND)=106.797 E(ANGL)=95.019 | | E(DIHE)=22.975 E(IMPR)=14.139 E(VDW )=339.208 E(ELEC)=749.831 | | E(HARM)=0.000 E(CDIH)=4.999 E(NCS )=0.000 E(NOE )=10.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3825.434 E(kin)=8839.151 temperature=501.925 | | Etotal =-12664.584 grad(E)=35.409 E(BOND)=3261.379 E(ANGL)=2567.816 | | E(DIHE)=1831.641 E(IMPR)=178.901 E(VDW )=666.285 E(ELEC)=-21272.632 | | E(HARM)=0.000 E(CDIH)=15.788 E(NCS )=0.000 E(NOE )=86.238 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3803.164 E(kin)=8808.161 temperature=500.166 | | Etotal =-12611.325 grad(E)=35.632 E(BOND)=3328.526 E(ANGL)=2604.387 | | E(DIHE)=1816.083 E(IMPR)=183.885 E(VDW )=697.545 E(ELEC)=-21360.505 | | E(HARM)=0.000 E(CDIH)=18.247 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)=15.079 E(kin)=56.445 temperature=3.205 | | Etotal =61.510 grad(E)=0.442 E(BOND)=91.488 E(ANGL)=54.101 | | E(DIHE)=10.647 E(IMPR)=6.552 E(VDW )=47.949 E(ELEC)=77.716 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=7.725 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-3964.008 E(kin)=8786.550 temperature=498.939 | | Etotal =-12750.558 grad(E)=35.740 E(BOND)=3362.002 E(ANGL)=2590.385 | | E(DIHE)=1854.690 E(IMPR)=179.207 E(VDW )=750.062 E(ELEC)=-21599.648 | | E(HARM)=0.000 E(CDIH)=18.751 E(NCS )=0.000 E(NOE )=93.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=580.902 E(kin)=76.213 temperature=4.328 | | Etotal =545.427 grad(E)=0.568 E(BOND)=106.288 E(ANGL)=93.177 | | E(DIHE)=24.426 E(IMPR)=13.858 E(VDW )=329.547 E(ELEC)=730.139 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=10.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3676.931 E(kin)=8784.248 temperature=498.808 | | Etotal =-12461.180 grad(E)=36.152 E(BOND)=3267.560 E(ANGL)=2662.037 | | E(DIHE)=1856.960 E(IMPR)=183.613 E(VDW )=715.148 E(ELEC)=-21274.910 | | E(HARM)=0.000 E(CDIH)=18.108 E(NCS )=0.000 E(NOE )=110.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3767.976 E(kin)=8787.943 temperature=499.018 | | Etotal =-12555.918 grad(E)=35.646 E(BOND)=3321.188 E(ANGL)=2614.853 | | E(DIHE)=1836.165 E(IMPR)=187.469 E(VDW )=693.707 E(ELEC)=-21321.125 | | E(HARM)=0.000 E(CDIH)=17.575 E(NCS )=0.000 E(NOE )=94.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.381 E(kin)=56.964 temperature=3.235 | | Etotal =78.841 grad(E)=0.447 E(BOND)=89.448 E(ANGL)=52.591 | | E(DIHE)=12.342 E(IMPR)=8.425 E(VDW )=19.543 E(ELEC)=73.174 | | E(HARM)=0.000 E(CDIH)=5.095 E(NCS )=0.000 E(NOE )=9.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3953.117 E(kin)=8786.627 temperature=498.943 | | Etotal =-12739.745 grad(E)=35.735 E(BOND)=3359.734 E(ANGL)=2591.744 | | E(DIHE)=1853.661 E(IMPR)=179.666 E(VDW )=746.931 E(ELEC)=-21584.174 | | E(HARM)=0.000 E(CDIH)=18.685 E(NCS )=0.000 E(NOE )=94.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=566.424 E(kin)=75.274 temperature=4.274 | | Etotal =532.256 grad(E)=0.562 E(BOND)=105.837 E(ANGL)=91.568 | | E(DIHE)=24.289 E(IMPR)=13.744 E(VDW )=320.555 E(ELEC)=712.639 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=10.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742152 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3704.232 E(kin)=8750.999 temperature=496.920 | | Etotal =-12455.231 grad(E)=36.195 E(BOND)=3306.827 E(ANGL)=2634.498 | | E(DIHE)=1843.564 E(IMPR)=191.281 E(VDW )=850.685 E(ELEC)=-21394.126 | | E(HARM)=0.000 E(CDIH)=30.468 E(NCS )=0.000 E(NOE )=81.573 | | 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)=-3758.052 E(kin)=8808.804 temperature=500.202 | | Etotal =-12566.856 grad(E)=35.651 E(BOND)=3333.112 E(ANGL)=2592.867 | | E(DIHE)=1859.103 E(IMPR)=187.471 E(VDW )=746.898 E(ELEC)=-21399.846 | | E(HARM)=0.000 E(CDIH)=21.109 E(NCS )=0.000 E(NOE )=92.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.378 E(kin)=63.307 temperature=3.595 | | Etotal =72.537 grad(E)=0.392 E(BOND)=78.343 E(ANGL)=49.236 | | E(DIHE)=6.847 E(IMPR)=7.836 E(VDW )=55.826 E(ELEC)=67.287 | | E(HARM)=0.000 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=7.262 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3942.851 E(kin)=8787.795 temperature=499.009 | | Etotal =-12730.645 grad(E)=35.730 E(BOND)=3358.333 E(ANGL)=2591.804 | | E(DIHE)=1853.947 E(IMPR)=180.077 E(VDW )=746.930 E(ELEC)=-21574.473 | | E(HARM)=0.000 E(CDIH)=18.813 E(NCS )=0.000 E(NOE )=93.924 | | 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 950 steps ----------------------- | E(kin)+E(total)=553.124 E(kin)=74.855 temperature=4.251 | | Etotal =519.763 grad(E)=0.555 E(BOND)=104.739 E(ANGL)=89.839 | | E(DIHE)=23.724 E(IMPR)=13.610 E(VDW )=312.268 E(ELEC)=695.023 | | E(HARM)=0.000 E(CDIH)=5.096 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 742450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3777.281 E(kin)=8884.032 temperature=504.474 | | Etotal =-12661.313 grad(E)=35.732 E(BOND)=3203.038 E(ANGL)=2626.716 | | E(DIHE)=1834.508 E(IMPR)=196.130 E(VDW )=648.916 E(ELEC)=-21303.042 | | E(HARM)=0.000 E(CDIH)=28.841 E(NCS )=0.000 E(NOE )=103.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3732.804 E(kin)=8817.045 temperature=500.670 | | Etotal =-12549.849 grad(E)=35.654 E(BOND)=3337.104 E(ANGL)=2610.258 | | E(DIHE)=1837.477 E(IMPR)=199.035 E(VDW )=711.174 E(ELEC)=-21368.341 | | E(HARM)=0.000 E(CDIH)=22.699 E(NCS )=0.000 E(NOE )=100.744 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.442 E(kin)=53.240 temperature=3.023 | | Etotal =57.264 grad(E)=0.263 E(BOND)=91.510 E(ANGL)=47.523 | | E(DIHE)=13.264 E(IMPR)=5.051 E(VDW )=79.741 E(ELEC)=90.499 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=7.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3932.348 E(kin)=8789.257 temperature=499.092 | | Etotal =-12721.606 grad(E)=35.726 E(BOND)=3357.272 E(ANGL)=2592.726 | | E(DIHE)=1853.124 E(IMPR)=181.025 E(VDW )=745.142 E(ELEC)=-21564.166 | | E(HARM)=0.000 E(CDIH)=19.007 E(NCS )=0.000 E(NOE )=94.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=541.071 E(kin)=74.199 temperature=4.213 | | Etotal =508.293 grad(E)=0.544 E(BOND)=104.220 E(ANGL)=88.298 | | E(DIHE)=23.588 E(IMPR)=13.940 E(VDW )=304.983 E(ELEC)=679.214 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=10.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3689.221 E(kin)=8736.475 temperature=496.095 | | Etotal =-12425.696 grad(E)=36.042 E(BOND)=3290.748 E(ANGL)=2632.796 | | E(DIHE)=1859.759 E(IMPR)=176.310 E(VDW )=581.365 E(ELEC)=-21076.944 | | E(HARM)=0.000 E(CDIH)=20.894 E(NCS )=0.000 E(NOE )=89.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3755.620 E(kin)=8790.610 temperature=499.169 | | Etotal =-12546.229 grad(E)=35.637 E(BOND)=3332.296 E(ANGL)=2599.405 | | E(DIHE)=1853.544 E(IMPR)=184.597 E(VDW )=668.431 E(ELEC)=-21297.434 | | E(HARM)=0.000 E(CDIH)=21.447 E(NCS )=0.000 E(NOE )=91.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.332 E(kin)=54.624 temperature=3.102 | | Etotal =67.393 grad(E)=0.248 E(BOND)=75.991 E(ANGL)=40.819 | | E(DIHE)=7.305 E(IMPR)=7.422 E(VDW )=25.177 E(ELEC)=103.470 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=9.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3923.933 E(kin)=8789.322 temperature=499.096 | | Etotal =-12713.254 grad(E)=35.722 E(BOND)=3356.082 E(ANGL)=2593.044 | | E(DIHE)=1853.144 E(IMPR)=181.195 E(VDW )=741.489 E(ELEC)=-21551.465 | | E(HARM)=0.000 E(CDIH)=19.123 E(NCS )=0.000 E(NOE )=94.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=529.440 E(kin)=73.386 temperature=4.167 | | Etotal =497.665 grad(E)=0.534 E(BOND)=103.189 E(ANGL)=86.641 | | E(DIHE)=23.075 E(IMPR)=13.721 E(VDW )=298.131 E(ELEC)=665.658 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=10.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3725.850 E(kin)=8783.986 temperature=498.793 | | Etotal =-12509.837 grad(E)=36.178 E(BOND)=3290.503 E(ANGL)=2685.030 | | E(DIHE)=1821.655 E(IMPR)=188.961 E(VDW )=629.460 E(ELEC)=-21237.645 | | E(HARM)=0.000 E(CDIH)=15.737 E(NCS )=0.000 E(NOE )=96.461 | | 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)=-3691.780 E(kin)=8812.349 temperature=500.403 | | Etotal =-12504.129 grad(E)=35.698 E(BOND)=3334.803 E(ANGL)=2616.619 | | E(DIHE)=1843.177 E(IMPR)=176.752 E(VDW )=605.396 E(ELEC)=-21188.511 | | E(HARM)=0.000 E(CDIH)=16.602 E(NCS )=0.000 E(NOE )=91.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.198 E(kin)=54.785 temperature=3.111 | | Etotal =63.726 grad(E)=0.300 E(BOND)=67.646 E(ANGL)=48.994 | | E(DIHE)=15.523 E(IMPR)=13.136 E(VDW )=42.405 E(ELEC)=73.260 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=9.117 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3913.380 E(kin)=8790.368 temperature=499.155 | | Etotal =-12703.749 grad(E)=35.721 E(BOND)=3355.115 E(ANGL)=2594.116 | | E(DIHE)=1852.691 E(IMPR)=180.993 E(VDW )=735.303 E(ELEC)=-21534.967 | | E(HARM)=0.000 E(CDIH)=19.009 E(NCS )=0.000 E(NOE )=93.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=519.574 E(kin)=72.802 temperature=4.134 | | Etotal =488.359 grad(E)=0.526 E(BOND)=101.939 E(ANGL)=85.432 | | E(DIHE)=22.880 E(IMPR)=13.726 E(VDW )=292.793 E(ELEC)=654.919 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=10.143 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3684.600 E(kin)=8715.326 temperature=494.894 | | Etotal =-12399.927 grad(E)=36.364 E(BOND)=3405.219 E(ANGL)=2641.530 | | E(DIHE)=1825.576 E(IMPR)=193.841 E(VDW )=685.389 E(ELEC)=-21252.567 | | E(HARM)=0.000 E(CDIH)=13.691 E(NCS )=0.000 E(NOE )=87.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3714.525 E(kin)=8799.028 temperature=499.647 | | Etotal =-12513.553 grad(E)=35.729 E(BOND)=3346.697 E(ANGL)=2613.855 | | E(DIHE)=1833.207 E(IMPR)=187.119 E(VDW )=701.078 E(ELEC)=-21311.324 | | E(HARM)=0.000 E(CDIH)=19.893 E(NCS )=0.000 E(NOE )=95.924 | | 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)=16.043 E(kin)=49.442 temperature=2.808 | | Etotal =54.670 grad(E)=0.380 E(BOND)=69.957 E(ANGL)=38.990 | | E(DIHE)=10.109 E(IMPR)=4.515 E(VDW )=30.080 E(ELEC)=50.930 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=5.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3904.734 E(kin)=8790.745 temperature=499.177 | | Etotal =-12695.479 grad(E)=35.721 E(BOND)=3354.749 E(ANGL)=2594.974 | | E(DIHE)=1851.844 E(IMPR)=181.259 E(VDW )=733.815 E(ELEC)=-21525.243 | | E(HARM)=0.000 E(CDIH)=19.047 E(NCS )=0.000 E(NOE )=94.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=509.780 E(kin)=71.966 temperature=4.087 | | Etotal =479.333 grad(E)=0.520 E(BOND)=100.774 E(ANGL)=84.046 | | E(DIHE)=22.825 E(IMPR)=13.515 E(VDW )=286.511 E(ELEC)=642.233 | | E(HARM)=0.000 E(CDIH)=5.250 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 745329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3671.960 E(kin)=8781.934 temperature=498.676 | | Etotal =-12453.894 grad(E)=35.631 E(BOND)=3362.962 E(ANGL)=2494.194 | | E(DIHE)=1844.828 E(IMPR)=183.844 E(VDW )=677.106 E(ELEC)=-21103.865 | | E(HARM)=0.000 E(CDIH)=15.573 E(NCS )=0.000 E(NOE )=71.464 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3736.162 E(kin)=8804.132 temperature=499.937 | | Etotal =-12540.294 grad(E)=35.644 E(BOND)=3325.136 E(ANGL)=2548.939 | | E(DIHE)=1831.995 E(IMPR)=187.163 E(VDW )=648.985 E(ELEC)=-21187.621 | | E(HARM)=0.000 E(CDIH)=15.824 E(NCS )=0.000 E(NOE )=89.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.124 E(kin)=63.081 temperature=3.582 | | Etotal =80.065 grad(E)=0.455 E(BOND)=79.880 E(ANGL)=44.073 | | E(DIHE)=12.215 E(IMPR)=8.501 E(VDW )=35.481 E(ELEC)=109.638 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=10.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3897.711 E(kin)=8791.303 temperature=499.208 | | Etotal =-12689.013 grad(E)=35.718 E(BOND)=3353.515 E(ANGL)=2593.056 | | E(DIHE)=1851.017 E(IMPR)=181.505 E(VDW )=730.280 E(ELEC)=-21511.176 | | E(HARM)=0.000 E(CDIH)=18.913 E(NCS )=0.000 E(NOE )=93.876 | | 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 1200 steps ----------------------- | E(kin)+E(total)=500.271 E(kin)=71.668 temperature=4.070 | | Etotal =470.548 grad(E)=0.518 E(BOND)=100.166 E(ANGL)=83.276 | | E(DIHE)=22.830 E(IMPR)=13.396 E(VDW )=281.083 E(ELEC)=632.716 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=10.072 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3596.811 E(kin)=8773.595 temperature=498.203 | | Etotal =-12370.406 grad(E)=35.524 E(BOND)=3381.374 E(ANGL)=2537.376 | | E(DIHE)=1842.322 E(IMPR)=199.559 E(VDW )=695.596 E(ELEC)=-21140.769 | | E(HARM)=0.000 E(CDIH)=18.693 E(NCS )=0.000 E(NOE )=95.443 | | 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)=-3619.868 E(kin)=8794.821 temperature=499.408 | | Etotal =-12414.689 grad(E)=35.811 E(BOND)=3336.457 E(ANGL)=2575.890 | | E(DIHE)=1842.743 E(IMPR)=186.991 E(VDW )=675.906 E(ELEC)=-21138.043 | | E(HARM)=0.000 E(CDIH)=18.409 E(NCS )=0.000 E(NOE )=86.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.453 E(kin)=51.198 temperature=2.907 | | Etotal =52.080 grad(E)=0.303 E(BOND)=68.725 E(ANGL)=41.760 | | E(DIHE)=8.373 E(IMPR)=6.861 E(VDW )=28.521 E(ELEC)=46.182 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=9.388 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3886.597 E(kin)=8791.443 temperature=499.216 | | Etotal =-12678.040 grad(E)=35.722 E(BOND)=3352.833 E(ANGL)=2592.369 | | E(DIHE)=1850.686 E(IMPR)=181.725 E(VDW )=728.105 E(ELEC)=-21496.250 | | E(HARM)=0.000 E(CDIH)=18.893 E(NCS )=0.000 E(NOE )=93.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=493.193 E(kin)=70.966 temperature=4.030 | | Etotal =464.281 grad(E)=0.511 E(BOND)=99.156 E(ANGL)=82.089 | | E(DIHE)=22.490 E(IMPR)=13.241 E(VDW )=275.669 E(ELEC)=624.298 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=10.137 | | 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 749015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3547.935 E(kin)=8838.642 temperature=501.897 | | Etotal =-12386.577 grad(E)=35.320 E(BOND)=3364.206 E(ANGL)=2517.448 | | E(DIHE)=1851.905 E(IMPR)=186.044 E(VDW )=594.973 E(ELEC)=-21015.164 | | E(HARM)=0.000 E(CDIH)=23.455 E(NCS )=0.000 E(NOE )=90.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3550.740 E(kin)=8800.531 temperature=499.732 | | Etotal =-12351.272 grad(E)=35.805 E(BOND)=3332.259 E(ANGL)=2609.813 | | E(DIHE)=1841.390 E(IMPR)=194.763 E(VDW )=639.250 E(ELEC)=-21079.121 | | E(HARM)=0.000 E(CDIH)=19.169 E(NCS )=0.000 E(NOE )=91.207 | | 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)=25.525 E(kin)=57.781 temperature=3.281 | | Etotal =61.191 grad(E)=0.365 E(BOND)=59.976 E(ANGL)=51.090 | | E(DIHE)=8.036 E(IMPR)=4.735 E(VDW )=62.995 E(ELEC)=73.686 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=6.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3873.679 E(kin)=8791.793 temperature=499.236 | | Etotal =-12665.472 grad(E)=35.725 E(BOND)=3352.042 E(ANGL)=2593.040 | | E(DIHE)=1850.328 E(IMPR)=182.226 E(VDW )=724.688 E(ELEC)=-21480.207 | | E(HARM)=0.000 E(CDIH)=18.903 E(NCS )=0.000 E(NOE )=93.508 | | 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 1300 steps ----------------------- | E(kin)+E(total)=487.936 E(kin)=70.526 temperature=4.005 | | Etotal =459.738 grad(E)=0.507 E(BOND)=98.020 E(ANGL)=81.185 | | E(DIHE)=22.182 E(IMPR)=13.256 E(VDW )=271.137 E(ELEC)=617.577 | | E(HARM)=0.000 E(CDIH)=5.141 E(NCS )=0.000 E(NOE )=10.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3660.105 E(kin)=8927.633 temperature=506.950 | | Etotal =-12587.738 grad(E)=34.826 E(BOND)=3299.894 E(ANGL)=2545.159 | | E(DIHE)=1839.628 E(IMPR)=187.314 E(VDW )=499.800 E(ELEC)=-21074.890 | | E(HARM)=0.000 E(CDIH)=14.421 E(NCS )=0.000 E(NOE )=100.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3631.243 E(kin)=8820.708 temperature=500.878 | | Etotal =-12451.951 grad(E)=35.674 E(BOND)=3310.657 E(ANGL)=2568.759 | | E(DIHE)=1844.096 E(IMPR)=185.184 E(VDW )=545.151 E(ELEC)=-21018.804 | | E(HARM)=0.000 E(CDIH)=21.884 E(NCS )=0.000 E(NOE )=91.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.683 E(kin)=71.618 temperature=4.067 | | Etotal =82.768 grad(E)=0.435 E(BOND)=58.208 E(ANGL)=59.455 | | E(DIHE)=10.023 E(IMPR)=5.482 E(VDW )=26.568 E(ELEC)=72.596 | | E(HARM)=0.000 E(CDIH)=6.719 E(NCS )=0.000 E(NOE )=13.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3864.700 E(kin)=8792.864 temperature=499.297 | | Etotal =-12657.564 grad(E)=35.723 E(BOND)=3350.509 E(ANGL)=2592.141 | | E(DIHE)=1850.097 E(IMPR)=182.336 E(VDW )=718.038 E(ELEC)=-21463.118 | | E(HARM)=0.000 E(CDIH)=19.014 E(NCS )=0.000 E(NOE )=93.419 | | 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 1350 steps ----------------------- | E(kin)+E(total)=481.109 E(kin)=70.778 temperature=4.019 | | Etotal =453.223 grad(E)=0.504 E(BOND)=97.152 E(ANGL)=80.616 | | E(DIHE)=21.884 E(IMPR)=13.063 E(VDW )=268.269 E(ELEC)=612.424 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=10.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3603.408 E(kin)=8762.263 temperature=497.559 | | Etotal =-12365.671 grad(E)=35.396 E(BOND)=3389.117 E(ANGL)=2560.328 | | E(DIHE)=1855.727 E(IMPR)=183.790 E(VDW )=600.385 E(ELEC)=-21059.448 | | E(HARM)=0.000 E(CDIH)=23.850 E(NCS )=0.000 E(NOE )=80.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3656.947 E(kin)=8795.205 temperature=499.430 | | Etotal =-12452.152 grad(E)=35.653 E(BOND)=3309.023 E(ANGL)=2589.240 | | E(DIHE)=1840.292 E(IMPR)=180.464 E(VDW )=570.981 E(ELEC)=-21053.116 | | E(HARM)=0.000 E(CDIH)=19.709 E(NCS )=0.000 E(NOE )=91.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.604 E(kin)=64.061 temperature=3.638 | | Etotal =76.811 grad(E)=0.448 E(BOND)=58.461 E(ANGL)=54.354 | | E(DIHE)=5.572 E(IMPR)=7.393 E(VDW )=25.757 E(ELEC)=40.616 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=13.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3857.280 E(kin)=8792.947 temperature=499.302 | | Etotal =-12650.228 grad(E)=35.721 E(BOND)=3349.027 E(ANGL)=2592.037 | | E(DIHE)=1849.747 E(IMPR)=182.269 E(VDW )=712.786 E(ELEC)=-21448.475 | | E(HARM)=0.000 E(CDIH)=19.039 E(NCS )=0.000 E(NOE )=93.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=474.051 E(kin)=70.550 temperature=4.006 | | Etotal =446.921 grad(E)=0.503 E(BOND)=96.347 E(ANGL)=79.828 | | E(DIHE)=21.592 E(IMPR)=12.908 E(VDW )=264.889 E(ELEC)=606.232 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=10.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 750472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3582.780 E(kin)=8826.206 temperature=501.190 | | Etotal =-12408.986 grad(E)=35.519 E(BOND)=3311.651 E(ANGL)=2546.920 | | E(DIHE)=1867.037 E(IMPR)=175.065 E(VDW )=655.256 E(ELEC)=-21086.179 | | E(HARM)=0.000 E(CDIH)=24.482 E(NCS )=0.000 E(NOE )=96.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3601.311 E(kin)=8805.016 temperature=499.987 | | Etotal =-12406.328 grad(E)=35.745 E(BOND)=3318.975 E(ANGL)=2568.752 | | E(DIHE)=1857.085 E(IMPR)=177.685 E(VDW )=562.516 E(ELEC)=-20999.545 | | E(HARM)=0.000 E(CDIH)=20.697 E(NCS )=0.000 E(NOE )=87.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.084 E(kin)=60.968 temperature=3.462 | | Etotal =66.163 grad(E)=0.339 E(BOND)=55.963 E(ANGL)=47.869 | | E(DIHE)=8.250 E(IMPR)=3.600 E(VDW )=33.841 E(ELEC)=45.883 | | E(HARM)=0.000 E(CDIH)=7.776 E(NCS )=0.000 E(NOE )=8.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3848.454 E(kin)=8793.364 temperature=499.325 | | Etotal =-12641.818 grad(E)=35.722 E(BOND)=3347.991 E(ANGL)=2591.234 | | E(DIHE)=1850.000 E(IMPR)=182.111 E(VDW )=707.605 E(ELEC)=-21432.995 | | E(HARM)=0.000 E(CDIH)=19.096 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=468.179 E(kin)=70.276 temperature=3.991 | | Etotal =441.568 grad(E)=0.498 E(BOND)=95.398 E(ANGL)=79.056 | | E(DIHE)=21.314 E(IMPR)=12.729 E(VDW )=261.798 E(ELEC)=601.354 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=10.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3555.143 E(kin)=8830.403 temperature=501.429 | | Etotal =-12385.546 grad(E)=35.514 E(BOND)=3371.568 E(ANGL)=2591.019 | | E(DIHE)=1849.574 E(IMPR)=178.277 E(VDW )=696.292 E(ELEC)=-21192.674 | | E(HARM)=0.000 E(CDIH)=16.078 E(NCS )=0.000 E(NOE )=104.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3604.514 E(kin)=8802.693 temperature=499.855 | | Etotal =-12407.208 grad(E)=35.718 E(BOND)=3312.602 E(ANGL)=2578.527 | | E(DIHE)=1854.442 E(IMPR)=173.274 E(VDW )=604.513 E(ELEC)=-21047.757 | | E(HARM)=0.000 E(CDIH)=21.663 E(NCS )=0.000 E(NOE )=95.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.847 E(kin)=58.470 temperature=3.320 | | Etotal =69.278 grad(E)=0.386 E(BOND)=59.507 E(ANGL)=45.719 | | E(DIHE)=6.554 E(IMPR)=5.595 E(VDW )=54.649 E(ELEC)=55.179 | | E(HARM)=0.000 E(CDIH)=4.841 E(NCS )=0.000 E(NOE )=7.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3840.323 E(kin)=8793.675 temperature=499.343 | | Etotal =-12633.997 grad(E)=35.721 E(BOND)=3346.811 E(ANGL)=2590.811 | | E(DIHE)=1850.148 E(IMPR)=181.816 E(VDW )=704.168 E(ELEC)=-21420.153 | | E(HARM)=0.000 E(CDIH)=19.181 E(NCS )=0.000 E(NOE )=93.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=462.429 E(kin)=69.935 temperature=3.971 | | Etotal =436.367 grad(E)=0.495 E(BOND)=94.635 E(ANGL)=78.208 | | E(DIHE)=21.005 E(IMPR)=12.656 E(VDW )=258.255 E(ELEC)=595.362 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=10.253 | | 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 750893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3626.021 E(kin)=8704.014 temperature=494.252 | | Etotal =-12330.034 grad(E)=36.118 E(BOND)=3445.675 E(ANGL)=2561.802 | | E(DIHE)=1846.105 E(IMPR)=180.677 E(VDW )=719.569 E(ELEC)=-21179.434 | | E(HARM)=0.000 E(CDIH)=18.405 E(NCS )=0.000 E(NOE )=77.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3613.501 E(kin)=8812.730 temperature=500.425 | | Etotal =-12426.231 grad(E)=35.763 E(BOND)=3316.407 E(ANGL)=2575.524 | | E(DIHE)=1847.366 E(IMPR)=176.590 E(VDW )=688.053 E(ELEC)=-21131.630 | | E(HARM)=0.000 E(CDIH)=19.759 E(NCS )=0.000 E(NOE )=81.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.124 E(kin)=61.062 temperature=3.467 | | Etotal =63.053 grad(E)=0.337 E(BOND)=63.177 E(ANGL)=50.084 | | E(DIHE)=6.023 E(IMPR)=4.059 E(VDW )=29.039 E(ELEC)=51.515 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=8.506 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3833.006 E(kin)=8794.289 temperature=499.378 | | Etotal =-12627.295 grad(E)=35.723 E(BOND)=3345.830 E(ANGL)=2590.318 | | E(DIHE)=1850.059 E(IMPR)=181.647 E(VDW )=703.648 E(ELEC)=-21410.846 | | E(HARM)=0.000 E(CDIH)=19.200 E(NCS )=0.000 E(NOE )=92.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=456.706 E(kin)=69.748 temperature=3.961 | | Etotal =430.987 grad(E)=0.490 E(BOND)=93.939 E(ANGL)=77.507 | | E(DIHE)=20.698 E(IMPR)=12.506 E(VDW )=254.125 E(ELEC)=587.968 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=10.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3630.832 E(kin)=8785.530 temperature=498.881 | | Etotal =-12416.362 grad(E)=35.813 E(BOND)=3345.353 E(ANGL)=2526.684 | | E(DIHE)=1836.827 E(IMPR)=161.989 E(VDW )=573.502 E(ELEC)=-20971.344 | | E(HARM)=0.000 E(CDIH)=22.628 E(NCS )=0.000 E(NOE )=87.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3638.181 E(kin)=8807.510 temperature=500.129 | | Etotal =-12445.691 grad(E)=35.705 E(BOND)=3297.297 E(ANGL)=2590.127 | | E(DIHE)=1838.940 E(IMPR)=180.011 E(VDW )=574.904 E(ELEC)=-21036.805 | | E(HARM)=0.000 E(CDIH)=20.033 E(NCS )=0.000 E(NOE )=89.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.293 E(kin)=39.082 temperature=2.219 | | Etotal =37.893 grad(E)=0.195 E(BOND)=62.971 E(ANGL)=43.675 | | E(DIHE)=5.853 E(IMPR)=7.427 E(VDW )=59.257 E(ELEC)=59.014 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=10.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3826.918 E(kin)=8794.702 temperature=499.401 | | Etotal =-12621.620 grad(E)=35.722 E(BOND)=3344.314 E(ANGL)=2590.312 | | E(DIHE)=1849.711 E(IMPR)=181.596 E(VDW )=699.625 E(ELEC)=-21399.157 | | E(HARM)=0.000 E(CDIH)=19.226 E(NCS )=0.000 E(NOE )=92.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=450.794 E(kin)=69.034 temperature=3.920 | | Etotal =425.427 grad(E)=0.484 E(BOND)=93.509 E(ANGL)=76.676 | | E(DIHE)=20.489 E(IMPR)=12.382 E(VDW )=251.342 E(ELEC)=582.449 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=10.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3485.449 E(kin)=8877.194 temperature=504.086 | | Etotal =-12362.643 grad(E)=35.630 E(BOND)=3278.078 E(ANGL)=2610.804 | | E(DIHE)=1819.032 E(IMPR)=174.358 E(VDW )=527.547 E(ELEC)=-20873.545 | | E(HARM)=0.000 E(CDIH)=22.816 E(NCS )=0.000 E(NOE )=78.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3566.784 E(kin)=8789.013 temperature=499.078 | | Etotal =-12355.797 grad(E)=35.750 E(BOND)=3308.251 E(ANGL)=2579.885 | | E(DIHE)=1832.373 E(IMPR)=171.277 E(VDW )=587.220 E(ELEC)=-20942.062 | | E(HARM)=0.000 E(CDIH)=20.567 E(NCS )=0.000 E(NOE )=86.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.409 E(kin)=44.664 temperature=2.536 | | Etotal =63.531 grad(E)=0.243 E(BOND)=56.429 E(ANGL)=54.640 | | E(DIHE)=7.299 E(IMPR)=5.231 E(VDW )=32.417 E(ELEC)=41.912 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=11.692 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3819.035 E(kin)=8794.530 temperature=499.392 | | Etotal =-12613.565 grad(E)=35.723 E(BOND)=3343.221 E(ANGL)=2589.996 | | E(DIHE)=1849.186 E(IMPR)=181.284 E(VDW )=696.219 E(ELEC)=-21385.306 | | E(HARM)=0.000 E(CDIH)=19.267 E(NCS )=0.000 E(NOE )=92.570 | | 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 1650 steps ----------------------- | E(kin)+E(total)=446.215 E(kin)=68.430 temperature=3.886 | | Etotal =421.548 grad(E)=0.478 E(BOND)=92.810 E(ANGL)=76.123 | | E(DIHE)=20.434 E(IMPR)=12.354 E(VDW )=248.318 E(ELEC)=578.930 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=10.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3689.238 E(kin)=8792.466 temperature=499.274 | | Etotal =-12481.704 grad(E)=35.702 E(BOND)=3211.526 E(ANGL)=2583.329 | | E(DIHE)=1819.224 E(IMPR)=175.898 E(VDW )=577.829 E(ELEC)=-20952.354 | | E(HARM)=0.000 E(CDIH)=21.310 E(NCS )=0.000 E(NOE )=81.535 | | 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)=-3619.753 E(kin)=8829.534 temperature=501.379 | | Etotal =-12449.287 grad(E)=35.650 E(BOND)=3291.982 E(ANGL)=2562.336 | | E(DIHE)=1822.344 E(IMPR)=177.597 E(VDW )=497.162 E(ELEC)=-20904.173 | | E(HARM)=0.000 E(CDIH)=20.139 E(NCS )=0.000 E(NOE )=83.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.552 E(kin)=46.888 temperature=2.662 | | Etotal =65.167 grad(E)=0.229 E(BOND)=57.011 E(ANGL)=38.592 | | E(DIHE)=5.314 E(IMPR)=4.539 E(VDW )=42.545 E(ELEC)=49.196 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=5.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3813.173 E(kin)=8795.560 temperature=499.450 | | Etotal =-12608.733 grad(E)=35.721 E(BOND)=3341.714 E(ANGL)=2589.182 | | E(DIHE)=1848.396 E(IMPR)=181.175 E(VDW )=690.364 E(ELEC)=-21371.155 | | E(HARM)=0.000 E(CDIH)=19.292 E(NCS )=0.000 E(NOE )=92.298 | | 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 1700 steps ----------------------- | E(kin)+E(total)=441.022 E(kin)=68.151 temperature=3.870 | | Etotal =416.379 grad(E)=0.473 E(BOND)=92.363 E(ANGL)=75.432 | | E(DIHE)=20.656 E(IMPR)=12.212 E(VDW )=247.047 E(ELEC)=576.178 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=10.529 | | 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 749460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3706.251 E(kin)=8786.342 temperature=498.927 | | Etotal =-12492.592 grad(E)=35.798 E(BOND)=3269.253 E(ANGL)=2551.554 | | E(DIHE)=1833.371 E(IMPR)=176.736 E(VDW )=666.882 E(ELEC)=-21085.209 | | E(HARM)=0.000 E(CDIH)=5.418 E(NCS )=0.000 E(NOE )=89.402 | | 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)=-3670.252 E(kin)=8807.602 temperature=500.134 | | Etotal =-12477.854 grad(E)=35.650 E(BOND)=3298.599 E(ANGL)=2566.205 | | E(DIHE)=1820.119 E(IMPR)=183.163 E(VDW )=605.992 E(ELEC)=-21062.639 | | E(HARM)=0.000 E(CDIH)=16.179 E(NCS )=0.000 E(NOE )=94.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.145 E(kin)=49.350 temperature=2.802 | | Etotal =50.724 grad(E)=0.159 E(BOND)=52.078 E(ANGL)=47.725 | | E(DIHE)=10.921 E(IMPR)=6.369 E(VDW )=32.612 E(ELEC)=65.194 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=10.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3809.090 E(kin)=8795.904 temperature=499.470 | | Etotal =-12604.994 grad(E)=35.719 E(BOND)=3340.482 E(ANGL)=2588.526 | | E(DIHE)=1847.588 E(IMPR)=181.232 E(VDW )=687.954 E(ELEC)=-21362.340 | | E(HARM)=0.000 E(CDIH)=19.203 E(NCS )=0.000 E(NOE )=92.362 | | 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 1750 steps ----------------------- | E(kin)+E(total)=435.344 E(kin)=67.717 temperature=3.845 | | Etotal =411.056 grad(E)=0.467 E(BOND)=91.740 E(ANGL)=74.881 | | E(DIHE)=20.978 E(IMPR)=12.089 E(VDW )=243.960 E(ELEC)=570.315 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=10.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3796.511 E(kin)=8874.242 temperature=503.918 | | Etotal =-12670.752 grad(E)=35.315 E(BOND)=3103.985 E(ANGL)=2556.388 | | E(DIHE)=1801.219 E(IMPR)=183.900 E(VDW )=630.139 E(ELEC)=-21041.110 | | E(HARM)=0.000 E(CDIH)=17.342 E(NCS )=0.000 E(NOE )=77.385 | | 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)=-3753.666 E(kin)=8817.927 temperature=500.720 | | Etotal =-12571.593 grad(E)=35.530 E(BOND)=3266.063 E(ANGL)=2570.683 | | E(DIHE)=1814.011 E(IMPR)=181.319 E(VDW )=654.066 E(ELEC)=-21166.745 | | E(HARM)=0.000 E(CDIH)=18.839 E(NCS )=0.000 E(NOE )=90.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.375 E(kin)=59.497 temperature=3.379 | | Etotal =67.591 grad(E)=0.185 E(BOND)=56.163 E(ANGL)=46.028 | | E(DIHE)=13.889 E(IMPR)=4.504 E(VDW )=28.022 E(ELEC)=45.698 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=9.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3807.550 E(kin)=8796.515 temperature=499.504 | | Etotal =-12604.066 grad(E)=35.714 E(BOND)=3338.415 E(ANGL)=2588.030 | | E(DIHE)=1846.656 E(IMPR)=181.234 E(VDW )=687.012 E(ELEC)=-21356.907 | | E(HARM)=0.000 E(CDIH)=19.193 E(NCS )=0.000 E(NOE )=92.301 | | 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 1800 steps ----------------------- | E(kin)+E(total)=429.407 E(kin)=67.599 temperature=3.839 | | Etotal =405.500 grad(E)=0.463 E(BOND)=91.759 E(ANGL)=74.289 | | E(DIHE)=21.533 E(IMPR)=11.943 E(VDW )=240.658 E(ELEC)=563.308 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=10.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3655.174 E(kin)=8716.221 temperature=494.945 | | Etotal =-12371.394 grad(E)=35.859 E(BOND)=3209.172 E(ANGL)=2543.445 | | E(DIHE)=1810.392 E(IMPR)=190.040 E(VDW )=708.464 E(ELEC)=-20959.096 | | E(HARM)=0.000 E(CDIH)=29.681 E(NCS )=0.000 E(NOE )=96.507 | | 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)=-3729.714 E(kin)=8784.576 temperature=498.826 | | Etotal =-12514.290 grad(E)=35.528 E(BOND)=3268.572 E(ANGL)=2528.271 | | E(DIHE)=1814.972 E(IMPR)=182.335 E(VDW )=628.304 E(ELEC)=-21049.429 | | E(HARM)=0.000 E(CDIH)=20.498 E(NCS )=0.000 E(NOE )=92.188 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.363 E(kin)=49.679 temperature=2.821 | | Etotal =60.557 grad(E)=0.245 E(BOND)=52.957 E(ANGL)=40.386 | | E(DIHE)=8.945 E(IMPR)=6.908 E(VDW )=32.679 E(ELEC)=47.126 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=5.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3805.447 E(kin)=8796.193 temperature=499.486 | | Etotal =-12601.639 grad(E)=35.709 E(BOND)=3336.527 E(ANGL)=2586.415 | | E(DIHE)=1845.799 E(IMPR)=181.264 E(VDW )=685.426 E(ELEC)=-21348.597 | | E(HARM)=0.000 E(CDIH)=19.229 E(NCS )=0.000 E(NOE )=92.298 | | 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 1850 steps ----------------------- | E(kin)+E(total)=423.797 E(kin)=67.205 temperature=3.816 | | Etotal =400.372 grad(E)=0.459 E(BOND)=91.631 E(ANGL)=74.214 | | E(DIHE)=21.902 E(IMPR)=11.837 E(VDW )=237.635 E(ELEC)=557.930 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=10.409 | | 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 749598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3767.610 E(kin)=8820.330 temperature=500.857 | | Etotal =-12587.941 grad(E)=35.488 E(BOND)=3205.585 E(ANGL)=2518.086 | | E(DIHE)=1819.214 E(IMPR)=190.119 E(VDW )=578.467 E(ELEC)=-21015.455 | | E(HARM)=0.000 E(CDIH)=18.956 E(NCS )=0.000 E(NOE )=97.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3664.805 E(kin)=8821.898 temperature=500.946 | | Etotal =-12486.703 grad(E)=35.554 E(BOND)=3269.612 E(ANGL)=2530.811 | | E(DIHE)=1819.447 E(IMPR)=187.918 E(VDW )=576.654 E(ELEC)=-20980.334 | | E(HARM)=0.000 E(CDIH)=17.725 E(NCS )=0.000 E(NOE )=91.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.436 E(kin)=41.677 temperature=2.367 | | Etotal =67.131 grad(E)=0.145 E(BOND)=61.534 E(ANGL)=39.006 | | E(DIHE)=6.713 E(IMPR)=8.310 E(VDW )=34.506 E(ELEC)=58.591 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=7.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3801.746 E(kin)=8796.869 temperature=499.524 | | Etotal =-12598.615 grad(E)=35.705 E(BOND)=3334.766 E(ANGL)=2584.952 | | E(DIHE)=1845.106 E(IMPR)=181.439 E(VDW )=682.563 E(ELEC)=-21338.906 | | E(HARM)=0.000 E(CDIH)=19.189 E(NCS )=0.000 E(NOE )=92.276 | | 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 1900 steps ----------------------- | E(kin)+E(total)=418.848 E(kin)=66.786 temperature=3.792 | | Etotal =395.646 grad(E)=0.454 E(BOND)=91.595 E(ANGL)=74.040 | | E(DIHE)=22.046 E(IMPR)=11.806 E(VDW )=235.199 E(ELEC)=553.768 | | E(HARM)=0.000 E(CDIH)=5.268 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 749487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3596.289 E(kin)=8795.856 temperature=499.467 | | Etotal =-12392.145 grad(E)=35.666 E(BOND)=3262.518 E(ANGL)=2583.921 | | E(DIHE)=1842.576 E(IMPR)=192.369 E(VDW )=534.164 E(ELEC)=-20924.211 | | E(HARM)=0.000 E(CDIH)=15.288 E(NCS )=0.000 E(NOE )=101.231 | | 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)=-3660.893 E(kin)=8783.641 temperature=498.773 | | Etotal =-12444.534 grad(E)=35.542 E(BOND)=3273.955 E(ANGL)=2564.069 | | E(DIHE)=1828.161 E(IMPR)=182.737 E(VDW )=558.233 E(ELEC)=-20957.925 | | E(HARM)=0.000 E(CDIH)=18.552 E(NCS )=0.000 E(NOE )=87.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.270 E(kin)=54.394 temperature=3.089 | | Etotal =86.615 grad(E)=0.146 E(BOND)=58.996 E(ANGL)=40.131 | | E(DIHE)=9.516 E(IMPR)=7.780 E(VDW )=27.425 E(ELEC)=76.126 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=11.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3798.134 E(kin)=8796.530 temperature=499.505 | | Etotal =-12594.664 grad(E)=35.700 E(BOND)=3333.207 E(ANGL)=2584.416 | | E(DIHE)=1844.671 E(IMPR)=181.473 E(VDW )=679.375 E(ELEC)=-21329.137 | | E(HARM)=0.000 E(CDIH)=19.173 E(NCS )=0.000 E(NOE )=92.158 | | 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 1950 steps ----------------------- | E(kin)+E(total)=414.242 E(kin)=66.530 temperature=3.778 | | Etotal =391.546 grad(E)=0.450 E(BOND)=91.412 E(ANGL)=73.441 | | E(DIHE)=21.979 E(IMPR)=11.721 E(VDW )=233.036 E(ELEC)=550.065 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=10.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3669.120 E(kin)=8828.738 temperature=501.334 | | Etotal =-12497.858 grad(E)=35.469 E(BOND)=3244.417 E(ANGL)=2535.887 | | E(DIHE)=1833.034 E(IMPR)=194.643 E(VDW )=548.076 E(ELEC)=-20963.397 | | E(HARM)=0.000 E(CDIH)=19.985 E(NCS )=0.000 E(NOE )=89.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3684.923 E(kin)=8814.749 temperature=500.540 | | Etotal =-12499.673 grad(E)=35.480 E(BOND)=3267.024 E(ANGL)=2564.613 | | E(DIHE)=1836.911 E(IMPR)=195.372 E(VDW )=523.077 E(ELEC)=-20993.973 | | E(HARM)=0.000 E(CDIH)=18.049 E(NCS )=0.000 E(NOE )=89.254 | | 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)=34.843 E(kin)=48.782 temperature=2.770 | | Etotal =45.922 grad(E)=0.155 E(BOND)=70.954 E(ANGL)=29.954 | | E(DIHE)=5.494 E(IMPR)=6.296 E(VDW )=24.778 E(ELEC)=49.787 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=10.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3795.304 E(kin)=8796.985 temperature=499.531 | | Etotal =-12592.289 grad(E)=35.695 E(BOND)=3331.552 E(ANGL)=2583.921 | | E(DIHE)=1844.477 E(IMPR)=181.820 E(VDW )=675.468 E(ELEC)=-21320.758 | | E(HARM)=0.000 E(CDIH)=19.145 E(NCS )=0.000 E(NOE )=92.085 | | 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 2000 steps ----------------------- | E(kin)+E(total)=409.450 E(kin)=66.205 temperature=3.759 | | Etotal =386.973 grad(E)=0.446 E(BOND)=91.541 E(ANGL)=72.738 | | E(DIHE)=21.753 E(IMPR)=11.818 E(VDW )=231.428 E(ELEC)=545.717 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=10.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : -0.04443 0.02853 0.05227 ang. mom. [amu A/ps] : 192029.90195-322715.54597 411351.79690 kin. ener. [Kcal/mol] : 1.94904 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/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 14986 exclusions, 5043 interactions(1-4) and 9943 GB exclusions NBONDS: found 749030 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)=-866.672 E(kin)=8864.302 temperature=503.354 | | Etotal =-9730.974 grad(E)=44.965 E(BOND)=4649.558 E(ANGL)=2597.751 | | E(DIHE)=3055.056 E(IMPR)=272.500 E(VDW )=548.076 E(ELEC)=-20963.397 | | E(HARM)=0.000 E(CDIH)=19.985 E(NCS )=0.000 E(NOE )=89.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2373.883 E(kin)=8761.124 temperature=497.495 | | Etotal =-11135.007 grad(E)=39.042 E(BOND)=3365.170 E(ANGL)=2529.637 | | E(DIHE)=2900.223 E(IMPR)=243.648 E(VDW )=564.403 E(ELEC)=-20842.341 | | E(HARM)=0.000 E(CDIH)=14.869 E(NCS )=0.000 E(NOE )=89.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2060.420 E(kin)=8976.206 temperature=509.708 | | Etotal =-11036.627 grad(E)=39.561 E(BOND)=3478.184 E(ANGL)=2510.464 | | E(DIHE)=2931.171 E(IMPR)=241.436 E(VDW )=609.799 E(ELEC)=-20922.752 | | E(HARM)=0.000 E(CDIH)=20.157 E(NCS )=0.000 E(NOE )=94.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=361.473 E(kin)=274.555 temperature=15.590 | | Etotal =225.360 grad(E)=1.110 E(BOND)=165.314 E(ANGL)=83.449 | | E(DIHE)=37.657 E(IMPR)=10.976 E(VDW )=31.124 E(ELEC)=55.618 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=11.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2278.495 E(kin)=8794.518 temperature=499.391 | | Etotal =-11073.013 grad(E)=39.587 E(BOND)=3433.039 E(ANGL)=2424.027 | | E(DIHE)=2905.073 E(IMPR)=208.274 E(VDW )=580.204 E(ELEC)=-20740.364 | | E(HARM)=0.000 E(CDIH)=27.614 E(NCS )=0.000 E(NOE )=89.120 | | 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)=-2355.791 E(kin)=8797.404 temperature=499.555 | | Etotal =-11153.195 grad(E)=39.153 E(BOND)=3393.123 E(ANGL)=2479.491 | | E(DIHE)=2900.131 E(IMPR)=227.487 E(VDW )=585.607 E(ELEC)=-20851.098 | | E(HARM)=0.000 E(CDIH)=21.683 E(NCS )=0.000 E(NOE )=90.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.693 E(kin)=98.796 temperature=5.610 | | Etotal =104.230 grad(E)=0.486 E(BOND)=96.249 E(ANGL)=42.653 | | E(DIHE)=10.120 E(IMPR)=10.414 E(VDW )=46.068 E(ELEC)=82.635 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=10.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2208.106 E(kin)=8886.805 temperature=504.631 | | Etotal =-11094.911 grad(E)=39.357 E(BOND)=3435.654 E(ANGL)=2494.977 | | E(DIHE)=2915.651 E(IMPR)=234.461 E(VDW )=597.703 E(ELEC)=-20886.925 | | E(HARM)=0.000 E(CDIH)=20.920 E(NCS )=0.000 E(NOE )=92.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=296.275 E(kin)=224.863 temperature=12.769 | | Etotal =184.993 grad(E)=0.881 E(BOND)=141.793 E(ANGL)=68.054 | | E(DIHE)=31.640 E(IMPR)=12.771 E(VDW )=41.131 E(ELEC)=79.022 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=11.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2342.126 E(kin)=8957.849 temperature=508.666 | | Etotal =-11299.975 grad(E)=38.735 E(BOND)=3296.771 E(ANGL)=2433.299 | | E(DIHE)=2889.100 E(IMPR)=216.393 E(VDW )=565.165 E(ELEC)=-20805.626 | | E(HARM)=0.000 E(CDIH)=18.456 E(NCS )=0.000 E(NOE )=86.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2346.931 E(kin)=8815.822 temperature=500.601 | | Etotal =-11162.753 grad(E)=39.060 E(BOND)=3378.643 E(ANGL)=2470.154 | | E(DIHE)=2881.149 E(IMPR)=222.296 E(VDW )=613.591 E(ELEC)=-20851.014 | | E(HARM)=0.000 E(CDIH)=22.152 E(NCS )=0.000 E(NOE )=100.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.645 E(kin)=76.466 temperature=4.342 | | Etotal =70.424 grad(E)=0.230 E(BOND)=74.486 E(ANGL)=50.436 | | E(DIHE)=8.326 E(IMPR)=9.509 E(VDW )=39.110 E(ELEC)=40.205 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=15.067 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2254.381 E(kin)=8863.144 temperature=503.288 | | Etotal =-11117.525 grad(E)=39.258 E(BOND)=3416.650 E(ANGL)=2486.703 | | E(DIHE)=2904.151 E(IMPR)=230.406 E(VDW )=602.999 E(ELEC)=-20874.955 | | E(HARM)=0.000 E(CDIH)=21.331 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=250.860 E(kin)=191.775 temperature=10.890 | | Etotal =159.659 grad(E)=0.745 E(BOND)=126.393 E(ANGL)=63.816 | | E(DIHE)=30.904 E(IMPR)=13.106 E(VDW )=41.156 E(ELEC)=70.629 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=13.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2366.850 E(kin)=8899.369 temperature=505.345 | | Etotal =-11266.219 grad(E)=38.396 E(BOND)=3259.232 E(ANGL)=2487.679 | | E(DIHE)=2869.833 E(IMPR)=222.546 E(VDW )=721.590 E(ELEC)=-20909.047 | | E(HARM)=0.000 E(CDIH)=19.179 E(NCS )=0.000 E(NOE )=62.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2350.878 E(kin)=8806.917 temperature=500.095 | | Etotal =-11157.796 grad(E)=38.968 E(BOND)=3365.987 E(ANGL)=2498.463 | | E(DIHE)=2881.886 E(IMPR)=222.312 E(VDW )=628.842 E(ELEC)=-20875.117 | | E(HARM)=0.000 E(CDIH)=23.844 E(NCS )=0.000 E(NOE )=95.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.193 E(kin)=69.505 temperature=3.947 | | Etotal =77.390 grad(E)=0.408 E(BOND)=53.960 E(ANGL)=40.904 | | E(DIHE)=6.293 E(IMPR)=6.431 E(VDW )=67.027 E(ELEC)=59.478 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=13.498 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2278.505 E(kin)=8849.087 temperature=502.490 | | Etotal =-11127.593 grad(E)=39.185 E(BOND)=3403.984 E(ANGL)=2489.643 | | E(DIHE)=2898.584 E(IMPR)=228.383 E(VDW )=609.459 E(ELEC)=-20874.995 | | E(HARM)=0.000 E(CDIH)=21.959 E(NCS )=0.000 E(NOE )=95.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=221.932 E(kin)=171.416 temperature=9.734 | | Etotal =144.636 grad(E)=0.688 E(BOND)=114.850 E(ANGL)=59.149 | | E(DIHE)=28.621 E(IMPR)=12.307 E(VDW )=50.187 E(ELEC)=68.012 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=13.354 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.02316 0.01336 -0.00474 ang. mom. [amu A/ps] :-254094.55438 202076.11044 -94437.24101 kin. ener. [Kcal/mol] : 0.26031 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2840.321 E(kin)=8341.907 temperature=473.690 | | Etotal =-11182.227 grad(E)=37.723 E(BOND)=3186.949 E(ANGL)=2554.935 | | E(DIHE)=2869.833 E(IMPR)=311.564 E(VDW )=721.590 E(ELEC)=-20909.047 | | E(HARM)=0.000 E(CDIH)=19.179 E(NCS )=0.000 E(NOE )=62.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3124.882 E(kin)=8403.280 temperature=477.175 | | Etotal =-11528.162 grad(E)=36.418 E(BOND)=2955.574 E(ANGL)=2290.975 | | E(DIHE)=2847.530 E(IMPR)=268.600 E(VDW )=574.758 E(ELEC)=-20568.014 | | E(HARM)=0.000 E(CDIH)=17.759 E(NCS )=0.000 E(NOE )=84.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3149.474 E(kin)=8399.504 temperature=476.960 | | Etotal =-11548.978 grad(E)=36.156 E(BOND)=2992.023 E(ANGL)=2329.810 | | E(DIHE)=2867.071 E(IMPR)=271.447 E(VDW )=629.002 E(ELEC)=-20751.901 | | E(HARM)=0.000 E(CDIH)=19.913 E(NCS )=0.000 E(NOE )=93.657 | | 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)=89.792 E(kin)=95.037 temperature=5.397 | | Etotal =69.984 grad(E)=0.296 E(BOND)=59.587 E(ANGL)=60.137 | | E(DIHE)=11.854 E(IMPR)=13.360 E(VDW )=48.611 E(ELEC)=126.471 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=11.451 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3086.915 E(kin)=8240.018 temperature=467.904 | | Etotal =-11326.933 grad(E)=36.478 E(BOND)=2987.624 E(ANGL)=2362.555 | | E(DIHE)=2878.788 E(IMPR)=273.687 E(VDW )=524.026 E(ELEC)=-20486.540 | | E(HARM)=0.000 E(CDIH)=30.214 E(NCS )=0.000 E(NOE )=102.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3172.874 E(kin)=8356.088 temperature=474.495 | | Etotal =-11528.962 grad(E)=36.102 E(BOND)=2968.628 E(ANGL)=2324.405 | | E(DIHE)=2864.602 E(IMPR)=269.272 E(VDW )=454.548 E(ELEC)=-20531.616 | | E(HARM)=0.000 E(CDIH)=19.638 E(NCS )=0.000 E(NOE )=101.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.367 E(kin)=48.580 temperature=2.759 | | Etotal =62.935 grad(E)=0.181 E(BOND)=42.331 E(ANGL)=38.638 | | E(DIHE)=11.336 E(IMPR)=8.884 E(VDW )=57.708 E(ELEC)=49.775 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=8.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3161.174 E(kin)=8377.796 temperature=475.728 | | Etotal =-11538.970 grad(E)=36.129 E(BOND)=2980.326 E(ANGL)=2327.107 | | E(DIHE)=2865.837 E(IMPR)=270.359 E(VDW )=541.775 E(ELEC)=-20641.758 | | E(HARM)=0.000 E(CDIH)=19.776 E(NCS )=0.000 E(NOE )=97.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=67.606 E(kin)=78.532 temperature=4.459 | | Etotal =67.301 grad(E)=0.247 E(BOND)=52.992 E(ANGL)=50.616 | | E(DIHE)=11.663 E(IMPR)=11.397 E(VDW )=102.251 E(ELEC)=146.176 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=10.771 | | 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 737316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3039.702 E(kin)=8421.906 temperature=478.232 | | Etotal =-11461.608 grad(E)=36.117 E(BOND)=2897.702 E(ANGL)=2354.140 | | E(DIHE)=2894.892 E(IMPR)=283.327 E(VDW )=514.062 E(ELEC)=-20514.560 | | E(HARM)=0.000 E(CDIH)=23.674 E(NCS )=0.000 E(NOE )=85.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3051.397 E(kin)=8363.028 temperature=474.889 | | Etotal =-11414.425 grad(E)=36.197 E(BOND)=2988.955 E(ANGL)=2371.612 | | E(DIHE)=2884.412 E(IMPR)=273.254 E(VDW )=544.917 E(ELEC)=-20596.761 | | E(HARM)=0.000 E(CDIH)=20.992 E(NCS )=0.000 E(NOE )=98.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.093 E(kin)=54.003 temperature=3.067 | | Etotal =56.442 grad(E)=0.227 E(BOND)=57.772 E(ANGL)=32.395 | | E(DIHE)=15.432 E(IMPR)=7.180 E(VDW )=19.497 E(ELEC)=51.941 | | E(HARM)=0.000 E(CDIH)=5.816 E(NCS )=0.000 E(NOE )=10.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3124.582 E(kin)=8372.873 temperature=475.448 | | Etotal =-11497.455 grad(E)=36.152 E(BOND)=2983.202 E(ANGL)=2341.942 | | E(DIHE)=2872.029 E(IMPR)=271.324 E(VDW )=542.822 E(ELEC)=-20626.759 | | E(HARM)=0.000 E(CDIH)=20.181 E(NCS )=0.000 E(NOE )=97.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=77.264 E(kin)=71.639 temperature=4.068 | | Etotal =86.767 grad(E)=0.243 E(BOND)=54.783 E(ANGL)=49.979 | | E(DIHE)=15.708 E(IMPR)=10.278 E(VDW )=84.256 E(ELEC)=124.877 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=10.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2999.499 E(kin)=8349.298 temperature=474.109 | | Etotal =-11348.797 grad(E)=36.662 E(BOND)=2983.904 E(ANGL)=2312.177 | | E(DIHE)=2933.058 E(IMPR)=249.939 E(VDW )=410.803 E(ELEC)=-20364.802 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=112.446 | | 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)=-3019.209 E(kin)=8359.660 temperature=474.698 | | Etotal =-11378.869 grad(E)=36.231 E(BOND)=2983.794 E(ANGL)=2350.865 | | E(DIHE)=2902.559 E(IMPR)=262.169 E(VDW )=500.631 E(ELEC)=-20493.167 | | E(HARM)=0.000 E(CDIH)=18.661 E(NCS )=0.000 E(NOE )=95.620 | | 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)=22.953 E(kin)=42.597 temperature=2.419 | | Etotal =44.110 grad(E)=0.172 E(BOND)=46.069 E(ANGL)=41.170 | | E(DIHE)=17.908 E(IMPR)=8.241 E(VDW )=38.692 E(ELEC)=63.130 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=14.681 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3098.239 E(kin)=8369.570 temperature=475.261 | | Etotal =-11467.808 grad(E)=36.172 E(BOND)=2983.350 E(ANGL)=2344.173 | | E(DIHE)=2879.661 E(IMPR)=269.035 E(VDW )=532.275 E(ELEC)=-20593.361 | | E(HARM)=0.000 E(CDIH)=19.801 E(NCS )=0.000 E(NOE )=97.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=81.798 E(kin)=65.844 temperature=3.739 | | Etotal =93.646 grad(E)=0.230 E(BOND)=52.740 E(ANGL)=48.085 | | E(DIHE)=20.976 E(IMPR)=10.579 E(VDW )=77.668 E(ELEC)=126.642 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=11.886 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : -0.01812 -0.02770 -0.09237 ang. mom. [amu A/ps] :-139314.90555 75631.45465-170829.95347 kin. ener. [Kcal/mol] : 3.39851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3185.462 E(kin)=8057.922 temperature=457.564 | | Etotal =-11243.384 grad(E)=36.194 E(BOND)=2927.722 E(ANGL)=2373.796 | | E(DIHE)=2933.058 E(IMPR)=349.915 E(VDW )=410.803 E(ELEC)=-20364.802 | | E(HARM)=0.000 E(CDIH)=13.678 E(NCS )=0.000 E(NOE )=112.446 | | 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 732673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3781.085 E(kin)=7987.985 temperature=453.593 | | Etotal =-11769.070 grad(E)=34.126 E(BOND)=2661.181 E(ANGL)=2214.276 | | E(DIHE)=2877.988 E(IMPR)=319.192 E(VDW )=499.660 E(ELEC)=-20458.237 | | E(HARM)=0.000 E(CDIH)=22.621 E(NCS )=0.000 E(NOE )=94.249 | | 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)=-3640.404 E(kin)=7993.376 temperature=453.899 | | Etotal =-11633.779 grad(E)=34.596 E(BOND)=2762.071 E(ANGL)=2214.689 | | E(DIHE)=2889.543 E(IMPR)=315.451 E(VDW )=442.176 E(ELEC)=-20370.247 | | E(HARM)=0.000 E(CDIH)=16.004 E(NCS )=0.000 E(NOE )=96.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.004 E(kin)=95.344 temperature=5.414 | | Etotal =81.891 grad(E)=0.306 E(BOND)=55.530 E(ANGL)=39.729 | | E(DIHE)=14.712 E(IMPR)=18.323 E(VDW )=31.427 E(ELEC)=48.516 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=6.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 732800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3870.232 E(kin)=7916.781 temperature=449.549 | | Etotal =-11787.013 grad(E)=34.179 E(BOND)=2686.061 E(ANGL)=2197.235 | | E(DIHE)=2890.407 E(IMPR)=321.257 E(VDW )=689.198 E(ELEC)=-20700.628 | | E(HARM)=0.000 E(CDIH)=20.158 E(NCS )=0.000 E(NOE )=109.298 | | 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)=-3843.399 E(kin)=7933.096 temperature=450.476 | | Etotal =-11776.495 grad(E)=34.361 E(BOND)=2746.624 E(ANGL)=2196.584 | | E(DIHE)=2893.247 E(IMPR)=305.816 E(VDW )=638.940 E(ELEC)=-20669.116 | | E(HARM)=0.000 E(CDIH)=17.313 E(NCS )=0.000 E(NOE )=94.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.300 E(kin)=53.178 temperature=3.020 | | Etotal =52.171 grad(E)=0.263 E(BOND)=52.535 E(ANGL)=37.754 | | E(DIHE)=12.161 E(IMPR)=9.398 E(VDW )=46.573 E(ELEC)=72.172 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=10.548 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3741.901 E(kin)=7963.236 temperature=452.187 | | Etotal =-11705.137 grad(E)=34.479 E(BOND)=2754.348 E(ANGL)=2205.637 | | E(DIHE)=2891.395 E(IMPR)=310.634 E(VDW )=540.558 E(ELEC)=-20519.682 | | E(HARM)=0.000 E(CDIH)=16.659 E(NCS )=0.000 E(NOE )=95.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.331 E(kin)=82.871 temperature=4.706 | | Etotal =99.025 grad(E)=0.308 E(BOND)=54.602 E(ANGL)=39.797 | | E(DIHE)=13.623 E(IMPR)=15.338 E(VDW )=106.101 E(ELEC)=161.592 | | E(HARM)=0.000 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=8.976 | | 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 733008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3894.282 E(kin)=8041.398 temperature=456.626 | | Etotal =-11935.680 grad(E)=34.224 E(BOND)=2620.045 E(ANGL)=2039.478 | | E(DIHE)=2864.685 E(IMPR)=271.094 E(VDW )=544.072 E(ELEC)=-20387.251 | | E(HARM)=0.000 E(CDIH)=17.742 E(NCS )=0.000 E(NOE )=94.455 | | 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)=-3896.488 E(kin)=7932.228 temperature=450.426 | | Etotal =-11828.715 grad(E)=34.283 E(BOND)=2734.658 E(ANGL)=2163.418 | | E(DIHE)=2862.324 E(IMPR)=286.386 E(VDW )=607.854 E(ELEC)=-20599.515 | | E(HARM)=0.000 E(CDIH)=15.075 E(NCS )=0.000 E(NOE )=101.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.683 E(kin)=47.687 temperature=2.708 | | Etotal =48.779 grad(E)=0.239 E(BOND)=58.317 E(ANGL)=44.317 | | E(DIHE)=15.040 E(IMPR)=14.072 E(VDW )=47.132 E(ELEC)=118.666 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=8.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3793.430 E(kin)=7952.900 temperature=451.600 | | Etotal =-11746.330 grad(E)=34.413 E(BOND)=2747.784 E(ANGL)=2191.564 | | E(DIHE)=2881.705 E(IMPR)=302.551 E(VDW )=562.990 E(ELEC)=-20546.293 | | E(HARM)=0.000 E(CDIH)=16.131 E(NCS )=0.000 E(NOE )=97.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.851 E(kin)=74.499 temperature=4.230 | | Etotal =103.557 grad(E)=0.302 E(BOND)=56.634 E(ANGL)=45.898 | | E(DIHE)=19.671 E(IMPR)=18.801 E(VDW )=96.186 E(ELEC)=153.356 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=9.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3900.010 E(kin)=7949.686 temperature=451.418 | | Etotal =-11849.696 grad(E)=34.342 E(BOND)=2671.685 E(ANGL)=2201.159 | | E(DIHE)=2865.198 E(IMPR)=273.851 E(VDW )=536.353 E(ELEC)=-20515.844 | | E(HARM)=0.000 E(CDIH)=29.769 E(NCS )=0.000 E(NOE )=88.132 | | 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)=-3897.849 E(kin)=7924.525 temperature=449.989 | | Etotal =-11822.374 grad(E)=34.196 E(BOND)=2727.535 E(ANGL)=2137.957 | | E(DIHE)=2869.385 E(IMPR)=280.267 E(VDW )=505.226 E(ELEC)=-20460.751 | | E(HARM)=0.000 E(CDIH)=19.082 E(NCS )=0.000 E(NOE )=98.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.501 E(kin)=57.028 temperature=3.238 | | Etotal =57.915 grad(E)=0.270 E(BOND)=53.441 E(ANGL)=42.080 | | E(DIHE)=7.712 E(IMPR)=8.280 E(VDW )=17.500 E(ELEC)=38.321 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=6.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3819.535 E(kin)=7945.806 temperature=451.197 | | Etotal =-11765.341 grad(E)=34.359 E(BOND)=2742.722 E(ANGL)=2178.162 | | E(DIHE)=2878.625 E(IMPR)=296.980 E(VDW )=548.549 E(ELEC)=-20524.907 | | E(HARM)=0.000 E(CDIH)=16.869 E(NCS )=0.000 E(NOE )=97.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.152 E(kin)=71.600 temperature=4.066 | | Etotal =99.829 grad(E)=0.309 E(BOND)=56.537 E(ANGL)=50.611 | | E(DIHE)=18.263 E(IMPR)=19.374 E(VDW )=87.413 E(ELEC)=139.204 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=8.678 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.02142 -0.03382 -0.02868 ang. mom. [amu A/ps] : 23571.92718 -301.37529-328215.60674 kin. ener. [Kcal/mol] : 0.85603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4204.013 E(kin)=7525.966 temperature=427.357 | | Etotal =-11729.979 grad(E)=33.995 E(BOND)=2622.525 E(ANGL)=2260.497 | | E(DIHE)=2865.198 E(IMPR)=383.391 E(VDW )=536.353 E(ELEC)=-20515.844 | | E(HARM)=0.000 E(CDIH)=29.769 E(NCS )=0.000 E(NOE )=88.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 734958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4750.771 E(kin)=7530.356 temperature=427.606 | | Etotal =-12281.127 grad(E)=32.781 E(BOND)=2521.038 E(ANGL)=2005.160 | | E(DIHE)=2868.590 E(IMPR)=320.389 E(VDW )=533.296 E(ELEC)=-20659.415 | | E(HARM)=0.000 E(CDIH)=21.217 E(NCS )=0.000 E(NOE )=108.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4619.682 E(kin)=7550.780 temperature=428.766 | | Etotal =-12170.461 grad(E)=32.836 E(BOND)=2550.702 E(ANGL)=2058.806 | | E(DIHE)=2882.948 E(IMPR)=322.889 E(VDW )=544.404 E(ELEC)=-20642.839 | | E(HARM)=0.000 E(CDIH)=17.302 E(NCS )=0.000 E(NOE )=95.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.785 E(kin)=80.355 temperature=4.563 | | Etotal =96.775 grad(E)=0.404 E(BOND)=53.648 E(ANGL)=49.732 | | E(DIHE)=13.137 E(IMPR)=17.237 E(VDW )=13.019 E(ELEC)=39.689 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=6.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4807.051 E(kin)=7507.194 temperature=426.291 | | Etotal =-12314.245 grad(E)=32.498 E(BOND)=2518.654 E(ANGL)=2063.908 | | E(DIHE)=2878.983 E(IMPR)=305.805 E(VDW )=678.024 E(ELEC)=-20874.971 | | E(HARM)=0.000 E(CDIH)=14.486 E(NCS )=0.000 E(NOE )=100.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4839.528 E(kin)=7489.589 temperature=425.291 | | Etotal =-12329.118 grad(E)=32.607 E(BOND)=2530.352 E(ANGL)=2023.937 | | E(DIHE)=2873.688 E(IMPR)=314.467 E(VDW )=595.875 E(ELEC)=-20787.779 | | E(HARM)=0.000 E(CDIH)=16.874 E(NCS )=0.000 E(NOE )=103.466 | | 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)=41.121 E(kin)=44.665 temperature=2.536 | | Etotal =52.211 grad(E)=0.186 E(BOND)=45.162 E(ANGL)=38.530 | | E(DIHE)=6.764 E(IMPR)=12.509 E(VDW )=62.714 E(ELEC)=56.549 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=8.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4729.605 E(kin)=7520.185 temperature=427.029 | | Etotal =-12249.790 grad(E)=32.721 E(BOND)=2540.527 E(ANGL)=2041.372 | | E(DIHE)=2878.318 E(IMPR)=318.678 E(VDW )=570.140 E(ELEC)=-20715.309 | | E(HARM)=0.000 E(CDIH)=17.088 E(NCS )=0.000 E(NOE )=99.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.430 E(kin)=71.847 temperature=4.080 | | Etotal =111.079 grad(E)=0.335 E(BOND)=50.620 E(ANGL)=47.780 | | E(DIHE)=11.428 E(IMPR)=15.637 E(VDW )=52.092 E(ELEC)=87.398 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=8.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4868.435 E(kin)=7569.611 temperature=429.835 | | Etotal =-12438.046 grad(E)=32.388 E(BOND)=2504.869 E(ANGL)=2048.525 | | E(DIHE)=2888.814 E(IMPR)=281.796 E(VDW )=660.726 E(ELEC)=-20931.311 | | E(HARM)=0.000 E(CDIH)=16.581 E(NCS )=0.000 E(NOE )=91.953 | | 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)=-4899.577 E(kin)=7493.562 temperature=425.517 | | Etotal =-12393.138 grad(E)=32.572 E(BOND)=2522.150 E(ANGL)=2067.784 | | E(DIHE)=2865.730 E(IMPR)=310.516 E(VDW )=627.788 E(ELEC)=-20894.860 | | E(HARM)=0.000 E(CDIH)=16.429 E(NCS )=0.000 E(NOE )=91.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.527 E(kin)=60.442 temperature=3.432 | | Etotal =61.378 grad(E)=0.166 E(BOND)=46.564 E(ANGL)=30.544 | | E(DIHE)=11.538 E(IMPR)=10.802 E(VDW )=48.719 E(ELEC)=41.955 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=8.257 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4786.262 E(kin)=7511.310 temperature=426.525 | | Etotal =-12297.573 grad(E)=32.672 E(BOND)=2534.401 E(ANGL)=2050.176 | | E(DIHE)=2874.122 E(IMPR)=315.957 E(VDW )=589.356 E(ELEC)=-20775.159 | | E(HARM)=0.000 E(CDIH)=16.868 E(NCS )=0.000 E(NOE )=96.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.691 E(kin)=69.402 temperature=3.941 | | Etotal =118.524 grad(E)=0.298 E(BOND)=50.060 E(ANGL)=44.586 | | E(DIHE)=12.910 E(IMPR)=14.722 E(VDW )=57.782 E(ELEC)=113.328 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=9.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4888.751 E(kin)=7505.255 temperature=426.181 | | Etotal =-12394.006 grad(E)=32.531 E(BOND)=2492.767 E(ANGL)=2053.582 | | E(DIHE)=2884.332 E(IMPR)=342.138 E(VDW )=535.750 E(ELEC)=-20814.675 | | E(HARM)=0.000 E(CDIH)=24.591 E(NCS )=0.000 E(NOE )=87.510 | | 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)=-4908.183 E(kin)=7486.089 temperature=425.093 | | Etotal =-12394.271 grad(E)=32.559 E(BOND)=2516.902 E(ANGL)=2023.758 | | E(DIHE)=2890.373 E(IMPR)=306.496 E(VDW )=574.837 E(ELEC)=-20809.504 | | E(HARM)=0.000 E(CDIH)=15.146 E(NCS )=0.000 E(NOE )=87.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.939 E(kin)=38.142 temperature=2.166 | | Etotal =39.240 grad(E)=0.175 E(BOND)=33.254 E(ANGL)=29.901 | | E(DIHE)=9.264 E(IMPR)=15.744 E(VDW )=25.160 E(ELEC)=52.088 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=10.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4816.742 E(kin)=7505.005 temperature=426.167 | | Etotal =-12321.747 grad(E)=32.644 E(BOND)=2530.026 E(ANGL)=2043.571 | | E(DIHE)=2878.185 E(IMPR)=313.592 E(VDW )=585.726 E(ELEC)=-20783.745 | | E(HARM)=0.000 E(CDIH)=16.438 E(NCS )=0.000 E(NOE )=94.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=141.930 E(kin)=63.996 temperature=3.634 | | Etotal =112.580 grad(E)=0.277 E(BOND)=47.047 E(ANGL)=42.957 | | E(DIHE)=13.999 E(IMPR)=15.534 E(VDW )=51.979 E(ELEC)=102.625 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=10.140 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.05290 0.04620 -0.01400 ang. mom. [amu A/ps] :-193205.03726-188722.57963-344047.78850 kin. ener. [Kcal/mol] : 1.81075 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5273.305 E(kin)=6974.079 temperature=396.019 | | Etotal =-12247.384 grad(E)=32.292 E(BOND)=2448.855 E(ANGL)=2107.261 | | E(DIHE)=2884.332 E(IMPR)=478.993 E(VDW )=535.750 E(ELEC)=-20814.675 | | E(HARM)=0.000 E(CDIH)=24.591 E(NCS )=0.000 E(NOE )=87.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5734.233 E(kin)=7021.071 temperature=398.687 | | Etotal =-12755.304 grad(E)=31.861 E(BOND)=2339.445 E(ANGL)=2028.478 | | E(DIHE)=2868.858 E(IMPR)=330.048 E(VDW )=555.874 E(ELEC)=-20984.393 | | E(HARM)=0.000 E(CDIH)=12.423 E(NCS )=0.000 E(NOE )=93.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5558.427 E(kin)=7103.062 temperature=403.343 | | Etotal =-12661.489 grad(E)=31.444 E(BOND)=2391.279 E(ANGL)=1952.502 | | E(DIHE)=2893.455 E(IMPR)=354.225 E(VDW )=531.902 E(ELEC)=-20887.021 | | E(HARM)=0.000 E(CDIH)=15.750 E(NCS )=0.000 E(NOE )=86.419 | | 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)=130.774 E(kin)=65.742 temperature=3.733 | | Etotal =118.585 grad(E)=0.395 E(BOND)=50.728 E(ANGL)=46.279 | | E(DIHE)=16.592 E(IMPR)=37.770 E(VDW )=38.021 E(ELEC)=79.048 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=7.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5899.698 E(kin)=7055.399 temperature=400.636 | | Etotal =-12955.096 grad(E)=31.409 E(BOND)=2341.354 E(ANGL)=1888.720 | | E(DIHE)=2885.506 E(IMPR)=345.588 E(VDW )=598.569 E(ELEC)=-21119.828 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=87.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5843.594 E(kin)=7064.753 temperature=401.167 | | Etotal =-12908.347 grad(E)=31.129 E(BOND)=2368.456 E(ANGL)=1926.129 | | E(DIHE)=2872.216 E(IMPR)=320.054 E(VDW )=572.830 E(ELEC)=-21074.875 | | E(HARM)=0.000 E(CDIH)=15.325 E(NCS )=0.000 E(NOE )=91.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.702 E(kin)=52.638 temperature=2.989 | | Etotal =63.831 grad(E)=0.433 E(BOND)=51.548 E(ANGL)=50.274 | | E(DIHE)=9.567 E(IMPR)=13.161 E(VDW )=41.177 E(ELEC)=70.288 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=7.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5701.010 E(kin)=7083.908 temperature=402.255 | | Etotal =-12784.918 grad(E)=31.287 E(BOND)=2379.868 E(ANGL)=1939.316 | | E(DIHE)=2882.836 E(IMPR)=337.139 E(VDW )=552.366 E(ELEC)=-20980.948 | | E(HARM)=0.000 E(CDIH)=15.537 E(NCS )=0.000 E(NOE )=88.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.606 E(kin)=62.556 temperature=3.552 | | Etotal =155.895 grad(E)=0.443 E(BOND)=52.398 E(ANGL)=50.085 | | E(DIHE)=17.210 E(IMPR)=33.042 E(VDW )=44.602 E(ELEC)=120.070 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=7.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5914.288 E(kin)=7073.628 temperature=401.671 | | Etotal =-12987.916 grad(E)=30.776 E(BOND)=2321.414 E(ANGL)=1946.015 | | E(DIHE)=2900.463 E(IMPR)=313.492 E(VDW )=633.711 E(ELEC)=-21207.185 | | E(HARM)=0.000 E(CDIH)=12.939 E(NCS )=0.000 E(NOE )=91.235 | | 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)=-5930.780 E(kin)=7045.370 temperature=400.067 | | Etotal =-12976.150 grad(E)=31.009 E(BOND)=2347.619 E(ANGL)=1890.148 | | E(DIHE)=2879.406 E(IMPR)=345.865 E(VDW )=626.542 E(ELEC)=-21175.077 | | E(HARM)=0.000 E(CDIH)=16.443 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)=28.309 E(kin)=48.793 temperature=2.771 | | Etotal =54.479 grad(E)=0.315 E(BOND)=54.349 E(ANGL)=43.017 | | E(DIHE)=9.169 E(IMPR)=18.270 E(VDW )=36.876 E(ELEC)=45.572 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=8.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5777.600 E(kin)=7071.062 temperature=401.526 | | Etotal =-12848.662 grad(E)=31.194 E(BOND)=2369.118 E(ANGL)=1922.926 | | E(DIHE)=2881.692 E(IMPR)=340.048 E(VDW )=577.091 E(ELEC)=-21045.658 | | E(HARM)=0.000 E(CDIH)=15.839 E(NCS )=0.000 E(NOE )=90.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.497 E(kin)=61.094 temperature=3.469 | | Etotal =159.116 grad(E)=0.426 E(BOND)=55.191 E(ANGL)=53.164 | | E(DIHE)=15.103 E(IMPR)=29.258 E(VDW )=54.792 E(ELEC)=136.668 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=8.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5938.154 E(kin)=6996.918 temperature=397.315 | | Etotal =-12935.071 grad(E)=31.117 E(BOND)=2366.391 E(ANGL)=1954.376 | | E(DIHE)=2872.793 E(IMPR)=334.594 E(VDW )=671.633 E(ELEC)=-21244.000 | | E(HARM)=0.000 E(CDIH)=18.690 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)=-5953.968 E(kin)=7046.109 temperature=400.109 | | Etotal =-13000.078 grad(E)=30.959 E(BOND)=2363.753 E(ANGL)=1909.375 | | E(DIHE)=2883.756 E(IMPR)=327.443 E(VDW )=715.033 E(ELEC)=-21310.585 | | E(HARM)=0.000 E(CDIH)=18.426 E(NCS )=0.000 E(NOE )=92.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.440 E(kin)=43.778 temperature=2.486 | | Etotal =44.979 grad(E)=0.203 E(BOND)=48.527 E(ANGL)=42.961 | | E(DIHE)=9.216 E(IMPR)=18.116 E(VDW )=39.290 E(ELEC)=58.336 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5821.692 E(kin)=7064.824 temperature=401.171 | | Etotal =-12886.516 grad(E)=31.135 E(BOND)=2367.777 E(ANGL)=1919.539 | | E(DIHE)=2882.208 E(IMPR)=336.897 E(VDW )=611.577 E(ELEC)=-21111.890 | | E(HARM)=0.000 E(CDIH)=16.486 E(NCS )=0.000 E(NOE )=90.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.783 E(kin)=58.269 temperature=3.309 | | Etotal =154.250 grad(E)=0.396 E(BOND)=53.653 E(ANGL)=51.143 | | E(DIHE)=13.896 E(IMPR)=27.457 E(VDW )=78.773 E(ELEC)=167.390 | | E(HARM)=0.000 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=7.882 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : -0.00837 0.02925 -0.02285 ang. mom. [amu A/ps] :-231805.66575 287930.25613-202936.37121 kin. ener. [Kcal/mol] : 0.51100 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6062.629 E(kin)=6721.851 temperature=381.696 | | Etotal =-12784.480 grad(E)=30.969 E(BOND)=2328.213 E(ANGL)=2009.307 | | E(DIHE)=2872.793 E(IMPR)=468.433 E(VDW )=671.633 E(ELEC)=-21244.000 | | E(HARM)=0.000 E(CDIH)=18.690 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 | ------------------------------------------------------------------------------- NBONDS: found 745936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6711.894 E(kin)=6689.968 temperature=379.885 | | Etotal =-13401.862 grad(E)=29.910 E(BOND)=2194.389 E(ANGL)=1768.669 | | E(DIHE)=2883.653 E(IMPR)=338.317 E(VDW )=631.298 E(ELEC)=-21316.675 | | E(HARM)=0.000 E(CDIH)=12.197 E(NCS )=0.000 E(NOE )=86.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6494.350 E(kin)=6682.693 temperature=379.472 | | Etotal =-13177.043 grad(E)=30.478 E(BOND)=2307.266 E(ANGL)=1824.500 | | E(DIHE)=2877.554 E(IMPR)=360.325 E(VDW )=668.678 E(ELEC)=-21330.828 | | E(HARM)=0.000 E(CDIH)=16.317 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.023 E(kin)=59.152 temperature=3.359 | | Etotal =150.004 grad(E)=0.347 E(BOND)=43.083 E(ANGL)=52.948 | | E(DIHE)=8.527 E(IMPR)=28.449 E(VDW )=22.673 E(ELEC)=64.677 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=9.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6842.584 E(kin)=6578.848 temperature=373.576 | | Etotal =-13421.433 grad(E)=30.230 E(BOND)=2249.664 E(ANGL)=1811.747 | | E(DIHE)=2884.678 E(IMPR)=318.044 E(VDW )=720.277 E(ELEC)=-21507.243 | | E(HARM)=0.000 E(CDIH)=16.229 E(NCS )=0.000 E(NOE )=85.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6760.720 E(kin)=6618.060 temperature=375.802 | | Etotal =-13378.780 grad(E)=30.183 E(BOND)=2268.328 E(ANGL)=1785.457 | | E(DIHE)=2884.453 E(IMPR)=346.203 E(VDW )=650.436 E(ELEC)=-21419.231 | | E(HARM)=0.000 E(CDIH)=14.704 E(NCS )=0.000 E(NOE )=90.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.762 E(kin)=51.977 temperature=2.951 | | Etotal =65.221 grad(E)=0.332 E(BOND)=41.453 E(ANGL)=42.576 | | E(DIHE)=10.882 E(IMPR)=14.048 E(VDW )=34.200 E(ELEC)=74.356 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=4.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6627.535 E(kin)=6650.377 temperature=377.637 | | Etotal =-13277.912 grad(E)=30.330 E(BOND)=2287.797 E(ANGL)=1804.978 | | E(DIHE)=2881.003 E(IMPR)=353.264 E(VDW )=659.557 E(ELEC)=-21375.029 | | E(HARM)=0.000 E(CDIH)=15.511 E(NCS )=0.000 E(NOE )=95.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.967 E(kin)=64.379 temperature=3.656 | | Etotal =153.467 grad(E)=0.370 E(BOND)=46.543 E(ANGL)=51.858 | | E(DIHE)=10.366 E(IMPR)=23.520 E(VDW )=30.415 E(ELEC)=82.521 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=8.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6890.525 E(kin)=6557.099 temperature=372.341 | | Etotal =-13447.624 grad(E)=30.599 E(BOND)=2225.787 E(ANGL)=1805.166 | | E(DIHE)=2905.025 E(IMPR)=350.616 E(VDW )=660.805 E(ELEC)=-21489.810 | | E(HARM)=0.000 E(CDIH)=12.664 E(NCS )=0.000 E(NOE )=82.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6860.184 E(kin)=6611.080 temperature=375.406 | | Etotal =-13471.264 grad(E)=30.061 E(BOND)=2265.348 E(ANGL)=1806.577 | | E(DIHE)=2894.930 E(IMPR)=319.511 E(VDW )=686.106 E(ELEC)=-21546.549 | | E(HARM)=0.000 E(CDIH)=16.058 E(NCS )=0.000 E(NOE )=86.755 | | 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)=14.472 E(kin)=36.191 temperature=2.055 | | Etotal =42.273 grad(E)=0.360 E(BOND)=33.841 E(ANGL)=38.537 | | E(DIHE)=9.189 E(IMPR)=13.098 E(VDW )=20.629 E(ELEC)=35.727 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=4.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6705.085 E(kin)=6637.278 temperature=376.893 | | Etotal =-13342.363 grad(E)=30.240 E(BOND)=2280.314 E(ANGL)=1805.511 | | E(DIHE)=2885.646 E(IMPR)=342.013 E(VDW )=668.406 E(ELEC)=-21432.203 | | E(HARM)=0.000 E(CDIH)=15.693 E(NCS )=0.000 E(NOE )=92.256 | | 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)=190.814 E(kin)=59.522 temperature=3.380 | | Etotal =156.859 grad(E)=0.388 E(BOND)=44.022 E(ANGL)=47.837 | | E(DIHE)=11.954 E(IMPR)=26.061 E(VDW )=30.252 E(ELEC)=107.251 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=8.390 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 746295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6738.539 E(kin)=6606.978 temperature=375.173 | | Etotal =-13345.517 grad(E)=30.290 E(BOND)=2233.212 E(ANGL)=1802.960 | | E(DIHE)=2901.985 E(IMPR)=342.597 E(VDW )=616.324 E(ELEC)=-21356.207 | | E(HARM)=0.000 E(CDIH)=13.205 E(NCS )=0.000 E(NOE )=100.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6815.737 E(kin)=6585.595 temperature=373.959 | | Etotal =-13401.332 grad(E)=30.123 E(BOND)=2259.312 E(ANGL)=1783.465 | | E(DIHE)=2908.414 E(IMPR)=333.753 E(VDW )=642.038 E(ELEC)=-21432.061 | | E(HARM)=0.000 E(CDIH)=14.938 E(NCS )=0.000 E(NOE )=88.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.270 E(kin)=39.068 temperature=2.218 | | Etotal =61.328 grad(E)=0.295 E(BOND)=38.896 E(ANGL)=30.433 | | E(DIHE)=6.964 E(IMPR)=13.891 E(VDW )=17.530 E(ELEC)=43.698 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=5.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6732.748 E(kin)=6624.357 temperature=376.160 | | Etotal =-13357.105 grad(E)=30.211 E(BOND)=2275.064 E(ANGL)=1800.000 | | E(DIHE)=2891.338 E(IMPR)=339.948 E(VDW )=661.814 E(ELEC)=-21432.167 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=91.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.810 E(kin)=59.494 temperature=3.378 | | Etotal =141.583 grad(E)=0.371 E(BOND)=43.754 E(ANGL)=45.155 | | E(DIHE)=14.714 E(IMPR)=23.883 E(VDW )=29.893 E(ELEC)=95.418 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=7.895 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00982 0.03827 0.03376 ang. mom. [amu A/ps] : 82566.80387-235447.73131-203399.73273 kin. ener. [Kcal/mol] : 0.95355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7026.239 E(kin)=6172.396 temperature=350.496 | | Etotal =-13198.636 grad(E)=30.198 E(BOND)=2193.685 E(ANGL)=1852.329 | | E(DIHE)=2901.985 E(IMPR)=479.636 E(VDW )=616.324 E(ELEC)=-21356.207 | | E(HARM)=0.000 E(CDIH)=13.205 E(NCS )=0.000 E(NOE )=100.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7633.777 E(kin)=6164.017 temperature=350.020 | | Etotal =-13797.794 grad(E)=29.117 E(BOND)=2064.046 E(ANGL)=1674.712 | | E(DIHE)=2906.729 E(IMPR)=332.867 E(VDW )=741.887 E(ELEC)=-21617.598 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=84.650 | | 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)=-7428.616 E(kin)=6237.263 temperature=354.179 | | Etotal =-13665.879 grad(E)=29.262 E(BOND)=2143.378 E(ANGL)=1718.969 | | E(DIHE)=2896.150 E(IMPR)=353.592 E(VDW )=668.227 E(ELEC)=-21546.447 | | E(HARM)=0.000 E(CDIH)=11.661 E(NCS )=0.000 E(NOE )=88.591 | | 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)=188.222 E(kin)=56.610 temperature=3.215 | | Etotal =149.835 grad(E)=0.285 E(BOND)=47.390 E(ANGL)=38.788 | | E(DIHE)=12.479 E(IMPR)=28.797 E(VDW )=29.678 E(ELEC)=97.170 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=7.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7765.528 E(kin)=6215.698 temperature=352.954 | | Etotal =-13981.226 grad(E)=28.841 E(BOND)=2051.439 E(ANGL)=1693.103 | | E(DIHE)=2885.420 E(IMPR)=322.574 E(VDW )=653.374 E(ELEC)=-21686.391 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=90.474 | | 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)=-7720.758 E(kin)=6181.086 temperature=350.989 | | Etotal =-13901.844 grad(E)=28.943 E(BOND)=2107.732 E(ANGL)=1665.060 | | E(DIHE)=2890.899 E(IMPR)=316.300 E(VDW )=681.991 E(ELEC)=-21667.838 | | E(HARM)=0.000 E(CDIH)=14.872 E(NCS )=0.000 E(NOE )=89.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.129 E(kin)=29.752 temperature=1.689 | | Etotal =47.442 grad(E)=0.129 E(BOND)=44.488 E(ANGL)=22.003 | | E(DIHE)=11.377 E(IMPR)=9.881 E(VDW )=28.794 E(ELEC)=33.071 | | E(HARM)=0.000 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=4.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7574.687 E(kin)=6209.174 temperature=352.584 | | Etotal =-13783.862 grad(E)=29.102 E(BOND)=2125.555 E(ANGL)=1692.015 | | E(DIHE)=2893.525 E(IMPR)=334.946 E(VDW )=675.109 E(ELEC)=-21607.142 | | E(HARM)=0.000 E(CDIH)=13.266 E(NCS )=0.000 E(NOE )=88.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.286 E(kin)=53.234 temperature=3.023 | | Etotal =162.082 grad(E)=0.273 E(BOND)=49.297 E(ANGL)=41.483 | | E(DIHE)=12.226 E(IMPR)=28.480 E(VDW )=30.038 E(ELEC)=94.614 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=6.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7767.005 E(kin)=6179.842 temperature=350.918 | | Etotal =-13946.847 grad(E)=28.952 E(BOND)=2063.694 E(ANGL)=1703.447 | | E(DIHE)=2890.165 E(IMPR)=321.085 E(VDW )=649.424 E(ELEC)=-21664.119 | | E(HARM)=0.000 E(CDIH)=11.073 E(NCS )=0.000 E(NOE )=78.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7771.358 E(kin)=6162.884 temperature=349.955 | | Etotal =-13934.242 grad(E)=28.877 E(BOND)=2106.754 E(ANGL)=1695.874 | | E(DIHE)=2876.309 E(IMPR)=321.775 E(VDW )=640.499 E(ELEC)=-21671.600 | | E(HARM)=0.000 E(CDIH)=11.662 E(NCS )=0.000 E(NOE )=84.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.274 E(kin)=29.109 temperature=1.653 | | Etotal =36.382 grad(E)=0.170 E(BOND)=38.359 E(ANGL)=25.179 | | E(DIHE)=7.150 E(IMPR)=12.876 E(VDW )=14.712 E(ELEC)=42.423 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=7.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7640.244 E(kin)=6193.744 temperature=351.708 | | Etotal =-13833.989 grad(E)=29.027 E(BOND)=2119.288 E(ANGL)=1693.301 | | E(DIHE)=2887.786 E(IMPR)=330.556 E(VDW )=663.572 E(ELEC)=-21628.628 | | E(HARM)=0.000 E(CDIH)=12.732 E(NCS )=0.000 E(NOE )=87.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.507 E(kin)=51.458 temperature=2.922 | | Etotal =151.592 grad(E)=0.266 E(BOND)=46.788 E(ANGL)=36.904 | | E(DIHE)=13.511 E(IMPR)=25.191 E(VDW )=30.657 E(ELEC)=86.551 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=7.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7766.632 E(kin)=6155.229 temperature=349.521 | | Etotal =-13921.861 grad(E)=28.965 E(BOND)=2047.445 E(ANGL)=1708.384 | | E(DIHE)=2868.131 E(IMPR)=339.108 E(VDW )=729.856 E(ELEC)=-21720.146 | | E(HARM)=0.000 E(CDIH)=14.249 E(NCS )=0.000 E(NOE )=91.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7814.572 E(kin)=6163.131 temperature=349.969 | | Etotal =-13977.703 grad(E)=28.835 E(BOND)=2102.425 E(ANGL)=1658.532 | | E(DIHE)=2877.775 E(IMPR)=323.206 E(VDW )=696.098 E(ELEC)=-21743.230 | | E(HARM)=0.000 E(CDIH)=13.117 E(NCS )=0.000 E(NOE )=94.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.978 E(kin)=38.831 temperature=2.205 | | Etotal =42.167 grad(E)=0.180 E(BOND)=45.591 E(ANGL)=35.058 | | E(DIHE)=8.345 E(IMPR)=14.426 E(VDW )=36.183 E(ELEC)=56.988 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=7.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7683.826 E(kin)=6186.091 temperature=351.273 | | Etotal =-13869.917 grad(E)=28.979 E(BOND)=2115.072 E(ANGL)=1684.609 | | E(DIHE)=2885.283 E(IMPR)=328.718 E(VDW )=671.704 E(ELEC)=-21657.278 | | E(HARM)=0.000 E(CDIH)=12.828 E(NCS )=0.000 E(NOE )=89.147 | | 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)=180.194 E(kin)=50.385 temperature=2.861 | | Etotal =146.807 grad(E)=0.261 E(BOND)=47.062 E(ANGL)=39.438 | | E(DIHE)=13.157 E(IMPR)=23.197 E(VDW )=35.080 E(ELEC)=94.302 | | E(HARM)=0.000 E(CDIH)=3.343 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : -0.04374 0.01346 -0.00394 ang. mom. [amu A/ps] : -67611.86701 8316.99282-146311.78832 kin. ener. [Kcal/mol] : 0.74493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8073.772 E(kin)=5699.149 temperature=323.622 | | Etotal =-13772.921 grad(E)=29.001 E(BOND)=2013.084 E(ANGL)=1756.043 | | E(DIHE)=2868.131 E(IMPR)=474.751 E(VDW )=729.856 E(ELEC)=-21720.146 | | E(HARM)=0.000 E(CDIH)=14.249 E(NCS )=0.000 E(NOE )=91.112 | | 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 749265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8592.360 E(kin)=5753.838 temperature=326.728 | | Etotal =-14346.199 grad(E)=28.390 E(BOND)=1960.908 E(ANGL)=1625.644 | | E(DIHE)=2861.949 E(IMPR)=303.234 E(VDW )=774.305 E(ELEC)=-21962.495 | | E(HARM)=0.000 E(CDIH)=7.590 E(NCS )=0.000 E(NOE )=82.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8426.149 E(kin)=5787.975 temperature=328.666 | | Etotal =-14214.124 grad(E)=28.538 E(BOND)=2060.276 E(ANGL)=1603.121 | | E(DIHE)=2867.848 E(IMPR)=335.698 E(VDW )=715.643 E(ELEC)=-21898.873 | | E(HARM)=0.000 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=89.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.119 E(kin)=57.784 temperature=3.281 | | Etotal =152.180 grad(E)=0.247 E(BOND)=43.927 E(ANGL)=36.732 | | E(DIHE)=6.605 E(IMPR)=43.148 E(VDW )=25.872 E(ELEC)=79.988 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8683.903 E(kin)=5761.473 temperature=327.161 | | Etotal =-14445.376 grad(E)=28.153 E(BOND)=1996.797 E(ANGL)=1509.562 | | E(DIHE)=2885.166 E(IMPR)=281.638 E(VDW )=748.932 E(ELEC)=-21959.001 | | E(HARM)=0.000 E(CDIH)=8.837 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8638.562 E(kin)=5735.555 temperature=325.690 | | Etotal =-14374.117 grad(E)=28.285 E(BOND)=2030.061 E(ANGL)=1568.232 | | E(DIHE)=2877.263 E(IMPR)=303.715 E(VDW )=741.047 E(ELEC)=-21990.831 | | E(HARM)=0.000 E(CDIH)=11.617 E(NCS )=0.000 E(NOE )=84.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.597 E(kin)=38.697 temperature=2.197 | | Etotal =43.404 grad(E)=0.253 E(BOND)=46.695 E(ANGL)=30.580 | | E(DIHE)=7.382 E(IMPR)=10.938 E(VDW )=23.215 E(ELEC)=46.360 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=5.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8532.355 E(kin)=5761.765 temperature=327.178 | | Etotal =-14294.120 grad(E)=28.411 E(BOND)=2045.168 E(ANGL)=1585.677 | | E(DIHE)=2872.556 E(IMPR)=319.707 E(VDW )=728.345 E(ELEC)=-21944.852 | | E(HARM)=0.000 E(CDIH)=12.061 E(NCS )=0.000 E(NOE )=87.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.588 E(kin)=55.724 temperature=3.164 | | Etotal =137.553 grad(E)=0.280 E(BOND)=47.783 E(ANGL)=38.033 | | E(DIHE)=8.439 E(IMPR)=35.305 E(VDW )=27.668 E(ELEC)=79.923 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=5.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8831.776 E(kin)=5797.539 temperature=329.209 | | Etotal =-14629.315 grad(E)=27.768 E(BOND)=1953.634 E(ANGL)=1559.851 | | E(DIHE)=2909.781 E(IMPR)=311.505 E(VDW )=795.159 E(ELEC)=-22246.704 | | E(HARM)=0.000 E(CDIH)=7.805 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8727.371 E(kin)=5742.054 temperature=326.059 | | Etotal =-14469.425 grad(E)=28.178 E(BOND)=2016.338 E(ANGL)=1559.352 | | E(DIHE)=2886.592 E(IMPR)=300.131 E(VDW )=775.378 E(ELEC)=-22103.325 | | E(HARM)=0.000 E(CDIH)=11.168 E(NCS )=0.000 E(NOE )=84.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.871 E(kin)=40.632 temperature=2.307 | | Etotal =70.021 grad(E)=0.324 E(BOND)=45.681 E(ANGL)=29.599 | | E(DIHE)=12.395 E(IMPR)=12.942 E(VDW )=19.741 E(ELEC)=92.604 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=8.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8597.361 E(kin)=5755.195 temperature=326.805 | | Etotal =-14352.555 grad(E)=28.333 E(BOND)=2035.558 E(ANGL)=1576.902 | | E(DIHE)=2877.234 E(IMPR)=313.182 E(VDW )=744.023 E(ELEC)=-21997.676 | | E(HARM)=0.000 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=86.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.368 E(kin)=52.027 temperature=2.954 | | Etotal =145.181 grad(E)=0.315 E(BOND)=49.015 E(ANGL)=37.555 | | E(DIHE)=11.936 E(IMPR)=31.176 E(VDW )=33.643 E(ELEC)=112.684 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=7.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8821.454 E(kin)=5775.460 temperature=327.956 | | Etotal =-14596.914 grad(E)=27.829 E(BOND)=1973.849 E(ANGL)=1547.058 | | E(DIHE)=2902.732 E(IMPR)=276.834 E(VDW )=814.024 E(ELEC)=-22220.320 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=103.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8815.826 E(kin)=5721.276 temperature=324.879 | | Etotal =-14537.102 grad(E)=28.075 E(BOND)=2012.021 E(ANGL)=1566.051 | | E(DIHE)=2890.140 E(IMPR)=308.141 E(VDW )=822.042 E(ELEC)=-22239.438 | | E(HARM)=0.000 E(CDIH)=9.889 E(NCS )=0.000 E(NOE )=94.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.616 E(kin)=32.544 temperature=1.848 | | Etotal =35.846 grad(E)=0.223 E(BOND)=44.232 E(ANGL)=27.529 | | E(DIHE)=7.959 E(IMPR)=11.598 E(VDW )=17.170 E(ELEC)=40.370 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=8.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8651.977 E(kin)=5746.715 temperature=326.323 | | Etotal =-14398.692 grad(E)=28.269 E(BOND)=2029.674 E(ANGL)=1574.189 | | E(DIHE)=2880.461 E(IMPR)=311.922 E(VDW )=763.527 E(ELEC)=-22058.117 | | E(HARM)=0.000 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=88.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.390 E(kin)=50.106 temperature=2.845 | | Etotal =150.050 grad(E)=0.315 E(BOND)=48.937 E(ANGL)=35.628 | | E(DIHE)=12.406 E(IMPR)=27.701 E(VDW )=45.430 E(ELEC)=144.533 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=8.109 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : -0.01677 0.01768 0.00327 ang. mom. [amu A/ps] : 63666.21414-251061.56046-158779.86577 kin. ener. [Kcal/mol] : 0.21339 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9244.013 E(kin)=5232.441 temperature=297.121 | | Etotal =-14476.454 grad(E)=27.925 E(BOND)=1941.372 E(ANGL)=1591.270 | | E(DIHE)=2902.732 E(IMPR)=385.559 E(VDW )=814.024 E(ELEC)=-22220.320 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=103.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9661.410 E(kin)=5262.524 temperature=298.829 | | Etotal =-14923.935 grad(E)=27.411 E(BOND)=1906.007 E(ANGL)=1484.867 | | E(DIHE)=2896.923 E(IMPR)=298.397 E(VDW )=824.405 E(ELEC)=-22434.529 | | E(HARM)=0.000 E(CDIH)=7.470 E(NCS )=0.000 E(NOE )=92.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9488.298 E(kin)=5335.268 temperature=302.960 | | Etotal =-14823.565 grad(E)=27.331 E(BOND)=1933.383 E(ANGL)=1500.920 | | E(DIHE)=2904.964 E(IMPR)=306.900 E(VDW )=782.628 E(ELEC)=-22353.900 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=89.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.053 E(kin)=41.061 temperature=2.332 | | Etotal =120.711 grad(E)=0.316 E(BOND)=36.394 E(ANGL)=37.364 | | E(DIHE)=3.344 E(IMPR)=19.126 E(VDW )=44.535 E(ELEC)=93.917 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9790.508 E(kin)=5259.219 temperature=298.641 | | Etotal =-15049.727 grad(E)=27.304 E(BOND)=1908.227 E(ANGL)=1485.738 | | E(DIHE)=2894.617 E(IMPR)=292.170 E(VDW )=851.750 E(ELEC)=-22579.099 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=89.809 | | 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)=-9733.760 E(kin)=5298.813 temperature=300.890 | | Etotal =-15032.573 grad(E)=27.002 E(BOND)=1901.566 E(ANGL)=1448.617 | | E(DIHE)=2898.509 E(IMPR)=294.334 E(VDW )=798.437 E(ELEC)=-22470.333 | | E(HARM)=0.000 E(CDIH)=8.378 E(NCS )=0.000 E(NOE )=87.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.276 E(kin)=29.021 temperature=1.648 | | Etotal =44.417 grad(E)=0.195 E(BOND)=24.696 E(ANGL)=25.014 | | E(DIHE)=6.686 E(IMPR)=14.523 E(VDW )=31.458 E(ELEC)=45.284 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=8.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9611.029 E(kin)=5317.040 temperature=301.925 | | Etotal =-14928.069 grad(E)=27.166 E(BOND)=1917.474 E(ANGL)=1474.768 | | E(DIHE)=2901.737 E(IMPR)=300.617 E(VDW )=790.533 E(ELEC)=-22412.116 | | E(HARM)=0.000 E(CDIH)=10.025 E(NCS )=0.000 E(NOE )=88.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.994 E(kin)=39.954 temperature=2.269 | | Etotal =138.539 grad(E)=0.310 E(BOND)=34.933 E(ANGL)=41.168 | | E(DIHE)=6.193 E(IMPR)=18.106 E(VDW )=39.357 E(ELEC)=93.940 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=7.114 | | 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 756203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9921.792 E(kin)=5212.961 temperature=296.015 | | Etotal =-15134.753 grad(E)=26.763 E(BOND)=1871.689 E(ANGL)=1443.020 | | E(DIHE)=2869.267 E(IMPR)=276.381 E(VDW )=875.064 E(ELEC)=-22575.846 | | E(HARM)=0.000 E(CDIH)=9.297 E(NCS )=0.000 E(NOE )=96.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9880.073 E(kin)=5297.209 temperature=300.799 | | Etotal =-15177.283 grad(E)=26.816 E(BOND)=1887.165 E(ANGL)=1443.504 | | E(DIHE)=2875.661 E(IMPR)=280.318 E(VDW )=851.775 E(ELEC)=-22612.161 | | E(HARM)=0.000 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=85.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.680 E(kin)=35.235 temperature=2.001 | | Etotal =46.620 grad(E)=0.250 E(BOND)=27.064 E(ANGL)=30.944 | | E(DIHE)=12.927 E(IMPR)=10.410 E(VDW )=22.866 E(ELEC)=28.988 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=7.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9700.710 E(kin)=5310.430 temperature=301.549 | | Etotal =-15011.140 grad(E)=27.049 E(BOND)=1907.371 E(ANGL)=1464.347 | | E(DIHE)=2893.045 E(IMPR)=293.850 E(VDW )=810.947 E(ELEC)=-22478.798 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=87.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.160 E(kin)=39.566 temperature=2.247 | | Etotal =165.292 grad(E)=0.335 E(BOND)=35.522 E(ANGL)=40.820 | | E(DIHE)=15.244 E(IMPR)=18.608 E(VDW )=45.171 E(ELEC)=122.703 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=7.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 759129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9946.675 E(kin)=5333.189 temperature=302.842 | | Etotal =-15279.864 grad(E)=26.564 E(BOND)=1882.023 E(ANGL)=1398.355 | | E(DIHE)=2883.190 E(IMPR)=275.252 E(VDW )=910.712 E(ELEC)=-22729.911 | | E(HARM)=0.000 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=87.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9897.079 E(kin)=5289.457 temperature=300.358 | | Etotal =-15186.536 grad(E)=26.789 E(BOND)=1892.673 E(ANGL)=1438.018 | | E(DIHE)=2877.318 E(IMPR)=286.312 E(VDW )=876.970 E(ELEC)=-22653.282 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=85.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.967 E(kin)=35.396 temperature=2.010 | | Etotal =42.614 grad(E)=0.229 E(BOND)=21.243 E(ANGL)=27.872 | | E(DIHE)=6.022 E(IMPR)=15.564 E(VDW )=20.849 E(ELEC)=54.501 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=4.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9749.803 E(kin)=5305.187 temperature=301.252 | | Etotal =-15054.989 grad(E)=26.984 E(BOND)=1903.697 E(ANGL)=1457.765 | | E(DIHE)=2889.113 E(IMPR)=291.966 E(VDW )=827.453 E(ELEC)=-22522.419 | | E(HARM)=0.000 E(CDIH)=10.315 E(NCS )=0.000 E(NOE )=87.122 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.437 E(kin)=39.621 temperature=2.250 | | Etotal =163.442 grad(E)=0.332 E(BOND)=33.162 E(ANGL)=39.672 | | E(DIHE)=15.156 E(IMPR)=18.191 E(VDW )=49.561 E(ELEC)=133.203 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=6.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : -0.00547 0.01256 0.02972 ang. mom. [amu A/ps] : 231155.20086-125778.09611 230278.57731 kin. ener. [Kcal/mol] : 0.37801 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10347.006 E(kin)=4827.962 temperature=274.153 | | Etotal =-15174.968 grad(E)=26.801 E(BOND)=1852.758 E(ANGL)=1442.699 | | E(DIHE)=2883.190 E(IMPR)=365.069 E(VDW )=910.712 E(ELEC)=-22729.911 | | E(HARM)=0.000 E(CDIH)=12.651 E(NCS )=0.000 E(NOE )=87.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10820.015 E(kin)=4867.657 temperature=276.407 | | Etotal =-15687.672 grad(E)=25.891 E(BOND)=1784.776 E(ANGL)=1337.658 | | E(DIHE)=2889.701 E(IMPR)=275.166 E(VDW )=854.570 E(ELEC)=-22916.620 | | E(HARM)=0.000 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=78.412 | | 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)=-10629.015 E(kin)=4900.881 temperature=278.293 | | Etotal =-15529.896 grad(E)=26.259 E(BOND)=1832.060 E(ANGL)=1350.576 | | E(DIHE)=2885.094 E(IMPR)=292.408 E(VDW )=871.962 E(ELEC)=-22858.037 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=85.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.275 E(kin)=41.696 temperature=2.368 | | Etotal =146.089 grad(E)=0.246 E(BOND)=32.163 E(ANGL)=34.814 | | E(DIHE)=4.699 E(IMPR)=22.986 E(VDW )=18.434 E(ELEC)=73.282 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=8.714 | | 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 761688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10899.807 E(kin)=4797.725 temperature=272.436 | | Etotal =-15697.532 grad(E)=26.303 E(BOND)=1827.273 E(ANGL)=1337.374 | | E(DIHE)=2881.926 E(IMPR)=287.602 E(VDW )=1005.290 E(ELEC)=-23134.469 | | E(HARM)=0.000 E(CDIH)=10.178 E(NCS )=0.000 E(NOE )=87.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10870.886 E(kin)=4852.662 temperature=275.555 | | Etotal =-15723.547 grad(E)=25.922 E(BOND)=1807.491 E(ANGL)=1318.840 | | E(DIHE)=2878.054 E(IMPR)=278.378 E(VDW )=920.437 E(ELEC)=-23023.429 | | E(HARM)=0.000 E(CDIH)=12.910 E(NCS )=0.000 E(NOE )=83.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.601 E(kin)=26.218 temperature=1.489 | | Etotal =35.133 grad(E)=0.208 E(BOND)=28.650 E(ANGL)=20.500 | | E(DIHE)=8.878 E(IMPR)=19.013 E(VDW )=36.065 E(ELEC)=52.316 | | E(HARM)=0.000 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10749.950 E(kin)=4876.771 temperature=276.924 | | Etotal =-15626.721 grad(E)=26.090 E(BOND)=1819.776 E(ANGL)=1334.708 | | E(DIHE)=2881.574 E(IMPR)=285.393 E(VDW )=896.200 E(ELEC)=-22940.733 | | E(HARM)=0.000 E(CDIH)=11.698 E(NCS )=0.000 E(NOE )=84.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.931 E(kin)=42.358 temperature=2.405 | | Etotal =143.748 grad(E)=0.283 E(BOND)=32.841 E(ANGL)=32.679 | | E(DIHE)=7.927 E(IMPR)=22.229 E(VDW )=37.519 E(ELEC)=104.366 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=7.311 | | 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 762811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10970.544 E(kin)=4892.547 temperature=277.820 | | Etotal =-15863.091 grad(E)=25.652 E(BOND)=1767.662 E(ANGL)=1322.406 | | E(DIHE)=2881.374 E(IMPR)=258.628 E(VDW )=961.749 E(ELEC)=-23152.874 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=89.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10947.228 E(kin)=4852.789 temperature=275.562 | | Etotal =-15800.017 grad(E)=25.834 E(BOND)=1804.089 E(ANGL)=1327.490 | | E(DIHE)=2873.570 E(IMPR)=269.243 E(VDW )=994.269 E(ELEC)=-23165.124 | | E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=87.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.076 E(kin)=30.991 temperature=1.760 | | Etotal =37.044 grad(E)=0.253 E(BOND)=27.816 E(ANGL)=26.874 | | E(DIHE)=6.005 E(IMPR)=12.866 E(VDW )=34.826 E(ELEC)=30.484 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=4.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10815.710 E(kin)=4868.777 temperature=276.470 | | Etotal =-15684.487 grad(E)=26.005 E(BOND)=1814.547 E(ANGL)=1332.302 | | E(DIHE)=2878.906 E(IMPR)=280.010 E(VDW )=928.889 E(ELEC)=-23015.530 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=85.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.309 E(kin)=40.548 temperature=2.302 | | Etotal =144.591 grad(E)=0.299 E(BOND)=32.119 E(ANGL)=31.053 | | E(DIHE)=8.255 E(IMPR)=21.037 E(VDW )=58.991 E(ELEC)=136.968 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=6.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10979.319 E(kin)=4856.572 temperature=275.777 | | Etotal =-15835.890 grad(E)=25.372 E(BOND)=1748.021 E(ANGL)=1316.255 | | E(DIHE)=2893.539 E(IMPR)=276.499 E(VDW )=959.966 E(ELEC)=-23133.639 | | E(HARM)=0.000 E(CDIH)=11.193 E(NCS )=0.000 E(NOE )=92.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10980.198 E(kin)=4842.617 temperature=274.985 | | Etotal =-15822.815 grad(E)=25.781 E(BOND)=1799.562 E(ANGL)=1324.623 | | E(DIHE)=2885.242 E(IMPR)=273.682 E(VDW )=958.028 E(ELEC)=-23163.887 | | E(HARM)=0.000 E(CDIH)=10.178 E(NCS )=0.000 E(NOE )=89.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.381 E(kin)=28.548 temperature=1.621 | | Etotal =31.361 grad(E)=0.286 E(BOND)=34.033 E(ANGL)=26.388 | | E(DIHE)=6.237 E(IMPR)=12.674 E(VDW )=8.788 E(ELEC)=36.727 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=4.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10856.832 E(kin)=4862.237 temperature=276.099 | | Etotal =-15719.069 grad(E)=25.949 E(BOND)=1810.801 E(ANGL)=1330.382 | | E(DIHE)=2880.490 E(IMPR)=278.428 E(VDW )=936.174 E(ELEC)=-23052.619 | | E(HARM)=0.000 E(CDIH)=10.608 E(NCS )=0.000 E(NOE )=86.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.778 E(kin)=39.562 temperature=2.246 | | Etotal =139.691 grad(E)=0.311 E(BOND)=33.247 E(ANGL)=30.139 | | E(DIHE)=8.268 E(IMPR)=19.483 E(VDW )=52.806 E(ELEC)=136.141 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=6.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.01267 -0.00307 -0.02742 ang. mom. [amu A/ps] : -92136.78567-120541.83500-293416.69414 kin. ener. [Kcal/mol] : 0.32539 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11279.126 E(kin)=4454.962 temperature=252.972 | | Etotal =-15734.088 grad(E)=25.743 E(BOND)=1721.623 E(ANGL)=1356.377 | | E(DIHE)=2893.539 E(IMPR)=364.578 E(VDW )=959.966 E(ELEC)=-23133.639 | | E(HARM)=0.000 E(CDIH)=11.193 E(NCS )=0.000 E(NOE )=92.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11824.943 E(kin)=4399.389 temperature=249.816 | | Etotal =-16224.332 grad(E)=24.825 E(BOND)=1688.258 E(ANGL)=1243.355 | | E(DIHE)=2870.017 E(IMPR)=254.502 E(VDW )=1007.931 E(ELEC)=-23377.602 | | E(HARM)=0.000 E(CDIH)=8.124 E(NCS )=0.000 E(NOE )=81.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11629.053 E(kin)=4467.868 temperature=253.705 | | Etotal =-16096.921 grad(E)=25.026 E(BOND)=1736.856 E(ANGL)=1237.427 | | E(DIHE)=2881.187 E(IMPR)=271.167 E(VDW )=928.246 E(ELEC)=-23252.381 | | E(HARM)=0.000 E(CDIH)=10.153 E(NCS )=0.000 E(NOE )=90.425 | | 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)=167.697 E(kin)=46.560 temperature=2.644 | | Etotal =138.299 grad(E)=0.285 E(BOND)=43.897 E(ANGL)=39.163 | | E(DIHE)=11.343 E(IMPR)=17.888 E(VDW )=36.184 E(ELEC)=61.481 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=8.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11990.346 E(kin)=4376.779 temperature=248.533 | | Etotal =-16367.125 grad(E)=24.892 E(BOND)=1753.595 E(ANGL)=1206.509 | | E(DIHE)=2866.658 E(IMPR)=262.463 E(VDW )=1093.682 E(ELEC)=-23638.939 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=81.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11910.511 E(kin)=4423.409 temperature=251.180 | | Etotal =-16333.919 grad(E)=24.655 E(BOND)=1715.946 E(ANGL)=1208.279 | | E(DIHE)=2860.587 E(IMPR)=255.300 E(VDW )=1036.391 E(ELEC)=-23510.619 | | E(HARM)=0.000 E(CDIH)=9.143 E(NCS )=0.000 E(NOE )=91.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.988 E(kin)=21.353 temperature=1.213 | | Etotal =56.869 grad(E)=0.166 E(BOND)=36.440 E(ANGL)=16.644 | | E(DIHE)=6.368 E(IMPR)=10.940 E(VDW )=37.030 E(ELEC)=74.621 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=8.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11769.782 E(kin)=4445.638 temperature=252.443 | | Etotal =-16215.420 grad(E)=24.840 E(BOND)=1726.401 E(ANGL)=1222.853 | | E(DIHE)=2870.887 E(IMPR)=263.234 E(VDW )=982.319 E(ELEC)=-23381.500 | | E(HARM)=0.000 E(CDIH)=9.648 E(NCS )=0.000 E(NOE )=90.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.089 E(kin)=42.498 temperature=2.413 | | Etotal =158.815 grad(E)=0.298 E(BOND)=41.674 E(ANGL)=33.433 | | E(DIHE)=13.809 E(IMPR)=16.816 E(VDW )=65.300 E(ELEC)=146.102 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=8.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12067.211 E(kin)=4414.563 temperature=250.678 | | Etotal =-16481.773 grad(E)=24.037 E(BOND)=1720.420 E(ANGL)=1209.692 | | E(DIHE)=2876.047 E(IMPR)=254.949 E(VDW )=1024.200 E(ELEC)=-23658.868 | | E(HARM)=0.000 E(CDIH)=9.994 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12003.374 E(kin)=4411.242 temperature=250.490 | | Etotal =-16414.617 grad(E)=24.511 E(BOND)=1710.207 E(ANGL)=1200.189 | | E(DIHE)=2864.362 E(IMPR)=257.386 E(VDW )=1075.102 E(ELEC)=-23616.144 | | E(HARM)=0.000 E(CDIH)=8.072 E(NCS )=0.000 E(NOE )=86.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.600 E(kin)=31.388 temperature=1.782 | | Etotal =48.073 grad(E)=0.221 E(BOND)=28.164 E(ANGL)=19.516 | | E(DIHE)=6.153 E(IMPR)=9.300 E(VDW )=30.920 E(ELEC)=23.640 | | E(HARM)=0.000 E(CDIH)=2.685 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)=-11847.646 E(kin)=4434.173 temperature=251.792 | | Etotal =-16281.819 grad(E)=24.731 E(BOND)=1721.003 E(ANGL)=1215.298 | | E(DIHE)=2868.712 E(IMPR)=261.284 E(VDW )=1013.246 E(ELEC)=-23459.715 | | E(HARM)=0.000 E(CDIH)=9.123 E(NCS )=0.000 E(NOE )=89.230 | | 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 150 steps ----------------------- | E(kin)+E(total)=189.908 E(kin)=42.372 temperature=2.406 | | Etotal =162.489 grad(E)=0.315 E(BOND)=38.477 E(ANGL)=31.405 | | E(DIHE)=12.215 E(IMPR)=14.998 E(VDW )=71.235 E(ELEC)=163.254 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=7.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12061.480 E(kin)=4405.325 temperature=250.153 | | Etotal =-16466.804 grad(E)=24.241 E(BOND)=1731.313 E(ANGL)=1187.376 | | E(DIHE)=2876.553 E(IMPR)=260.730 E(VDW )=1035.102 E(ELEC)=-23653.241 | | E(HARM)=0.000 E(CDIH)=9.250 E(NCS )=0.000 E(NOE )=86.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12032.584 E(kin)=4402.046 temperature=249.967 | | Etotal =-16434.630 grad(E)=24.446 E(BOND)=1707.349 E(ANGL)=1197.362 | | E(DIHE)=2879.904 E(IMPR)=257.029 E(VDW )=1039.073 E(ELEC)=-23614.356 | | E(HARM)=0.000 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=90.268 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.264 E(kin)=29.484 temperature=1.674 | | Etotal =33.354 grad(E)=0.230 E(BOND)=32.917 E(ANGL)=21.334 | | E(DIHE)=4.636 E(IMPR)=6.126 E(VDW )=8.903 E(ELEC)=33.210 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=10.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11893.881 E(kin)=4426.141 temperature=251.336 | | Etotal =-16320.022 grad(E)=24.659 E(BOND)=1717.589 E(ANGL)=1210.814 | | E(DIHE)=2871.510 E(IMPR)=260.221 E(VDW )=1019.703 E(ELEC)=-23498.375 | | E(HARM)=0.000 E(CDIH)=9.027 E(NCS )=0.000 E(NOE )=89.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.178 E(kin)=41.921 temperature=2.380 | | Etotal =156.392 grad(E)=0.321 E(BOND)=37.632 E(ANGL)=30.230 | | E(DIHE)=11.865 E(IMPR)=13.472 E(VDW )=62.855 E(ELEC)=157.317 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=8.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : -0.01821 -0.00876 -0.03407 ang. mom. [amu A/ps] : 334413.71446-237117.47183 198833.84549 kin. ener. [Kcal/mol] : 0.55393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12416.935 E(kin)=3957.643 temperature=224.732 | | Etotal =-16374.578 grad(E)=24.789 E(BOND)=1704.613 E(ANGL)=1225.902 | | E(DIHE)=2876.553 E(IMPR)=341.130 E(VDW )=1035.102 E(ELEC)=-23653.241 | | E(HARM)=0.000 E(CDIH)=9.250 E(NCS )=0.000 E(NOE )=86.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12922.584 E(kin)=3988.281 temperature=226.472 | | Etotal =-16910.865 grad(E)=23.676 E(BOND)=1603.218 E(ANGL)=1149.970 | | E(DIHE)=2874.305 E(IMPR)=248.800 E(VDW )=999.515 E(ELEC)=-23887.141 | | E(HARM)=0.000 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=91.162 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12720.580 E(kin)=4024.333 temperature=228.519 | | Etotal =-16744.913 grad(E)=23.926 E(BOND)=1638.015 E(ANGL)=1148.134 | | E(DIHE)=2875.165 E(IMPR)=255.208 E(VDW )=984.378 E(ELEC)=-23747.338 | | E(HARM)=0.000 E(CDIH)=10.146 E(NCS )=0.000 E(NOE )=91.380 | | 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)=153.458 E(kin)=35.863 temperature=2.036 | | Etotal =132.672 grad(E)=0.253 E(BOND)=33.390 E(ANGL)=32.429 | | E(DIHE)=5.070 E(IMPR)=12.874 E(VDW )=29.609 E(ELEC)=67.807 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=8.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13023.773 E(kin)=3915.451 temperature=222.336 | | Etotal =-16939.224 grad(E)=23.862 E(BOND)=1642.780 E(ANGL)=1113.591 | | E(DIHE)=2862.979 E(IMPR)=264.845 E(VDW )=1196.505 E(ELEC)=-24103.803 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=73.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12963.797 E(kin)=3973.735 temperature=225.646 | | Etotal =-16937.531 grad(E)=23.598 E(BOND)=1616.027 E(ANGL)=1108.862 | | E(DIHE)=2867.504 E(IMPR)=247.187 E(VDW )=1129.763 E(ELEC)=-24001.700 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=86.335 | | 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)=34.322 E(kin)=30.114 temperature=1.710 | | Etotal =46.218 grad(E)=0.226 E(BOND)=25.032 E(ANGL)=21.776 | | E(DIHE)=5.271 E(IMPR)=8.920 E(VDW )=48.028 E(ELEC)=70.756 | | E(HARM)=0.000 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=3.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12842.189 E(kin)=3999.034 temperature=227.083 | | Etotal =-16841.222 grad(E)=23.762 E(BOND)=1627.021 E(ANGL)=1128.498 | | E(DIHE)=2871.335 E(IMPR)=251.197 E(VDW )=1057.070 E(ELEC)=-23874.519 | | E(HARM)=0.000 E(CDIH)=9.318 E(NCS )=0.000 E(NOE )=88.857 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.780 E(kin)=41.672 temperature=2.366 | | Etotal =138.364 grad(E)=0.291 E(BOND)=31.490 E(ANGL)=33.889 | | E(DIHE)=6.435 E(IMPR)=11.779 E(VDW )=82.921 E(ELEC)=144.835 | | E(HARM)=0.000 E(CDIH)=2.438 E(NCS )=0.000 E(NOE )=7.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13136.777 E(kin)=3972.177 temperature=225.557 | | Etotal =-17108.954 grad(E)=23.593 E(BOND)=1601.138 E(ANGL)=1081.201 | | E(DIHE)=2861.180 E(IMPR)=239.481 E(VDW )=1249.847 E(ELEC)=-24230.048 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=80.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13068.368 E(kin)=3978.025 temperature=225.890 | | Etotal =-17046.392 grad(E)=23.434 E(BOND)=1608.697 E(ANGL)=1091.152 | | E(DIHE)=2866.913 E(IMPR)=236.967 E(VDW )=1205.191 E(ELEC)=-24150.560 | | E(HARM)=0.000 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=88.236 | | 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)=43.774 E(kin)=26.332 temperature=1.495 | | Etotal =54.509 grad(E)=0.270 E(BOND)=29.484 E(ANGL)=20.269 | | E(DIHE)=4.091 E(IMPR)=8.152 E(VDW )=19.519 E(ELEC)=51.807 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=7.718 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12917.582 E(kin)=3992.031 temperature=226.685 | | Etotal =-16909.612 grad(E)=23.653 E(BOND)=1620.913 E(ANGL)=1116.049 | | E(DIHE)=2869.861 E(IMPR)=246.454 E(VDW )=1106.444 E(ELEC)=-23966.533 | | E(HARM)=0.000 E(CDIH)=8.550 E(NCS )=0.000 E(NOE )=88.650 | | 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 150 steps ----------------------- | E(kin)+E(total)=173.518 E(kin)=38.560 temperature=2.190 | | Etotal =152.013 grad(E)=0.323 E(BOND)=32.023 E(ANGL)=34.822 | | E(DIHE)=6.127 E(IMPR)=12.635 E(VDW )=97.910 E(ELEC)=178.361 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=7.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13112.805 E(kin)=3950.610 temperature=224.333 | | Etotal =-17063.415 grad(E)=23.314 E(BOND)=1614.758 E(ANGL)=1095.873 | | E(DIHE)=2874.805 E(IMPR)=222.954 E(VDW )=1187.541 E(ELEC)=-24154.298 | | E(HARM)=0.000 E(CDIH)=7.942 E(NCS )=0.000 E(NOE )=87.009 | | 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)=-13098.434 E(kin)=3958.050 temperature=224.755 | | Etotal =-17056.484 grad(E)=23.386 E(BOND)=1599.586 E(ANGL)=1080.907 | | E(DIHE)=2871.560 E(IMPR)=241.178 E(VDW )=1220.830 E(ELEC)=-24163.074 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=85.111 | | 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)=25.697 E(kin)=27.176 temperature=1.543 | | Etotal =31.499 grad(E)=0.174 E(BOND)=27.114 E(ANGL)=19.139 | | E(DIHE)=7.069 E(IMPR)=8.977 E(VDW )=35.725 E(ELEC)=33.652 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=4.478 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12962.795 E(kin)=3983.535 temperature=226.202 | | Etotal =-16946.330 grad(E)=23.586 E(BOND)=1615.581 E(ANGL)=1107.264 | | E(DIHE)=2870.285 E(IMPR)=245.135 E(VDW )=1135.040 E(ELEC)=-24015.668 | | E(HARM)=0.000 E(CDIH)=8.267 E(NCS )=0.000 E(NOE )=87.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.938 E(kin)=38.940 temperature=2.211 | | Etotal =147.049 grad(E)=0.315 E(BOND)=32.221 E(ANGL)=35.108 | | E(DIHE)=6.418 E(IMPR)=12.046 E(VDW )=99.810 E(ELEC)=177.159 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=7.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.01808 0.03969 0.02151 ang. mom. [amu A/ps] :-313481.79672 6213.71134-185285.27640 kin. ener. [Kcal/mol] : 0.83478 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13499.877 E(kin)=3536.138 temperature=200.797 | | Etotal =-17036.015 grad(E)=23.404 E(BOND)=1590.538 E(ANGL)=1130.403 | | E(DIHE)=2874.805 E(IMPR)=240.045 E(VDW )=1187.541 E(ELEC)=-24154.298 | | E(HARM)=0.000 E(CDIH)=7.942 E(NCS )=0.000 E(NOE )=87.009 | | 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 776763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13925.781 E(kin)=3547.638 temperature=201.450 | | Etotal =-17473.420 grad(E)=22.305 E(BOND)=1484.735 E(ANGL)=1015.242 | | E(DIHE)=2865.808 E(IMPR)=224.526 E(VDW )=1208.615 E(ELEC)=-24359.006 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=76.075 | | 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)=-13778.809 E(kin)=3573.935 temperature=202.944 | | Etotal =-17352.745 grad(E)=22.517 E(BOND)=1517.017 E(ANGL)=1035.142 | | E(DIHE)=2865.913 E(IMPR)=227.135 E(VDW )=1162.865 E(ELEC)=-24251.523 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=83.169 | | 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)=130.379 E(kin)=34.491 temperature=1.959 | | Etotal =104.673 grad(E)=0.228 E(BOND)=21.502 E(ANGL)=31.276 | | E(DIHE)=4.221 E(IMPR)=9.076 E(VDW )=33.064 E(ELEC)=81.792 | | E(HARM)=0.000 E(CDIH)=1.992 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 | ------------------------------------------------------------------------------- NBONDS: found 776954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14110.193 E(kin)=3527.144 temperature=200.287 | | Etotal =-17637.337 grad(E)=21.975 E(BOND)=1513.869 E(ANGL)=1009.377 | | E(DIHE)=2866.213 E(IMPR)=216.572 E(VDW )=1228.393 E(ELEC)=-24558.346 | | E(HARM)=0.000 E(CDIH)=13.938 E(NCS )=0.000 E(NOE )=72.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14025.521 E(kin)=3544.031 temperature=201.245 | | Etotal =-17569.551 grad(E)=22.147 E(BOND)=1504.828 E(ANGL)=1009.279 | | E(DIHE)=2864.694 E(IMPR)=217.507 E(VDW )=1247.014 E(ELEC)=-24503.342 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=82.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.137 E(kin)=20.409 temperature=1.159 | | Etotal =53.172 grad(E)=0.148 E(BOND)=17.806 E(ANGL)=15.869 | | E(DIHE)=4.162 E(IMPR)=6.883 E(VDW )=33.001 E(ELEC)=67.340 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13902.165 E(kin)=3558.983 temperature=202.095 | | Etotal =-17461.148 grad(E)=22.332 E(BOND)=1510.923 E(ANGL)=1022.211 | | E(DIHE)=2865.303 E(IMPR)=222.321 E(VDW )=1204.939 E(ELEC)=-24377.432 | | E(HARM)=0.000 E(CDIH)=7.843 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.517 E(kin)=32.041 temperature=1.819 | | Etotal =136.540 grad(E)=0.267 E(BOND)=20.660 E(ANGL)=27.968 | | E(DIHE)=4.235 E(IMPR)=9.384 E(VDW )=53.492 E(ELEC)=146.511 | | E(HARM)=0.000 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14144.360 E(kin)=3563.449 temperature=202.348 | | Etotal =-17707.809 grad(E)=21.888 E(BOND)=1499.429 E(ANGL)=976.651 | | E(DIHE)=2855.107 E(IMPR)=225.334 E(VDW )=1254.319 E(ELEC)=-24617.526 | | E(HARM)=0.000 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=88.548 | | 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)=-14124.709 E(kin)=3527.420 temperature=200.302 | | Etotal =-17652.129 grad(E)=21.989 E(BOND)=1496.214 E(ANGL)=999.563 | | E(DIHE)=2858.347 E(IMPR)=217.676 E(VDW )=1263.563 E(ELEC)=-24579.413 | | E(HARM)=0.000 E(CDIH)=9.721 E(NCS )=0.000 E(NOE )=82.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.157 E(kin)=23.950 temperature=1.360 | | Etotal =26.612 grad(E)=0.132 E(BOND)=15.907 E(ANGL)=15.237 | | E(DIHE)=4.716 E(IMPR)=5.913 E(VDW )=31.475 E(ELEC)=27.430 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=7.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13976.346 E(kin)=3548.462 temperature=201.497 | | Etotal =-17524.808 grad(E)=22.218 E(BOND)=1506.020 E(ANGL)=1014.661 | | E(DIHE)=2862.984 E(IMPR)=220.773 E(VDW )=1224.480 E(ELEC)=-24444.759 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=82.563 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.779 E(kin)=33.121 temperature=1.881 | | Etotal =144.118 grad(E)=0.282 E(BOND)=20.420 E(ANGL)=26.699 | | E(DIHE)=5.489 E(IMPR)=8.669 E(VDW )=54.786 E(ELEC)=153.710 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=6.158 | | 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 778384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14187.903 E(kin)=3530.680 temperature=200.487 | | Etotal =-17718.583 grad(E)=21.777 E(BOND)=1493.038 E(ANGL)=980.978 | | E(DIHE)=2850.673 E(IMPR)=211.529 E(VDW )=1290.591 E(ELEC)=-24644.424 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=90.781 | | 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)=-14173.577 E(kin)=3525.974 temperature=200.220 | | Etotal =-17699.550 grad(E)=21.952 E(BOND)=1491.683 E(ANGL)=993.406 | | E(DIHE)=2851.207 E(IMPR)=220.763 E(VDW )=1283.604 E(ELEC)=-24636.705 | | E(HARM)=0.000 E(CDIH)=8.372 E(NCS )=0.000 E(NOE )=88.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.735 E(kin)=16.682 temperature=0.947 | | Etotal =21.811 grad(E)=0.108 E(BOND)=19.608 E(ANGL)=9.744 | | E(DIHE)=7.754 E(IMPR)=9.150 E(VDW )=19.120 E(ELEC)=24.229 | | E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=3.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14025.654 E(kin)=3542.840 temperature=201.178 | | Etotal =-17568.494 grad(E)=22.151 E(BOND)=1502.436 E(ANGL)=1009.347 | | E(DIHE)=2860.040 E(IMPR)=220.770 E(VDW )=1239.261 E(ELEC)=-24492.746 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=83.952 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.004 E(kin)=31.419 temperature=1.784 | | Etotal =146.362 grad(E)=0.275 E(BOND)=21.152 E(ANGL)=25.359 | | E(DIHE)=7.977 E(IMPR)=8.792 E(VDW )=54.754 E(ELEC)=157.401 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=6.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.02220 -0.01105 0.01315 ang. mom. [amu A/ps] :-100587.64833 165986.52015 89958.26612 kin. ener. [Kcal/mol] : 0.27821 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14611.572 E(kin)=3089.790 temperature=175.452 | | Etotal =-17701.362 grad(E)=21.827 E(BOND)=1470.721 E(ANGL)=1012.457 | | E(DIHE)=2850.673 E(IMPR)=219.588 E(VDW )=1290.591 E(ELEC)=-24644.424 | | E(HARM)=0.000 E(CDIH)=8.251 E(NCS )=0.000 E(NOE )=90.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779814 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15079.972 E(kin)=3090.586 temperature=175.497 | | Etotal =-18170.557 grad(E)=20.946 E(BOND)=1411.362 E(ANGL)=915.242 | | E(DIHE)=2862.639 E(IMPR)=189.108 E(VDW )=1266.715 E(ELEC)=-24912.751 | | E(HARM)=0.000 E(CDIH)=7.623 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14898.872 E(kin)=3139.137 temperature=178.254 | | Etotal =-18038.009 grad(E)=21.192 E(BOND)=1424.584 E(ANGL)=928.885 | | E(DIHE)=2856.976 E(IMPR)=199.879 E(VDW )=1233.388 E(ELEC)=-24774.171 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=84.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.758 E(kin)=32.434 temperature=1.842 | | Etotal =120.986 grad(E)=0.269 E(BOND)=21.415 E(ANGL)=32.816 | | E(DIHE)=6.339 E(IMPR)=5.961 E(VDW )=23.002 E(ELEC)=76.876 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15165.665 E(kin)=3098.095 temperature=175.923 | | Etotal =-18263.760 grad(E)=20.926 E(BOND)=1429.157 E(ANGL)=893.602 | | E(DIHE)=2855.244 E(IMPR)=196.701 E(VDW )=1375.178 E(ELEC)=-25102.787 | | E(HARM)=0.000 E(CDIH)=8.111 E(NCS )=0.000 E(NOE )=81.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15122.356 E(kin)=3092.686 temperature=175.616 | | Etotal =-18215.043 grad(E)=20.841 E(BOND)=1408.728 E(ANGL)=905.118 | | E(DIHE)=2856.004 E(IMPR)=197.140 E(VDW )=1328.724 E(ELEC)=-25002.662 | | E(HARM)=0.000 E(CDIH)=8.069 E(NCS )=0.000 E(NOE )=83.835 | | 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)=20.427 E(kin)=14.942 temperature=0.848 | | Etotal =25.475 grad(E)=0.095 E(BOND)=17.039 E(ANGL)=11.861 | | E(DIHE)=4.375 E(IMPR)=6.465 E(VDW )=31.443 E(ELEC)=53.905 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=4.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15010.614 E(kin)=3115.912 temperature=176.935 | | Etotal =-18126.526 grad(E)=21.017 E(BOND)=1416.656 E(ANGL)=917.001 | | E(DIHE)=2856.490 E(IMPR)=198.510 E(VDW )=1281.056 E(ELEC)=-24888.417 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=84.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.750 E(kin)=34.308 temperature=1.948 | | Etotal =124.413 grad(E)=0.267 E(BOND)=20.912 E(ANGL)=27.386 | | E(DIHE)=5.468 E(IMPR)=6.367 E(VDW )=55.056 E(ELEC)=132.136 | | E(HARM)=0.000 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=4.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15231.244 E(kin)=3099.334 temperature=175.994 | | Etotal =-18330.577 grad(E)=20.770 E(BOND)=1380.050 E(ANGL)=882.748 | | E(DIHE)=2857.059 E(IMPR)=193.807 E(VDW )=1415.686 E(ELEC)=-25145.031 | | E(HARM)=0.000 E(CDIH)=12.100 E(NCS )=0.000 E(NOE )=73.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15196.915 E(kin)=3090.162 temperature=175.473 | | Etotal =-18287.078 grad(E)=20.726 E(BOND)=1397.053 E(ANGL)=903.336 | | E(DIHE)=2860.982 E(IMPR)=191.007 E(VDW )=1373.445 E(ELEC)=-25104.039 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=83.208 | | 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)=11.654 E(kin)=17.983 temperature=1.021 | | Etotal =22.728 grad(E)=0.128 E(BOND)=11.134 E(ANGL)=17.336 | | E(DIHE)=4.380 E(IMPR)=4.943 E(VDW )=30.555 E(ELEC)=31.077 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=5.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15072.715 E(kin)=3107.329 temperature=176.448 | | Etotal =-18180.043 grad(E)=20.920 E(BOND)=1410.122 E(ANGL)=912.446 | | E(DIHE)=2857.987 E(IMPR)=196.009 E(VDW )=1311.852 E(ELEC)=-24960.291 | | E(HARM)=0.000 E(CDIH)=7.936 E(NCS )=0.000 E(NOE )=83.895 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.021 E(kin)=32.247 temperature=1.831 | | Etotal =127.355 grad(E)=0.268 E(BOND)=20.452 E(ANGL)=25.331 | | E(DIHE)=5.551 E(IMPR)=6.905 E(VDW )=65.029 E(ELEC)=149.310 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=4.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15244.572 E(kin)=3105.473 temperature=176.342 | | Etotal =-18350.045 grad(E)=20.387 E(BOND)=1364.036 E(ANGL)=899.172 | | E(DIHE)=2861.266 E(IMPR)=188.275 E(VDW )=1344.181 E(ELEC)=-25093.487 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=81.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15238.154 E(kin)=3082.934 temperature=175.062 | | Etotal =-18321.087 grad(E)=20.668 E(BOND)=1387.944 E(ANGL)=891.073 | | E(DIHE)=2864.091 E(IMPR)=185.848 E(VDW )=1340.446 E(ELEC)=-25078.387 | | E(HARM)=0.000 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=80.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.804 E(kin)=15.544 temperature=0.883 | | Etotal =16.251 grad(E)=0.151 E(BOND)=14.504 E(ANGL)=12.241 | | E(DIHE)=4.140 E(IMPR)=6.867 E(VDW )=32.506 E(ELEC)=35.601 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15114.074 E(kin)=3101.230 temperature=176.101 | | Etotal =-18215.304 grad(E)=20.857 E(BOND)=1404.577 E(ANGL)=907.103 | | E(DIHE)=2859.513 E(IMPR)=193.469 E(VDW )=1319.001 E(ELEC)=-24989.815 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=82.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.910 E(kin)=30.852 temperature=1.752 | | Etotal =126.335 grad(E)=0.267 E(BOND)=21.413 E(ANGL)=24.584 | | E(DIHE)=5.863 E(IMPR)=8.179 E(VDW )=59.909 E(ELEC)=140.186 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=4.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.03503 -0.01190 -0.02291 ang. mom. [amu A/ps] : -20883.27002-149032.20823 -12944.27712 kin. ener. [Kcal/mol] : 0.66864 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15625.540 E(kin)=2695.889 temperature=153.084 | | Etotal =-18321.429 grad(E)=20.534 E(BOND)=1353.611 E(ANGL)=930.369 | | E(DIHE)=2861.266 E(IMPR)=196.120 E(VDW )=1344.181 E(ELEC)=-25093.487 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=81.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16112.806 E(kin)=2686.056 temperature=152.526 | | Etotal =-18798.861 grad(E)=19.538 E(BOND)=1301.926 E(ANGL)=800.016 | | E(DIHE)=2867.292 E(IMPR)=171.751 E(VDW )=1495.034 E(ELEC)=-25524.076 | | E(HARM)=0.000 E(CDIH)=10.972 E(NCS )=0.000 E(NOE )=78.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15922.036 E(kin)=2701.182 temperature=153.385 | | Etotal =-18623.219 grad(E)=19.829 E(BOND)=1338.057 E(ANGL)=834.739 | | E(DIHE)=2870.820 E(IMPR)=182.967 E(VDW )=1385.559 E(ELEC)=-25323.030 | | E(HARM)=0.000 E(CDIH)=7.551 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.537 E(kin)=28.339 temperature=1.609 | | Etotal =127.398 grad(E)=0.284 E(BOND)=17.286 E(ANGL)=29.261 | | E(DIHE)=4.118 E(IMPR)=8.071 E(VDW )=51.771 E(ELEC)=130.786 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=3.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16245.954 E(kin)=2630.861 temperature=149.392 | | Etotal =-18876.815 grad(E)=19.379 E(BOND)=1309.586 E(ANGL)=800.661 | | E(DIHE)=2854.648 E(IMPR)=182.885 E(VDW )=1459.081 E(ELEC)=-25566.124 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=76.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16184.640 E(kin)=2656.607 temperature=150.854 | | Etotal =-18841.247 grad(E)=19.360 E(BOND)=1309.508 E(ANGL)=801.586 | | E(DIHE)=2864.225 E(IMPR)=178.601 E(VDW )=1459.828 E(ELEC)=-25546.616 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=83.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.592 E(kin)=16.067 temperature=0.912 | | Etotal =42.213 grad(E)=0.135 E(BOND)=16.781 E(ANGL)=16.305 | | E(DIHE)=3.966 E(IMPR)=6.524 E(VDW )=26.950 E(ELEC)=18.407 | | E(HARM)=0.000 E(CDIH)=2.343 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 100 steps ----------------------------- | E(kin)+E(total)=-16053.338 E(kin)=2678.895 temperature=152.119 | | Etotal =-18732.233 grad(E)=19.595 E(BOND)=1323.783 E(ANGL)=818.162 | | E(DIHE)=2867.522 E(IMPR)=180.784 E(VDW )=1422.694 E(ELEC)=-25434.823 | | E(HARM)=0.000 E(CDIH)=7.948 E(NCS )=0.000 E(NOE )=81.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.140 E(kin)=32.052 temperature=1.820 | | Etotal =144.534 grad(E)=0.323 E(BOND)=22.225 E(ANGL)=28.910 | | E(DIHE)=5.217 E(IMPR)=7.656 E(VDW )=55.518 E(ELEC)=145.669 | | E(HARM)=0.000 E(CDIH)=2.120 E(NCS )=0.000 E(NOE )=5.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16247.582 E(kin)=2637.968 temperature=149.795 | | Etotal =-18885.550 grad(E)=19.340 E(BOND)=1295.980 E(ANGL)=782.944 | | E(DIHE)=2856.928 E(IMPR)=190.127 E(VDW )=1497.929 E(ELEC)=-25606.521 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=92.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16244.792 E(kin)=2641.914 temperature=150.019 | | Etotal =-18886.706 grad(E)=19.249 E(BOND)=1306.709 E(ANGL)=796.914 | | E(DIHE)=2857.008 E(IMPR)=182.239 E(VDW )=1477.725 E(ELEC)=-25599.061 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=84.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.248 E(kin)=15.519 temperature=0.881 | | Etotal =18.499 grad(E)=0.108 E(BOND)=15.677 E(ANGL)=9.282 | | E(DIHE)=7.603 E(IMPR)=4.255 E(VDW )=9.739 E(ELEC)=17.255 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=5.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16117.156 E(kin)=2666.568 temperature=151.419 | | Etotal =-18783.724 grad(E)=19.480 E(BOND)=1318.091 E(ANGL)=811.080 | | E(DIHE)=2864.018 E(IMPR)=181.269 E(VDW )=1441.037 E(ELEC)=-25489.569 | | E(HARM)=0.000 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=82.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.813 E(kin)=32.697 temperature=1.857 | | Etotal =139.081 grad(E)=0.316 E(BOND)=21.818 E(ANGL)=26.197 | | E(DIHE)=7.873 E(IMPR)=6.752 E(VDW )=52.530 E(ELEC)=142.267 | | E(HARM)=0.000 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=5.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16218.285 E(kin)=2638.759 temperature=149.840 | | Etotal =-18857.044 grad(E)=19.234 E(BOND)=1316.024 E(ANGL)=833.307 | | E(DIHE)=2853.558 E(IMPR)=169.345 E(VDW )=1468.665 E(ELEC)=-25580.238 | | E(HARM)=0.000 E(CDIH)=8.733 E(NCS )=0.000 E(NOE )=73.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16237.137 E(kin)=2637.892 temperature=149.791 | | Etotal =-18875.029 grad(E)=19.254 E(BOND)=1303.725 E(ANGL)=801.329 | | E(DIHE)=2857.818 E(IMPR)=172.557 E(VDW )=1487.481 E(ELEC)=-25586.565 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=82.223 | | 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)=13.990 E(kin)=12.363 temperature=0.702 | | Etotal =18.807 grad(E)=0.098 E(BOND)=12.028 E(ANGL)=15.281 | | E(DIHE)=4.064 E(IMPR)=6.125 E(VDW )=17.340 E(ELEC)=22.245 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=4.083 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16147.151 E(kin)=2659.399 temperature=151.012 | | Etotal =-18806.550 grad(E)=19.423 E(BOND)=1314.500 E(ANGL)=808.642 | | E(DIHE)=2862.468 E(IMPR)=179.091 E(VDW )=1452.648 E(ELEC)=-25513.818 | | E(HARM)=0.000 E(CDIH)=7.355 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.867 E(kin)=31.531 temperature=1.790 | | Etotal =127.119 grad(E)=0.295 E(BOND)=20.782 E(ANGL)=24.308 | | E(DIHE)=7.604 E(IMPR)=7.603 E(VDW )=50.489 E(ELEC)=130.643 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.03667 -0.01470 0.01310 ang. mom. [amu A/ps] :-167972.73932 70384.43395-172788.26713 kin. ener. [Kcal/mol] : 0.61144 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16628.516 E(kin)=2194.265 temperature=124.600 | | Etotal =-18822.781 grad(E)=19.423 E(BOND)=1316.024 E(ANGL)=862.538 | | E(DIHE)=2853.558 E(IMPR)=174.376 E(VDW )=1468.665 E(ELEC)=-25580.238 | | E(HARM)=0.000 E(CDIH)=8.733 E(NCS )=0.000 E(NOE )=73.563 | | 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 793582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17117.413 E(kin)=2231.190 temperature=126.697 | | Etotal =-19348.603 grad(E)=18.002 E(BOND)=1232.303 E(ANGL)=704.680 | | E(DIHE)=2864.394 E(IMPR)=163.316 E(VDW )=1477.871 E(ELEC)=-25886.753 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=89.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16935.925 E(kin)=2261.415 temperature=128.413 | | Etotal =-19197.340 grad(E)=18.297 E(BOND)=1233.241 E(ANGL)=737.646 | | E(DIHE)=2862.806 E(IMPR)=164.357 E(VDW )=1445.265 E(ELEC)=-25728.132 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=80.895 | | 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)=153.700 E(kin)=34.569 temperature=1.963 | | Etotal =128.657 grad(E)=0.333 E(BOND)=22.826 E(ANGL)=29.514 | | E(DIHE)=2.981 E(IMPR)=4.960 E(VDW )=23.414 E(ELEC)=93.671 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17201.776 E(kin)=2184.217 temperature=124.029 | | Etotal =-19385.993 grad(E)=17.771 E(BOND)=1203.399 E(ANGL)=724.830 | | E(DIHE)=2855.053 E(IMPR)=158.625 E(VDW )=1602.359 E(ELEC)=-26012.098 | | E(HARM)=0.000 E(CDIH)=8.008 E(NCS )=0.000 E(NOE )=73.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17173.865 E(kin)=2210.218 temperature=125.506 | | Etotal =-19384.083 grad(E)=17.835 E(BOND)=1213.549 E(ANGL)=708.170 | | E(DIHE)=2856.503 E(IMPR)=163.519 E(VDW )=1532.330 E(ELEC)=-25947.561 | | E(HARM)=0.000 E(CDIH)=7.318 E(NCS )=0.000 E(NOE )=82.089 | | 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)=21.133 E(kin)=15.373 temperature=0.873 | | Etotal =19.399 grad(E)=0.093 E(BOND)=15.814 E(ANGL)=12.240 | | E(DIHE)=2.864 E(IMPR)=7.198 E(VDW )=29.362 E(ELEC)=43.518 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=5.382 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17054.895 E(kin)=2235.816 temperature=126.959 | | Etotal =-19290.711 grad(E)=18.066 E(BOND)=1223.395 E(ANGL)=722.908 | | E(DIHE)=2859.654 E(IMPR)=163.938 E(VDW )=1488.798 E(ELEC)=-25837.847 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=81.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.830 E(kin)=37.026 temperature=2.103 | | Etotal =131.083 grad(E)=0.336 E(BOND)=21.966 E(ANGL)=26.975 | | E(DIHE)=4.299 E(IMPR)=6.195 E(VDW )=50.993 E(ELEC)=131.800 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=5.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17230.018 E(kin)=2219.479 temperature=126.032 | | Etotal =-19449.497 grad(E)=17.711 E(BOND)=1202.590 E(ANGL)=692.584 | | E(DIHE)=2870.823 E(IMPR)=136.029 E(VDW )=1579.449 E(ELEC)=-26021.867 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=82.956 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17225.067 E(kin)=2205.853 temperature=125.258 | | Etotal =-19430.920 grad(E)=17.723 E(BOND)=1208.721 E(ANGL)=699.252 | | E(DIHE)=2860.968 E(IMPR)=153.878 E(VDW )=1594.818 E(ELEC)=-26035.134 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=79.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.970 E(kin)=13.268 temperature=0.753 | | Etotal =20.172 grad(E)=0.095 E(BOND)=11.398 E(ANGL)=10.707 | | E(DIHE)=5.188 E(IMPR)=6.668 E(VDW )=24.482 E(ELEC)=19.625 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17111.619 E(kin)=2225.828 temperature=126.392 | | Etotal =-19337.448 grad(E)=17.952 E(BOND)=1218.504 E(ANGL)=715.023 | | E(DIHE)=2860.092 E(IMPR)=160.585 E(VDW )=1524.138 E(ELEC)=-25903.609 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=80.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.966 E(kin)=34.237 temperature=1.944 | | Etotal =126.330 grad(E)=0.323 E(BOND)=20.318 E(ANGL)=25.449 | | E(DIHE)=4.656 E(IMPR)=7.931 E(VDW )=66.567 E(ELEC)=142.684 | | E(HARM)=0.000 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=5.058 | | 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 797097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17190.527 E(kin)=2217.852 temperature=125.939 | | Etotal =-19408.379 grad(E)=17.692 E(BOND)=1205.543 E(ANGL)=717.637 | | E(DIHE)=2852.862 E(IMPR)=162.124 E(VDW )=1541.310 E(ELEC)=-25972.239 | | E(HARM)=0.000 E(CDIH)=5.349 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17203.207 E(kin)=2196.430 temperature=124.723 | | Etotal =-19399.637 grad(E)=17.771 E(BOND)=1215.415 E(ANGL)=703.467 | | E(DIHE)=2865.895 E(IMPR)=154.223 E(VDW )=1581.485 E(ELEC)=-26006.517 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=79.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.058 E(kin)=15.571 temperature=0.884 | | Etotal =25.268 grad(E)=0.088 E(BOND)=9.003 E(ANGL)=10.777 | | E(DIHE)=5.549 E(IMPR)=7.656 E(VDW )=24.901 E(ELEC)=37.611 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=3.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17134.516 E(kin)=2218.479 temperature=125.975 | | Etotal =-19352.995 grad(E)=17.907 E(BOND)=1217.732 E(ANGL)=712.134 | | E(DIHE)=2861.543 E(IMPR)=158.994 E(VDW )=1538.475 E(ELEC)=-25929.336 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=80.671 | | 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 200 steps ----------------------- | E(kin)+E(total)=140.458 E(kin)=33.193 temperature=1.885 | | Etotal =113.377 grad(E)=0.294 E(BOND)=18.212 E(ANGL)=23.234 | | E(DIHE)=5.502 E(IMPR)=8.331 E(VDW )=63.992 E(ELEC)=132.696 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=4.774 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.04958 -0.02309 -0.00876 ang. mom. [amu A/ps] : 38668.46707 52794.78586 38068.49486 kin. ener. [Kcal/mol] : 1.08322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17642.794 E(kin)=1743.235 temperature=98.988 | | Etotal =-19386.029 grad(E)=17.811 E(BOND)=1205.543 E(ANGL)=739.987 | | E(DIHE)=2852.862 E(IMPR)=162.124 E(VDW )=1541.310 E(ELEC)=-25972.239 | | E(HARM)=0.000 E(CDIH)=5.349 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 | ------------------------------------------------------------------------------- NBONDS: found 798071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18118.409 E(kin)=1780.798 temperature=101.121 | | Etotal =-19899.207 grad(E)=16.253 E(BOND)=1113.165 E(ANGL)=606.681 | | E(DIHE)=2873.184 E(IMPR)=128.012 E(VDW )=1622.441 E(ELEC)=-26327.685 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=78.146 | | 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)=-17921.123 E(kin)=1819.849 temperature=103.339 | | Etotal =-19740.972 grad(E)=16.530 E(BOND)=1136.311 E(ANGL)=628.421 | | E(DIHE)=2865.371 E(IMPR)=143.490 E(VDW )=1563.749 E(ELEC)=-26164.380 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=80.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.753 E(kin)=28.001 temperature=1.590 | | Etotal =134.877 grad(E)=0.387 E(BOND)=24.552 E(ANGL)=28.278 | | E(DIHE)=4.820 E(IMPR)=11.008 E(VDW )=34.580 E(ELEC)=115.779 | | E(HARM)=0.000 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18170.914 E(kin)=1778.664 temperature=101.000 | | Etotal =-19949.579 grad(E)=16.001 E(BOND)=1124.127 E(ANGL)=589.792 | | E(DIHE)=2847.208 E(IMPR)=144.463 E(VDW )=1659.192 E(ELEC)=-26395.491 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=76.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18159.189 E(kin)=1766.935 temperature=100.334 | | Etotal =-19926.123 grad(E)=16.015 E(BOND)=1110.260 E(ANGL)=603.045 | | E(DIHE)=2859.589 E(IMPR)=136.252 E(VDW )=1656.647 E(ELEC)=-26379.048 | | E(HARM)=0.000 E(CDIH)=6.328 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.325 E(kin)=12.825 temperature=0.728 | | Etotal =14.798 grad(E)=0.160 E(BOND)=15.197 E(ANGL)=12.063 | | E(DIHE)=7.185 E(IMPR)=4.454 E(VDW )=18.471 E(ELEC)=24.303 | | E(HARM)=0.000 E(CDIH)=0.867 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 100 steps ----------------------------- | E(kin)+E(total)=-18040.156 E(kin)=1793.392 temperature=101.837 | | Etotal =-19833.548 grad(E)=16.272 E(BOND)=1123.285 E(ANGL)=615.733 | | E(DIHE)=2862.480 E(IMPR)=139.871 E(VDW )=1610.198 E(ELEC)=-26271.714 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=80.620 | | 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 100 steps ----------------------- | E(kin)+E(total)=160.065 E(kin)=34.267 temperature=1.946 | | Etotal =133.325 grad(E)=0.392 E(BOND)=24.218 E(ANGL)=25.170 | | E(DIHE)=6.767 E(IMPR)=9.143 E(VDW )=54.092 E(ELEC)=136.082 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=3.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18174.605 E(kin)=1770.296 temperature=100.525 | | Etotal =-19944.900 grad(E)=15.862 E(BOND)=1126.152 E(ANGL)=605.081 | | E(DIHE)=2856.505 E(IMPR)=134.612 E(VDW )=1525.719 E(ELEC)=-26288.933 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=89.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18183.500 E(kin)=1761.232 temperature=100.010 | | Etotal =-19944.732 grad(E)=15.956 E(BOND)=1107.928 E(ANGL)=605.719 | | E(DIHE)=2852.585 E(IMPR)=139.186 E(VDW )=1574.379 E(ELEC)=-26313.614 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=81.902 | | 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)=10.767 E(kin)=12.912 temperature=0.733 | | Etotal =15.644 grad(E)=0.086 E(BOND)=16.068 E(ANGL)=11.262 | | E(DIHE)=1.955 E(IMPR)=5.251 E(VDW )=35.798 E(ELEC)=43.740 | | E(HARM)=0.000 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=3.694 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18087.937 E(kin)=1782.672 temperature=101.228 | | Etotal =-19870.609 grad(E)=16.167 E(BOND)=1118.166 E(ANGL)=612.395 | | E(DIHE)=2859.182 E(IMPR)=139.643 E(VDW )=1598.259 E(ELEC)=-26285.681 | | E(HARM)=0.000 E(CDIH)=6.380 E(NCS )=0.000 E(NOE )=81.047 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.259 E(kin)=32.684 temperature=1.856 | | Etotal =121.157 grad(E)=0.357 E(BOND)=23.011 E(ANGL)=22.066 | | E(DIHE)=7.318 E(IMPR)=8.064 E(VDW )=51.604 E(ELEC)=115.643 | | E(HARM)=0.000 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=3.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18177.707 E(kin)=1765.077 temperature=100.229 | | Etotal =-19942.784 grad(E)=15.978 E(BOND)=1121.490 E(ANGL)=619.754 | | E(DIHE)=2860.733 E(IMPR)=132.933 E(VDW )=1615.376 E(ELEC)=-26380.078 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=79.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18183.340 E(kin)=1761.394 temperature=100.020 | | Etotal =-19944.734 grad(E)=15.961 E(BOND)=1104.901 E(ANGL)=609.063 | | E(DIHE)=2859.107 E(IMPR)=135.766 E(VDW )=1571.550 E(ELEC)=-26312.941 | | E(HARM)=0.000 E(CDIH)=6.718 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.413 E(kin)=10.701 temperature=0.608 | | Etotal =12.790 grad(E)=0.103 E(BOND)=16.719 E(ANGL)=10.590 | | E(DIHE)=2.886 E(IMPR)=3.216 E(VDW )=22.578 E(ELEC)=29.526 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=6.173 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18111.788 E(kin)=1777.352 temperature=100.926 | | Etotal =-19889.140 grad(E)=16.115 E(BOND)=1114.850 E(ANGL)=611.562 | | E(DIHE)=2859.163 E(IMPR)=138.674 E(VDW )=1591.581 E(ELEC)=-26292.496 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=81.061 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.120 E(kin)=30.244 temperature=1.717 | | Etotal =109.911 grad(E)=0.326 E(BOND)=22.361 E(ANGL)=19.882 | | E(DIHE)=6.500 E(IMPR)=7.360 E(VDW )=47.523 E(ELEC)=101.918 | | E(HARM)=0.000 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=4.282 | | 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] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : -0.01997 0.00370 0.00082 ang. mom. [amu A/ps] : 25101.53698 3621.25125-127760.09994 kin. ener. [Kcal/mol] : 0.14583 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18607.296 E(kin)=1335.488 temperature=75.835 | | Etotal =-19942.784 grad(E)=15.978 E(BOND)=1121.490 E(ANGL)=619.754 | | E(DIHE)=2860.733 E(IMPR)=132.933 E(VDW )=1615.376 E(ELEC)=-26380.078 | | E(HARM)=0.000 E(CDIH)=7.568 E(NCS )=0.000 E(NOE )=79.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19079.199 E(kin)=1336.607 temperature=75.898 | | Etotal =-20415.806 grad(E)=13.968 E(BOND)=1025.013 E(ANGL)=530.652 | | E(DIHE)=2851.414 E(IMPR)=121.604 E(VDW )=1627.543 E(ELEC)=-26660.366 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=83.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18912.669 E(kin)=1377.991 temperature=78.248 | | Etotal =-20290.661 grad(E)=14.310 E(BOND)=1020.451 E(ANGL)=530.121 | | E(DIHE)=2850.441 E(IMPR)=120.318 E(VDW )=1596.702 E(ELEC)=-26494.821 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=80.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.544 E(kin)=35.606 temperature=2.022 | | Etotal =113.954 grad(E)=0.467 E(BOND)=26.149 E(ANGL)=22.797 | | E(DIHE)=3.343 E(IMPR)=5.385 E(VDW )=12.764 E(ELEC)=92.547 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19168.984 E(kin)=1333.714 temperature=75.734 | | Etotal =-20502.698 grad(E)=13.450 E(BOND)=1012.360 E(ANGL)=497.197 | | E(DIHE)=2848.528 E(IMPR)=119.031 E(VDW )=1737.809 E(ELEC)=-26799.177 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=76.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19121.036 E(kin)=1331.366 temperature=75.601 | | Etotal =-20452.401 grad(E)=13.794 E(BOND)=1002.289 E(ANGL)=509.949 | | E(DIHE)=2853.961 E(IMPR)=118.667 E(VDW )=1701.483 E(ELEC)=-26722.629 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=78.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.932 E(kin)=17.277 temperature=0.981 | | Etotal =36.274 grad(E)=0.247 E(BOND)=26.960 E(ANGL)=14.170 | | E(DIHE)=2.492 E(IMPR)=4.678 E(VDW )=27.037 E(ELEC)=60.905 | | E(HARM)=0.000 E(CDIH)=0.986 E(NCS )=0.000 E(NOE )=3.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19016.853 E(kin)=1354.679 temperature=76.925 | | Etotal =-20371.531 grad(E)=14.052 E(BOND)=1011.370 E(ANGL)=520.035 | | E(DIHE)=2852.201 E(IMPR)=119.492 E(VDW )=1649.092 E(ELEC)=-26608.725 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=79.357 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.116 E(kin)=36.423 temperature=2.068 | | Etotal =117.007 grad(E)=0.454 E(BOND)=28.067 E(ANGL)=21.493 | | E(DIHE)=3.434 E(IMPR)=5.111 E(VDW )=56.495 E(ELEC)=138.244 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19196.837 E(kin)=1334.709 temperature=75.791 | | Etotal =-20531.546 grad(E)=13.433 E(BOND)=971.830 E(ANGL)=493.705 | | E(DIHE)=2863.258 E(IMPR)=106.785 E(VDW )=1715.164 E(ELEC)=-26758.648 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=71.526 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19174.201 E(kin)=1324.199 temperature=75.194 | | Etotal =-20498.401 grad(E)=13.659 E(BOND)=994.803 E(ANGL)=503.272 | | E(DIHE)=2857.011 E(IMPR)=112.954 E(VDW )=1734.593 E(ELEC)=-26783.468 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=76.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.976 E(kin)=11.192 temperature=0.636 | | Etotal =17.626 grad(E)=0.133 E(BOND)=25.972 E(ANGL)=12.857 | | E(DIHE)=3.307 E(IMPR)=3.596 E(VDW )=6.746 E(ELEC)=29.242 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=2.720 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19069.302 E(kin)=1344.519 temperature=76.348 | | Etotal =-20413.821 grad(E)=13.921 E(BOND)=1005.848 E(ANGL)=514.447 | | E(DIHE)=2853.804 E(IMPR)=117.313 E(VDW )=1677.593 E(ELEC)=-26666.973 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=78.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.652 E(kin)=33.654 temperature=1.911 | | Etotal =113.171 grad(E)=0.422 E(BOND)=28.478 E(ANGL)=20.628 | | E(DIHE)=4.080 E(IMPR)=5.588 E(VDW )=61.380 E(ELEC)=140.753 | | E(HARM)=0.000 E(CDIH)=0.902 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 803718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19167.445 E(kin)=1314.794 temperature=74.660 | | Etotal =-20482.239 grad(E)=13.752 E(BOND)=984.732 E(ANGL)=502.901 | | E(DIHE)=2860.708 E(IMPR)=116.296 E(VDW )=1717.242 E(ELEC)=-26752.363 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=84.187 | | 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)=-19181.408 E(kin)=1317.095 temperature=74.790 | | Etotal =-20498.503 grad(E)=13.647 E(BOND)=996.712 E(ANGL)=498.623 | | E(DIHE)=2862.116 E(IMPR)=112.267 E(VDW )=1704.550 E(ELEC)=-26755.838 | | E(HARM)=0.000 E(CDIH)=4.729 E(NCS )=0.000 E(NOE )=78.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.967 E(kin)=8.905 temperature=0.506 | | Etotal =11.112 grad(E)=0.109 E(BOND)=25.719 E(ANGL)=10.322 | | E(DIHE)=2.837 E(IMPR)=4.185 E(VDW )=6.779 E(ELEC)=28.032 | | E(HARM)=0.000 E(CDIH)=0.486 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19097.329 E(kin)=1337.663 temperature=75.958 | | Etotal =-20434.991 grad(E)=13.853 E(BOND)=1003.564 E(ANGL)=510.491 | | E(DIHE)=2855.882 E(IMPR)=116.051 E(VDW )=1684.332 E(ELEC)=-26689.189 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=78.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.185 E(kin)=31.785 temperature=1.805 | | Etotal =104.791 grad(E)=0.388 E(BOND)=28.094 E(ANGL)=19.817 | | E(DIHE)=5.239 E(IMPR)=5.707 E(VDW )=54.529 E(ELEC)=128.592 | | E(HARM)=0.000 E(CDIH)=0.897 E(NCS )=0.000 E(NOE )=3.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00029 0.00614 0.00967 ang. mom. [amu A/ps] :-133205.32208 154534.38920 -51267.01623 kin. ener. [Kcal/mol] : 0.04632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19600.468 E(kin)=881.771 temperature=50.071 | | Etotal =-20482.239 grad(E)=13.752 E(BOND)=984.732 E(ANGL)=502.901 | | E(DIHE)=2860.708 E(IMPR)=116.296 E(VDW )=1717.242 E(ELEC)=-26752.363 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=84.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 804712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20077.872 E(kin)=901.667 temperature=51.201 | | Etotal =-20979.539 grad(E)=11.211 E(BOND)=891.259 E(ANGL)=402.059 | | E(DIHE)=2853.145 E(IMPR)=89.004 E(VDW )=1722.780 E(ELEC)=-27016.554 | | E(HARM)=0.000 E(CDIH)=4.781 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19897.874 E(kin)=938.839 temperature=53.311 | | Etotal =-20836.714 grad(E)=11.737 E(BOND)=910.896 E(ANGL)=430.673 | | E(DIHE)=2856.023 E(IMPR)=97.098 E(VDW )=1702.629 E(ELEC)=-26915.987 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=77.828 | | 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)=146.428 E(kin)=31.441 temperature=1.785 | | Etotal =123.293 grad(E)=0.568 E(BOND)=27.058 E(ANGL)=24.328 | | E(DIHE)=5.066 E(IMPR)=6.836 E(VDW )=10.789 E(ELEC)=75.371 | | E(HARM)=0.000 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=2.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20129.364 E(kin)=876.410 temperature=49.766 | | Etotal =-21005.774 grad(E)=10.929 E(BOND)=903.709 E(ANGL)=412.639 | | E(DIHE)=2842.702 E(IMPR)=92.545 E(VDW )=1817.477 E(ELEC)=-27156.255 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=76.305 | | 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)=-20115.570 E(kin)=885.935 temperature=50.307 | | Etotal =-21001.504 grad(E)=11.084 E(BOND)=889.027 E(ANGL)=405.132 | | E(DIHE)=2849.658 E(IMPR)=92.276 E(VDW )=1773.901 E(ELEC)=-27092.941 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=76.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.942 E(kin)=11.602 temperature=0.659 | | Etotal =15.237 grad(E)=0.218 E(BOND)=17.686 E(ANGL)=10.747 | | E(DIHE)=3.292 E(IMPR)=2.973 E(VDW )=29.340 E(ELEC)=39.343 | | E(HARM)=0.000 E(CDIH)=0.594 E(NCS )=0.000 E(NOE )=0.622 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20006.722 E(kin)=912.387 temperature=51.809 | | Etotal =-20919.109 grad(E)=11.411 E(BOND)=899.962 E(ANGL)=417.903 | | E(DIHE)=2852.841 E(IMPR)=94.687 E(VDW )=1738.265 E(ELEC)=-27004.464 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=77.154 | | 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 100 steps ----------------------- | E(kin)+E(total)=150.599 E(kin)=35.515 temperature=2.017 | | Etotal =120.439 grad(E)=0.540 E(BOND)=25.338 E(ANGL)=22.732 | | E(DIHE)=5.327 E(IMPR)=5.796 E(VDW )=41.935 E(ELEC)=106.969 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=1.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20104.835 E(kin)=885.742 temperature=50.296 | | Etotal =-20990.577 grad(E)=11.035 E(BOND)=897.714 E(ANGL)=418.672 | | E(DIHE)=2846.579 E(IMPR)=102.795 E(VDW )=1716.712 E(ELEC)=-27057.811 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=80.235 | | 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)=-20110.792 E(kin)=877.854 temperature=49.848 | | Etotal =-20988.646 grad(E)=11.099 E(BOND)=889.731 E(ANGL)=408.971 | | E(DIHE)=2846.127 E(IMPR)=96.288 E(VDW )=1772.287 E(ELEC)=-27082.675 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=75.678 | | 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)=8.562 E(kin)=8.252 temperature=0.469 | | Etotal =10.119 grad(E)=0.117 E(BOND)=13.760 E(ANGL)=8.153 | | E(DIHE)=2.046 E(IMPR)=2.453 E(VDW )=31.122 E(ELEC)=35.099 | | E(HARM)=0.000 E(CDIH)=0.611 E(NCS )=0.000 E(NOE )=3.007 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20041.412 E(kin)=900.876 temperature=51.156 | | Etotal =-20942.288 grad(E)=11.307 E(BOND)=896.552 E(ANGL)=414.925 | | E(DIHE)=2850.603 E(IMPR)=95.221 E(VDW )=1749.606 E(ELEC)=-27030.534 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=76.662 | | 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)=132.481 E(kin)=33.594 temperature=1.908 | | Etotal =103.822 grad(E)=0.470 E(BOND)=22.680 E(ANGL)=19.606 | | E(DIHE)=5.507 E(IMPR)=4.997 E(VDW )=41.862 E(ELEC)=96.945 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=2.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20096.833 E(kin)=868.121 temperature=49.296 | | Etotal =-20964.954 grad(E)=11.244 E(BOND)=906.368 E(ANGL)=420.081 | | E(DIHE)=2850.260 E(IMPR)=95.729 E(VDW )=1724.806 E(ELEC)=-27046.151 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=78.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20106.543 E(kin)=879.277 temperature=49.929 | | Etotal =-20985.819 grad(E)=11.098 E(BOND)=889.055 E(ANGL)=412.086 | | E(DIHE)=2842.489 E(IMPR)=93.129 E(VDW )=1724.344 E(ELEC)=-27027.973 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=76.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.874 E(kin)=5.498 temperature=0.312 | | Etotal =7.021 grad(E)=0.069 E(BOND)=13.367 E(ANGL)=5.510 | | E(DIHE)=3.444 E(IMPR)=2.789 E(VDW )=9.427 E(ELEC)=17.864 | | E(HARM)=0.000 E(CDIH)=0.623 E(NCS )=0.000 E(NOE )=2.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20057.695 E(kin)=895.476 temperature=50.849 | | Etotal =-20953.171 grad(E)=11.254 E(BOND)=894.677 E(ANGL)=414.216 | | E(DIHE)=2848.574 E(IMPR)=94.698 E(VDW )=1743.291 E(ELEC)=-27029.894 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=76.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.156 E(kin)=30.683 temperature=1.742 | | Etotal =91.934 grad(E)=0.418 E(BOND)=21.000 E(ANGL)=17.245 | | E(DIHE)=6.169 E(IMPR)=4.636 E(VDW )=38.160 E(ELEC)=84.438 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=2.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.01607 0.01850 -0.00241 ang. mom. [amu A/ps] : -16737.84874 -42745.39166 38641.62259 kin. ener. [Kcal/mol] : 0.21405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20514.378 E(kin)=450.576 temperature=25.586 | | Etotal =-20964.954 grad(E)=11.244 E(BOND)=906.368 E(ANGL)=420.081 | | E(DIHE)=2850.260 E(IMPR)=95.729 E(VDW )=1724.806 E(ELEC)=-27046.151 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=78.302 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20999.609 E(kin)=459.751 temperature=26.107 | | Etotal =-21459.360 grad(E)=7.818 E(BOND)=791.973 E(ANGL)=317.869 | | E(DIHE)=2840.101 E(IMPR)=75.325 E(VDW )=1746.828 E(ELEC)=-27315.675 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=80.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20826.816 E(kin)=499.303 temperature=28.353 | | Etotal =-21326.119 grad(E)=8.549 E(BOND)=803.589 E(ANGL)=336.575 | | E(DIHE)=2839.818 E(IMPR)=78.500 E(VDW )=1722.849 E(ELEC)=-27188.648 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=77.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.979 E(kin)=34.075 temperature=1.935 | | Etotal =119.009 grad(E)=0.726 E(BOND)=22.521 E(ANGL)=22.380 | | E(DIHE)=3.146 E(IMPR)=4.392 E(VDW )=15.848 E(ELEC)=90.120 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=2.008 | | 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 808629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21048.228 E(kin)=443.949 temperature=25.209 | | Etotal =-21492.177 grad(E)=7.520 E(BOND)=800.470 E(ANGL)=309.419 | | E(DIHE)=2839.209 E(IMPR)=75.342 E(VDW )=1879.527 E(ELEC)=-27472.479 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=73.143 | | 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)=-21029.044 E(kin)=445.685 temperature=25.308 | | Etotal =-21474.729 grad(E)=7.731 E(BOND)=787.094 E(ANGL)=312.686 | | E(DIHE)=2839.579 E(IMPR)=73.814 E(VDW )=1821.677 E(ELEC)=-27389.462 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=75.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.682 E(kin)=9.229 temperature=0.524 | | Etotal =14.346 grad(E)=0.266 E(BOND)=14.708 E(ANGL)=6.907 | | E(DIHE)=1.481 E(IMPR)=1.895 E(VDW )=41.464 E(ELEC)=55.978 | | E(HARM)=0.000 E(CDIH)=0.391 E(NCS )=0.000 E(NOE )=2.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20927.930 E(kin)=472.494 temperature=26.830 | | Etotal =-21400.424 grad(E)=8.140 E(BOND)=795.342 E(ANGL)=324.631 | | E(DIHE)=2839.698 E(IMPR)=76.157 E(VDW )=1772.263 E(ELEC)=-27289.055 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=76.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.279 E(kin)=36.631 temperature=2.080 | | Etotal =112.719 grad(E)=0.682 E(BOND)=20.731 E(ANGL)=20.420 | | E(DIHE)=2.462 E(IMPR)=4.115 E(VDW )=58.540 E(ELEC)=125.336 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=2.228 | | 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 809934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21064.391 E(kin)=443.188 temperature=25.166 | | Etotal =-21507.580 grad(E)=7.455 E(BOND)=782.504 E(ANGL)=302.080 | | E(DIHE)=2846.949 E(IMPR)=71.494 E(VDW )=1861.761 E(ELEC)=-27453.698 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=76.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21061.159 E(kin)=442.307 temperature=25.116 | | Etotal =-21503.466 grad(E)=7.602 E(BOND)=785.846 E(ANGL)=309.535 | | E(DIHE)=2842.374 E(IMPR)=72.808 E(VDW )=1868.978 E(ELEC)=-27462.268 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=75.113 | | 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)=4.973 E(kin)=7.145 temperature=0.406 | | Etotal =7.179 grad(E)=0.187 E(BOND)=14.325 E(ANGL)=6.363 | | E(DIHE)=2.780 E(IMPR)=1.941 E(VDW )=8.168 E(ELEC)=12.876 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=1.009 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20972.340 E(kin)=462.432 temperature=26.259 | | Etotal =-21434.772 grad(E)=7.960 E(BOND)=792.176 E(ANGL)=319.599 | | E(DIHE)=2840.590 E(IMPR)=75.041 E(VDW )=1804.501 E(ELEC)=-27346.793 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=75.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.251 E(kin)=33.378 temperature=1.895 | | Etotal =104.149 grad(E)=0.622 E(BOND)=19.364 E(ANGL)=18.496 | | E(DIHE)=2.865 E(IMPR)=3.877 E(VDW )=66.223 E(ELEC)=131.131 | | E(HARM)=0.000 E(CDIH)=0.608 E(NCS )=0.000 E(NOE )=2.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21022.259 E(kin)=422.254 temperature=23.977 | | Etotal =-21444.513 grad(E)=8.135 E(BOND)=795.902 E(ANGL)=324.407 | | E(DIHE)=2845.440 E(IMPR)=76.446 E(VDW )=1796.367 E(ELEC)=-27362.807 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=75.859 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21045.237 E(kin)=434.950 temperature=24.698 | | Etotal =-21480.187 grad(E)=7.679 E(BOND)=786.148 E(ANGL)=310.919 | | E(DIHE)=2845.473 E(IMPR)=71.994 E(VDW )=1816.852 E(ELEC)=-27390.651 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=74.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.733 E(kin)=5.686 temperature=0.323 | | Etotal =13.091 grad(E)=0.171 E(BOND)=14.924 E(ANGL)=4.933 | | E(DIHE)=1.345 E(IMPR)=2.231 E(VDW )=24.459 E(ELEC)=31.647 | | E(HARM)=0.000 E(CDIH)=0.517 E(NCS )=0.000 E(NOE )=1.045 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20990.564 E(kin)=455.561 temperature=25.869 | | Etotal =-21446.125 grad(E)=7.890 E(BOND)=790.669 E(ANGL)=317.429 | | E(DIHE)=2841.811 E(IMPR)=74.279 E(VDW )=1807.589 E(ELEC)=-27357.757 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=75.697 | | 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 200 steps ----------------------- | E(kin)+E(total)=120.593 E(kin)=31.389 temperature=1.782 | | Etotal =92.547 grad(E)=0.559 E(BOND)=18.539 E(ANGL)=16.637 | | E(DIHE)=3.328 E(IMPR)=3.776 E(VDW )=58.884 E(ELEC)=116.222 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43798 9.74948 -24.33144 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17724 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21444.513 grad(E)=8.135 E(BOND)=795.902 E(ANGL)=324.407 | | E(DIHE)=2845.440 E(IMPR)=76.446 E(VDW )=1796.367 E(ELEC)=-27362.807 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=75.859 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21452.529 grad(E)=7.897 E(BOND)=792.188 E(ANGL)=320.981 | | E(DIHE)=2845.354 E(IMPR)=75.813 E(VDW )=1796.228 E(ELEC)=-27362.797 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=75.852 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21513.924 grad(E)=5.890 E(BOND)=762.900 E(ANGL)=295.337 | | E(DIHE)=2844.625 E(IMPR)=71.375 E(VDW )=1795.054 E(ELEC)=-27362.713 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=75.794 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21583.023 grad(E)=4.394 E(BOND)=721.237 E(ANGL)=272.644 | | E(DIHE)=2843.061 E(IMPR)=70.616 E(VDW )=1792.607 E(ELEC)=-27362.508 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=75.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.948 grad(E)=6.376 E(BOND)=698.026 E(ANGL)=264.243 | | E(DIHE)=2843.177 E(IMPR)=80.810 E(VDW )=1790.091 E(ELEC)=-27363.477 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=75.566 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-21612.230 grad(E)=4.451 E(BOND)=702.428 E(ANGL)=265.989 | | E(DIHE)=2843.118 E(IMPR)=69.495 E(VDW )=1790.744 E(ELEC)=-27363.208 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=75.591 | | 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= 0.0002 ----------------------- | Etotal =-21647.703 grad(E)=2.329 E(BOND)=689.638 E(ANGL)=256.050 | | E(DIHE)=2843.346 E(IMPR)=61.300 E(VDW )=1788.048 E(ELEC)=-27365.251 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=75.487 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21649.407 grad(E)=2.703 E(BOND)=689.607 E(ANGL)=254.810 | | E(DIHE)=2843.437 E(IMPR)=61.969 E(VDW )=1787.392 E(ELEC)=-27365.811 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=75.466 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.268 grad(E)=2.737 E(BOND)=687.337 E(ANGL)=250.093 | | E(DIHE)=2843.204 E(IMPR)=60.761 E(VDW )=1785.197 E(ELEC)=-27368.878 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=75.338 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21663.270 grad(E)=2.766 E(BOND)=687.337 E(ANGL)=250.059 | | E(DIHE)=2843.203 E(IMPR)=60.851 E(VDW )=1785.174 E(ELEC)=-27368.911 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=75.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21677.210 grad(E)=3.003 E(BOND)=685.228 E(ANGL)=245.342 | | E(DIHE)=2843.061 E(IMPR)=61.734 E(VDW )=1782.260 E(ELEC)=-27373.733 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=75.156 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21677.210 grad(E)=3.020 E(BOND)=685.232 E(ANGL)=245.325 | | E(DIHE)=2843.061 E(IMPR)=61.790 E(VDW )=1782.244 E(ELEC)=-27373.760 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=75.155 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21695.630 grad(E)=1.908 E(BOND)=683.873 E(ANGL)=241.373 | | E(DIHE)=2842.931 E(IMPR)=57.862 E(VDW )=1779.155 E(ELEC)=-27379.541 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=74.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-21697.746 grad(E)=2.420 E(BOND)=685.106 E(ANGL)=240.683 | | E(DIHE)=2842.952 E(IMPR)=59.278 E(VDW )=1777.843 E(ELEC)=-27382.264 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=74.901 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21711.386 grad(E)=2.520 E(BOND)=683.030 E(ANGL)=237.497 | | E(DIHE)=2842.903 E(IMPR)=59.803 E(VDW )=1775.154 E(ELEC)=-27388.250 | | E(HARM)=0.000 E(CDIH)=3.709 E(NCS )=0.000 E(NOE )=74.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21711.402 grad(E)=2.609 E(BOND)=683.068 E(ANGL)=237.455 | | E(DIHE)=2842.903 E(IMPR)=60.089 E(VDW )=1775.068 E(ELEC)=-27388.461 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=74.764 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.111 grad(E)=2.174 E(BOND)=683.229 E(ANGL)=235.046 | | E(DIHE)=2842.603 E(IMPR)=57.910 E(VDW )=1772.378 E(ELEC)=-27396.654 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=74.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21727.476 grad(E)=2.518 E(BOND)=683.871 E(ANGL)=235.001 | | E(DIHE)=2842.565 E(IMPR)=58.842 E(VDW )=1771.971 E(ELEC)=-27398.100 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=74.645 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21746.453 grad(E)=1.759 E(BOND)=684.524 E(ANGL)=233.055 | | E(DIHE)=2842.206 E(IMPR)=56.972 E(VDW )=1769.068 E(ELEC)=-27410.407 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=74.550 | | 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= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21747.911 grad(E)=2.217 E(BOND)=686.545 E(ANGL)=233.724 | | E(DIHE)=2842.125 E(IMPR)=58.190 E(VDW )=1768.248 E(ELEC)=-27414.863 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=74.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21762.614 grad(E)=2.286 E(BOND)=688.123 E(ANGL)=232.140 | | E(DIHE)=2841.741 E(IMPR)=58.665 E(VDW )=1766.426 E(ELEC)=-27427.694 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=74.449 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21762.690 grad(E)=2.129 E(BOND)=687.641 E(ANGL)=232.072 | | E(DIHE)=2841.759 E(IMPR)=58.186 E(VDW )=1766.507 E(ELEC)=-27426.842 | | E(HARM)=0.000 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=74.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21761.613 grad(E)=4.708 E(BOND)=690.409 E(ANGL)=231.130 | | E(DIHE)=2841.925 E(IMPR)=66.610 E(VDW )=1765.450 E(ELEC)=-27435.188 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=74.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-21769.247 grad(E)=1.977 E(BOND)=687.709 E(ANGL)=230.878 | | E(DIHE)=2841.819 E(IMPR)=57.362 E(VDW )=1765.866 E(ELEC)=-27430.871 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=74.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21776.021 grad(E)=1.419 E(BOND)=686.941 E(ANGL)=229.815 | | E(DIHE)=2841.843 E(IMPR)=55.829 E(VDW )=1765.178 E(ELEC)=-27433.617 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=74.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21776.295 grad(E)=1.700 E(BOND)=687.076 E(ANGL)=229.758 | | E(DIHE)=2841.858 E(IMPR)=56.265 E(VDW )=1765.040 E(ELEC)=-27434.289 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=74.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-21783.812 grad(E)=1.472 E(BOND)=685.642 E(ANGL)=228.465 | | E(DIHE)=2841.833 E(IMPR)=55.411 E(VDW )=1764.361 E(ELEC)=-27437.462 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=74.407 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-21785.652 grad(E)=2.271 E(BOND)=685.579 E(ANGL)=228.133 | | E(DIHE)=2841.839 E(IMPR)=56.888 E(VDW )=1763.955 E(ELEC)=-27439.978 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=74.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21792.407 grad(E)=2.539 E(BOND)=684.954 E(ANGL)=228.498 | | E(DIHE)=2841.779 E(IMPR)=57.556 E(VDW )=1763.499 E(ELEC)=-27446.592 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=74.464 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21792.973 grad(E)=1.924 E(BOND)=684.771 E(ANGL)=228.177 | | E(DIHE)=2841.784 E(IMPR)=56.012 E(VDW )=1763.543 E(ELEC)=-27445.157 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=74.450 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21800.501 grad(E)=1.148 E(BOND)=682.910 E(ANGL)=228.336 | | E(DIHE)=2841.487 E(IMPR)=54.520 E(VDW )=1763.533 E(ELEC)=-27449.166 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=74.458 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21802.232 grad(E)=1.395 E(BOND)=682.859 E(ANGL)=229.244 | | E(DIHE)=2841.298 E(IMPR)=54.977 E(VDW )=1763.674 E(ELEC)=-27452.209 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=74.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21808.269 grad(E)=1.077 E(BOND)=681.333 E(ANGL)=227.891 | | E(DIHE)=2841.351 E(IMPR)=54.568 E(VDW )=1764.151 E(ELEC)=-27455.468 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=74.447 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21808.642 grad(E)=1.349 E(BOND)=681.404 E(ANGL)=227.793 | | E(DIHE)=2841.385 E(IMPR)=55.014 E(VDW )=1764.347 E(ELEC)=-27456.501 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=74.442 | | 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= 0.0004 ----------------------- | Etotal =-21813.522 grad(E)=2.251 E(BOND)=680.958 E(ANGL)=226.174 | | E(DIHE)=2840.966 E(IMPR)=57.111 E(VDW )=1765.365 E(ELEC)=-27461.888 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=74.395 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-21813.698 grad(E)=1.885 E(BOND)=680.852 E(ANGL)=226.303 | | E(DIHE)=2841.024 E(IMPR)=56.177 E(VDW )=1765.182 E(ELEC)=-27461.044 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=74.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21819.684 grad(E)=1.364 E(BOND)=681.271 E(ANGL)=225.911 | | E(DIHE)=2840.594 E(IMPR)=55.474 E(VDW )=1766.269 E(ELEC)=-27466.934 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=74.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-21819.893 grad(E)=1.616 E(BOND)=681.636 E(ANGL)=226.004 | | E(DIHE)=2840.506 E(IMPR)=55.947 E(VDW )=1766.549 E(ELEC)=-27468.255 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=74.377 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-21825.012 grad(E)=1.480 E(BOND)=682.234 E(ANGL)=226.537 | | E(DIHE)=2840.201 E(IMPR)=55.666 E(VDW )=1767.896 E(ELEC)=-27475.337 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=74.389 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-21825.090 grad(E)=1.673 E(BOND)=682.444 E(ANGL)=226.687 | | E(DIHE)=2840.165 E(IMPR)=56.034 E(VDW )=1768.103 E(ELEC)=-27476.329 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=74.392 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21830.393 grad(E)=1.519 E(BOND)=683.507 E(ANGL)=227.336 | | E(DIHE)=2839.990 E(IMPR)=55.581 E(VDW )=1770.171 E(ELEC)=-27484.901 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=74.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21830.395 grad(E)=1.550 E(BOND)=683.553 E(ANGL)=227.364 | | E(DIHE)=2839.988 E(IMPR)=55.632 E(VDW )=1770.217 E(ELEC)=-27485.074 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=74.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21835.687 grad(E)=1.252 E(BOND)=684.183 E(ANGL)=226.813 | | E(DIHE)=2839.838 E(IMPR)=54.858 E(VDW )=1772.603 E(ELEC)=-27491.832 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=74.437 | | 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= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21835.835 grad(E)=1.468 E(BOND)=684.522 E(ANGL)=226.854 | | E(DIHE)=2839.826 E(IMPR)=55.178 E(VDW )=1773.106 E(ELEC)=-27493.163 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=74.442 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21839.791 grad(E)=1.774 E(BOND)=685.038 E(ANGL)=225.879 | | E(DIHE)=2839.780 E(IMPR)=55.383 E(VDW )=1776.106 E(ELEC)=-27499.749 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=74.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21839.942 grad(E)=1.469 E(BOND)=684.786 E(ANGL)=225.934 | | E(DIHE)=2839.784 E(IMPR)=54.867 E(VDW )=1775.603 E(ELEC)=-27498.694 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=74.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.249 grad(E)=1.079 E(BOND)=685.248 E(ANGL)=225.164 | | E(DIHE)=2839.981 E(IMPR)=53.713 E(VDW )=1778.315 E(ELEC)=-27504.514 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=74.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21844.259 grad(E)=1.132 E(BOND)=685.329 E(ANGL)=225.155 | | E(DIHE)=2839.994 E(IMPR)=53.767 E(VDW )=1778.461 E(ELEC)=-27504.814 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=74.478 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.878 grad(E)=0.845 E(BOND)=685.045 E(ANGL)=224.718 | | E(DIHE)=2840.255 E(IMPR)=53.214 E(VDW )=1780.377 E(ELEC)=-27509.499 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=74.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0002 ----------------------- | Etotal =-21848.612 grad(E)=1.199 E(BOND)=685.431 E(ANGL)=224.814 | | E(DIHE)=2840.464 E(IMPR)=53.505 E(VDW )=1781.768 E(ELEC)=-27512.755 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=74.497 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-21850.732 grad(E)=2.326 E(BOND)=685.222 E(ANGL)=224.644 | | E(DIHE)=2840.828 E(IMPR)=55.481 E(VDW )=1785.312 E(ELEC)=-27520.228 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=74.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-21851.490 grad(E)=1.482 E(BOND)=685.063 E(ANGL)=224.538 | | E(DIHE)=2840.698 E(IMPR)=53.779 E(VDW )=1784.078 E(ELEC)=-27517.700 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=74.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-21855.134 grad(E)=0.928 E(BOND)=684.499 E(ANGL)=224.153 | | E(DIHE)=2840.785 E(IMPR)=53.167 E(VDW )=1786.509 E(ELEC)=-27522.050 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=74.316 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21855.414 grad(E)=1.145 E(BOND)=684.569 E(ANGL)=224.197 | | E(DIHE)=2840.826 E(IMPR)=53.472 E(VDW )=1787.426 E(ELEC)=-27523.627 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=74.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-21858.333 grad(E)=0.908 E(BOND)=683.459 E(ANGL)=223.662 | | E(DIHE)=2840.740 E(IMPR)=53.086 E(VDW )=1789.611 E(ELEC)=-27526.484 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=74.165 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-21858.519 grad(E)=1.144 E(BOND)=683.285 E(ANGL)=223.606 | | E(DIHE)=2840.720 E(IMPR)=53.382 E(VDW )=1790.340 E(ELEC)=-27527.409 | | E(HARM)=0.000 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=74.130 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21859.906 grad(E)=1.763 E(BOND)=682.769 E(ANGL)=223.415 | | E(DIHE)=2840.613 E(IMPR)=54.199 E(VDW )=1793.549 E(ELEC)=-27532.007 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=73.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21860.515 grad(E)=1.060 E(BOND)=682.750 E(ANGL)=223.350 | | E(DIHE)=2840.646 E(IMPR)=53.177 E(VDW )=1792.388 E(ELEC)=-27530.373 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=74.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21862.794 grad(E)=0.711 E(BOND)=682.854 E(ANGL)=223.248 | | E(DIHE)=2840.519 E(IMPR)=52.762 E(VDW )=1794.244 E(ELEC)=-27533.963 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=73.975 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21863.073 grad(E)=0.924 E(BOND)=683.132 E(ANGL)=223.334 | | E(DIHE)=2840.466 E(IMPR)=53.005 E(VDW )=1795.179 E(ELEC)=-27535.732 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=73.945 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21865.802 grad(E)=0.687 E(BOND)=683.921 E(ANGL)=223.197 | | E(DIHE)=2840.346 E(IMPR)=52.927 E(VDW )=1797.239 E(ELEC)=-27540.873 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=73.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-21866.336 grad(E)=0.967 E(BOND)=684.915 E(ANGL)=223.414 | | E(DIHE)=2840.276 E(IMPR)=53.349 E(VDW )=1798.682 E(ELEC)=-27544.363 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=73.905 | | 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= 63 ------ stepsize= 0.0004 ----------------------- | Etotal =-21868.745 grad(E)=1.475 E(BOND)=685.263 E(ANGL)=222.756 | | E(DIHE)=2839.992 E(IMPR)=54.411 E(VDW )=1802.327 E(ELEC)=-27551.069 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=74.007 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21868.923 grad(E)=1.151 E(BOND)=685.034 E(ANGL)=222.788 | | E(DIHE)=2840.043 E(IMPR)=53.808 E(VDW )=1801.551 E(ELEC)=-27549.678 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=73.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21871.057 grad(E)=1.156 E(BOND)=685.051 E(ANGL)=222.361 | | E(DIHE)=2839.799 E(IMPR)=53.941 E(VDW )=1804.513 E(ELEC)=-27554.521 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=74.116 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21871.125 grad(E)=0.970 E(BOND)=684.965 E(ANGL)=222.367 | | E(DIHE)=2839.833 E(IMPR)=53.694 E(VDW )=1804.062 E(ELEC)=-27553.801 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=74.095 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.944 grad(E)=0.906 E(BOND)=684.962 E(ANGL)=222.103 | | E(DIHE)=2839.768 E(IMPR)=53.772 E(VDW )=1805.776 E(ELEC)=-27557.118 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=74.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21872.995 grad(E)=1.068 E(BOND)=685.025 E(ANGL)=222.088 | | E(DIHE)=2839.759 E(IMPR)=53.982 E(VDW )=1806.120 E(ELEC)=-27557.770 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=74.182 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.955 grad(E)=0.875 E(BOND)=685.676 E(ANGL)=222.119 | | E(DIHE)=2839.754 E(IMPR)=53.853 E(VDW )=1808.179 E(ELEC)=-27562.301 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=74.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-21874.960 grad(E)=0.918 E(BOND)=685.732 E(ANGL)=222.134 | | E(DIHE)=2839.754 E(IMPR)=53.902 E(VDW )=1808.287 E(ELEC)=-27562.533 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=74.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.936 grad(E)=0.681 E(BOND)=686.072 E(ANGL)=222.091 | | E(DIHE)=2839.769 E(IMPR)=53.661 E(VDW )=1809.947 E(ELEC)=-27566.212 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=74.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21877.230 grad(E)=0.929 E(BOND)=686.462 E(ANGL)=222.207 | | E(DIHE)=2839.793 E(IMPR)=53.953 E(VDW )=1810.904 E(ELEC)=-27568.274 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=74.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-21879.043 grad(E)=1.241 E(BOND)=686.278 E(ANGL)=221.920 | | E(DIHE)=2839.827 E(IMPR)=54.284 E(VDW )=1813.686 E(ELEC)=-27572.859 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=74.211 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21879.119 grad(E)=1.021 E(BOND)=686.222 E(ANGL)=221.917 | | E(DIHE)=2839.817 E(IMPR)=54.006 E(VDW )=1813.210 E(ELEC)=-27572.091 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=74.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.859 grad(E)=0.934 E(BOND)=685.582 E(ANGL)=221.614 | | E(DIHE)=2839.774 E(IMPR)=53.923 E(VDW )=1815.565 E(ELEC)=-27575.151 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=74.155 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21880.870 grad(E)=0.862 E(BOND)=685.602 E(ANGL)=221.619 | | E(DIHE)=2839.776 E(IMPR)=53.841 E(VDW )=1815.389 E(ELEC)=-27574.927 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=74.159 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21882.710 grad(E)=0.581 E(BOND)=684.915 E(ANGL)=221.490 | | E(DIHE)=2839.695 E(IMPR)=53.507 E(VDW )=1816.933 E(ELEC)=-27576.940 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=74.086 | | 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= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-21883.253 grad(E)=0.784 E(BOND)=684.681 E(ANGL)=221.624 | | E(DIHE)=2839.641 E(IMPR)=53.602 E(VDW )=1818.382 E(ELEC)=-27578.769 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=74.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-21884.906 grad(E)=1.138 E(BOND)=685.044 E(ANGL)=222.118 | | E(DIHE)=2839.457 E(IMPR)=53.953 E(VDW )=1820.807 E(ELEC)=-27583.713 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=73.904 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21884.951 grad(E)=0.974 E(BOND)=684.927 E(ANGL)=222.002 | | E(DIHE)=2839.480 E(IMPR)=53.756 E(VDW )=1820.462 E(ELEC)=-27583.025 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=73.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21885.997 grad(E)=1.111 E(BOND)=685.683 E(ANGL)=222.602 | | E(DIHE)=2839.374 E(IMPR)=53.916 E(VDW )=1822.570 E(ELEC)=-27587.597 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=73.850 | | 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= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-21886.178 grad(E)=0.756 E(BOND)=685.393 E(ANGL)=222.378 | | E(DIHE)=2839.401 E(IMPR)=53.555 E(VDW )=1821.976 E(ELEC)=-27586.330 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=73.869 | | 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= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-21887.337 grad(E)=0.559 E(BOND)=685.326 E(ANGL)=222.363 | | E(DIHE)=2839.379 E(IMPR)=53.329 E(VDW )=1822.886 E(ELEC)=-27588.129 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=73.869 | | 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= 84 ------ stepsize= 0.0002 ----------------------- | Etotal =-21887.895 grad(E)=0.830 E(BOND)=685.524 E(ANGL)=222.520 | | E(DIHE)=2839.361 E(IMPR)=53.492 E(VDW )=1824.119 E(ELEC)=-27590.508 | | E(HARM)=0.000 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=73.871 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-21888.964 grad(E)=1.284 E(BOND)=685.679 E(ANGL)=222.599 | | E(DIHE)=2839.323 E(IMPR)=53.868 E(VDW )=1826.277 E(ELEC)=-27594.309 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=73.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21889.142 grad(E)=0.905 E(BOND)=685.558 E(ANGL)=222.522 | | E(DIHE)=2839.331 E(IMPR)=53.447 E(VDW )=1825.676 E(ELEC)=-27593.270 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=73.895 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21890.700 grad(E)=0.598 E(BOND)=685.740 E(ANGL)=222.522 | | E(DIHE)=2839.270 E(IMPR)=53.251 E(VDW )=1827.214 E(ELEC)=-27596.204 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=73.922 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21890.804 grad(E)=0.739 E(BOND)=685.906 E(ANGL)=222.589 | | E(DIHE)=2839.254 E(IMPR)=53.408 E(VDW )=1827.738 E(ELEC)=-27597.179 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=73.931 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-21892.341 grad(E)=0.501 E(BOND)=686.522 E(ANGL)=222.905 | | E(DIHE)=2839.122 E(IMPR)=53.242 E(VDW )=1829.098 E(ELEC)=-27600.682 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=73.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21892.615 grad(E)=0.672 E(BOND)=687.139 E(ANGL)=223.259 | | E(DIHE)=2839.047 E(IMPR)=53.417 E(VDW )=1829.988 E(ELEC)=-27602.912 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=73.936 | | 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= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-21894.259 grad(E)=0.645 E(BOND)=687.841 E(ANGL)=223.483 | | E(DIHE)=2839.058 E(IMPR)=53.205 E(VDW )=1832.044 E(ELEC)=-27607.374 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=73.900 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-21894.275 grad(E)=0.711 E(BOND)=687.974 E(ANGL)=223.541 | | E(DIHE)=2839.061 E(IMPR)=53.243 E(VDW )=1832.272 E(ELEC)=-27607.855 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=73.897 | | 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= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-21894.851 grad(E)=1.530 E(BOND)=688.061 E(ANGL)=223.289 | | E(DIHE)=2838.957 E(IMPR)=54.224 E(VDW )=1834.729 E(ELEC)=-27611.438 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=73.826 | | 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= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-21895.279 grad(E)=0.882 E(BOND)=687.921 E(ANGL)=223.321 | | E(DIHE)=2838.995 E(IMPR)=53.376 E(VDW )=1833.747 E(ELEC)=-27610.026 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=73.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-21896.575 grad(E)=0.568 E(BOND)=687.656 E(ANGL)=223.053 | | E(DIHE)=2838.861 E(IMPR)=53.232 E(VDW )=1835.253 E(ELEC)=-27611.891 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=73.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-21896.695 grad(E)=0.714 E(BOND)=687.652 E(ANGL)=223.015 | | E(DIHE)=2838.809 E(IMPR)=53.389 E(VDW )=1835.881 E(ELEC)=-27612.652 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=73.787 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-21897.968 grad(E)=0.594 E(BOND)=687.295 E(ANGL)=222.904 | | E(DIHE)=2838.685 E(IMPR)=53.316 E(VDW )=1837.300 E(ELEC)=-27614.686 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=73.758 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-21898.172 grad(E)=0.846 E(BOND)=687.220 E(ANGL)=222.930 | | E(DIHE)=2838.618 E(IMPR)=53.560 E(VDW )=1838.155 E(ELEC)=-27615.884 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=73.742 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21899.181 grad(E)=1.047 E(BOND)=687.171 E(ANGL)=223.200 | | E(DIHE)=2838.530 E(IMPR)=53.642 E(VDW )=1840.604 E(ELEC)=-27619.615 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=73.721 | | 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= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-21899.294 grad(E)=0.768 E(BOND)=687.120 E(ANGL)=223.092 | | E(DIHE)=2838.550 E(IMPR)=53.386 E(VDW )=1840.007 E(ELEC)=-27618.720 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=73.725 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21900.486 grad(E)=0.531 E(BOND)=687.036 E(ANGL)=223.242 | | E(DIHE)=2838.491 E(IMPR)=53.092 E(VDW )=1841.590 E(ELEC)=-27621.184 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=73.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21900.598 grad(E)=0.680 E(BOND)=687.096 E(ANGL)=223.364 | | E(DIHE)=2838.472 E(IMPR)=53.176 E(VDW )=1842.257 E(ELEC)=-27622.203 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=73.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-21901.783 grad(E)=0.591 E(BOND)=686.951 E(ANGL)=223.376 | | E(DIHE)=2838.289 E(IMPR)=52.970 E(VDW )=1844.013 E(ELEC)=-27624.558 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=73.758 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-21901.813 grad(E)=0.689 E(BOND)=686.974 E(ANGL)=223.410 | | E(DIHE)=2838.257 E(IMPR)=53.032 E(VDW )=1844.345 E(ELEC)=-27624.997 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=73.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-21902.727 grad(E)=0.880 E(BOND)=686.960 E(ANGL)=223.113 | | E(DIHE)=2838.044 E(IMPR)=53.254 E(VDW )=1846.373 E(ELEC)=-27627.715 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=73.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-21902.787 grad(E)=0.692 E(BOND)=686.915 E(ANGL)=223.142 | | E(DIHE)=2838.085 E(IMPR)=53.056 E(VDW )=1845.966 E(ELEC)=-27627.177 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=73.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21903.946 grad(E)=0.569 E(BOND)=687.155 E(ANGL)=222.790 | | E(DIHE)=2838.012 E(IMPR)=52.930 E(VDW )=1847.539 E(ELEC)=-27629.766 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=73.904 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-21903.990 grad(E)=0.685 E(BOND)=687.278 E(ANGL)=222.746 | | E(DIHE)=2837.997 E(IMPR)=53.014 E(VDW )=1847.916 E(ELEC)=-27630.376 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=73.923 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-21904.609 grad(E)=1.184 E(BOND)=688.156 E(ANGL)=222.869 | | E(DIHE)=2837.895 E(IMPR)=53.556 E(VDW )=1849.802 E(ELEC)=-27634.391 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=74.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-21904.791 grad(E)=0.771 E(BOND)=687.813 E(ANGL)=222.790 | | E(DIHE)=2837.927 E(IMPR)=53.109 E(VDW )=1849.187 E(ELEC)=-27633.096 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=73.975 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21905.852 grad(E)=0.484 E(BOND)=688.443 E(ANGL)=223.033 | | E(DIHE)=2837.847 E(IMPR)=52.934 E(VDW )=1850.466 E(ELEC)=-27636.021 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=74.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21905.977 grad(E)=0.613 E(BOND)=688.850 E(ANGL)=223.219 | | E(DIHE)=2837.811 E(IMPR)=53.038 E(VDW )=1851.088 E(ELEC)=-27637.420 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=74.014 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-21907.062 grad(E)=0.463 E(BOND)=688.936 E(ANGL)=223.113 | | E(DIHE)=2837.744 E(IMPR)=52.952 E(VDW )=1852.325 E(ELEC)=-27639.491 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=73.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-21907.331 grad(E)=0.675 E(BOND)=689.192 E(ANGL)=223.158 | | E(DIHE)=2837.694 E(IMPR)=53.129 E(VDW )=1853.339 E(ELEC)=-27641.153 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=73.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-21907.889 grad(E)=1.213 E(BOND)=689.196 E(ANGL)=223.010 | | E(DIHE)=2837.661 E(IMPR)=53.605 E(VDW )=1855.747 E(ELEC)=-27644.306 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=73.763 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21908.184 grad(E)=0.721 E(BOND)=689.109 E(ANGL)=223.010 | | E(DIHE)=2837.670 E(IMPR)=53.086 E(VDW )=1854.846 E(ELEC)=-27643.142 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=73.827 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-21909.175 grad(E)=0.531 E(BOND)=688.976 E(ANGL)=222.911 | | E(DIHE)=2837.717 E(IMPR)=52.863 E(VDW )=1856.438 E(ELEC)=-27645.220 | | E(HARM)=0.000 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=73.685 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21909.202 grad(E)=0.617 E(BOND)=688.991 E(ANGL)=222.916 | | E(DIHE)=2837.728 E(IMPR)=52.911 E(VDW )=1856.748 E(ELEC)=-27645.619 | | E(HARM)=0.000 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=73.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21910.227 grad(E)=0.446 E(BOND)=688.998 E(ANGL)=222.918 | | E(DIHE)=2837.754 E(IMPR)=52.835 E(VDW )=1858.135 E(ELEC)=-27647.873 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=73.572 | | 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= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-21910.392 grad(E)=0.609 E(BOND)=689.134 E(ANGL)=223.000 | | E(DIHE)=2837.775 E(IMPR)=52.994 E(VDW )=1858.969 E(ELEC)=-27649.205 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=73.522 | | 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= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-21911.442 grad(E)=0.881 E(BOND)=689.178 E(ANGL)=223.033 | | E(DIHE)=2837.819 E(IMPR)=53.394 E(VDW )=1861.064 E(ELEC)=-27652.844 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=73.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21911.452 grad(E)=0.802 E(BOND)=689.148 E(ANGL)=223.013 | | E(DIHE)=2837.815 E(IMPR)=53.306 E(VDW )=1860.879 E(ELEC)=-27652.528 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=73.537 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21912.246 grad(E)=0.770 E(BOND)=689.133 E(ANGL)=223.126 | | E(DIHE)=2837.835 E(IMPR)=53.375 E(VDW )=1862.733 E(ELEC)=-27655.455 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=73.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21912.299 grad(E)=0.596 E(BOND)=689.096 E(ANGL)=223.078 | | E(DIHE)=2837.830 E(IMPR)=53.225 E(VDW )=1862.358 E(ELEC)=-27654.871 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=73.602 | | 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= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-21913.025 grad(E)=0.433 E(BOND)=688.710 E(ANGL)=222.979 | | E(DIHE)=2837.789 E(IMPR)=53.101 E(VDW )=1863.096 E(ELEC)=-27655.770 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=73.670 | | 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= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-21913.332 grad(E)=0.630 E(BOND)=688.427 E(ANGL)=222.975 | | E(DIHE)=2837.748 E(IMPR)=53.185 E(VDW )=1863.995 E(ELEC)=-27656.841 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=73.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-21913.680 grad(E)=1.121 E(BOND)=688.299 E(ANGL)=223.110 | | E(DIHE)=2837.684 E(IMPR)=53.605 E(VDW )=1865.639 E(ELEC)=-27659.368 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=73.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21913.953 grad(E)=0.625 E(BOND)=688.287 E(ANGL)=223.016 | | E(DIHE)=2837.708 E(IMPR)=53.142 E(VDW )=1864.977 E(ELEC)=-27658.363 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=73.865 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21914.762 grad(E)=0.428 E(BOND)=688.440 E(ANGL)=223.152 | | E(DIHE)=2837.677 E(IMPR)=53.038 E(VDW )=1865.990 E(ELEC)=-27660.414 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=73.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21914.857 grad(E)=0.558 E(BOND)=688.597 E(ANGL)=223.271 | | E(DIHE)=2837.666 E(IMPR)=53.128 E(VDW )=1866.484 E(ELEC)=-27661.398 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=74.030 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21915.774 grad(E)=0.425 E(BOND)=688.983 E(ANGL)=223.327 | | E(DIHE)=2837.627 E(IMPR)=53.031 E(VDW )=1867.782 E(ELEC)=-27664.017 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=74.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-21915.848 grad(E)=0.546 E(BOND)=689.206 E(ANGL)=223.395 | | E(DIHE)=2837.619 E(IMPR)=53.121 E(VDW )=1868.276 E(ELEC)=-27664.998 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=74.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0004 ----------------------- | Etotal =-21916.878 grad(E)=0.546 E(BOND)=689.286 E(ANGL)=223.080 | | E(DIHE)=2837.514 E(IMPR)=53.232 E(VDW )=1870.039 E(ELEC)=-27667.576 | | E(HARM)=0.000 E(CDIH)=3.421 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-21916.885 grad(E)=0.594 E(BOND)=689.323 E(ANGL)=223.070 | | E(DIHE)=2837.505 E(IMPR)=53.274 E(VDW )=1870.203 E(ELEC)=-27667.810 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=74.125 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21917.037 grad(E)=1.291 E(BOND)=689.488 E(ANGL)=222.910 | | E(DIHE)=2837.308 E(IMPR)=54.160 E(VDW )=1872.073 E(ELEC)=-27670.379 | | E(HARM)=0.000 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=74.016 | | 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= 136 ------ stepsize= -0.0002 ----------------------- | Etotal =-21917.445 grad(E)=0.641 E(BOND)=689.350 E(ANGL)=222.942 | | E(DIHE)=2837.396 E(IMPR)=53.392 E(VDW )=1871.205 E(ELEC)=-27669.199 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=74.065 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21918.230 grad(E)=0.419 E(BOND)=689.410 E(ANGL)=222.937 | | E(DIHE)=2837.318 E(IMPR)=53.251 E(VDW )=1872.199 E(ELEC)=-27670.698 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=73.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-21918.383 grad(E)=0.552 E(BOND)=689.570 E(ANGL)=223.013 | | E(DIHE)=2837.267 E(IMPR)=53.313 E(VDW )=1872.882 E(ELEC)=-27671.710 | | E(HARM)=0.000 E(CDIH)=3.350 E(NCS )=0.000 E(NOE )=73.931 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-21919.002 grad(E)=0.690 E(BOND)=689.822 E(ANGL)=223.216 | | E(DIHE)=2837.239 E(IMPR)=53.371 E(VDW )=1874.099 E(ELEC)=-27674.002 | | E(HARM)=0.000 E(CDIH)=3.407 E(NCS )=0.000 E(NOE )=73.846 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21919.010 grad(E)=0.618 E(BOND)=689.784 E(ANGL)=223.187 | | E(DIHE)=2837.241 E(IMPR)=53.318 E(VDW )=1873.975 E(ELEC)=-27673.771 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=73.855 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21919.711 grad(E)=0.469 E(BOND)=689.988 E(ANGL)=223.348 | | E(DIHE)=2837.228 E(IMPR)=53.231 E(VDW )=1874.992 E(ELEC)=-27675.769 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=73.791 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21919.721 grad(E)=0.526 E(BOND)=690.039 E(ANGL)=223.384 | | E(DIHE)=2837.226 E(IMPR)=53.262 E(VDW )=1875.133 E(ELEC)=-27676.040 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=73.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21920.347 grad(E)=0.486 E(BOND)=689.926 E(ANGL)=223.295 | | E(DIHE)=2837.212 E(IMPR)=53.249 E(VDW )=1875.873 E(ELEC)=-27677.115 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=73.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21920.376 grad(E)=0.599 E(BOND)=689.923 E(ANGL)=223.289 | | E(DIHE)=2837.209 E(IMPR)=53.332 E(VDW )=1876.071 E(ELEC)=-27677.398 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=73.724 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.083 grad(E)=0.492 E(BOND)=689.678 E(ANGL)=223.065 | | E(DIHE)=2837.109 E(IMPR)=53.432 E(VDW )=1876.936 E(ELEC)=-27678.382 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=73.674 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21921.088 grad(E)=0.533 E(BOND)=689.670 E(ANGL)=223.054 | | E(DIHE)=2837.101 E(IMPR)=53.474 E(VDW )=1877.014 E(ELEC)=-27678.469 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=73.670 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21921.807 grad(E)=0.390 E(BOND)=689.517 E(ANGL)=222.895 | | E(DIHE)=2837.026 E(IMPR)=53.468 E(VDW )=1877.737 E(ELEC)=-27679.473 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=73.645 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-21921.866 grad(E)=0.498 E(BOND)=689.517 E(ANGL)=222.870 | | E(DIHE)=2837.000 E(IMPR)=53.576 E(VDW )=1878.015 E(ELEC)=-27679.850 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=73.637 | | 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= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-21922.601 grad(E)=0.514 E(BOND)=689.702 E(ANGL)=222.997 | | E(DIHE)=2837.015 E(IMPR)=53.568 E(VDW )=1878.893 E(ELEC)=-27681.812 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=73.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-21922.606 grad(E)=0.559 E(BOND)=689.737 E(ANGL)=223.020 | | E(DIHE)=2837.017 E(IMPR)=53.596 E(VDW )=1878.975 E(ELEC)=-27681.992 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=73.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21922.849 grad(E)=0.977 E(BOND)=690.048 E(ANGL)=223.330 | | E(DIHE)=2837.050 E(IMPR)=53.857 E(VDW )=1879.914 E(ELEC)=-27684.070 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=73.579 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-21923.049 grad(E)=0.539 E(BOND)=689.881 E(ANGL)=223.181 | | E(DIHE)=2837.035 E(IMPR)=53.530 E(VDW )=1879.533 E(ELEC)=-27683.236 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=73.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21923.634 grad(E)=0.356 E(BOND)=689.896 E(ANGL)=223.241 | | E(DIHE)=2837.046 E(IMPR)=53.362 E(VDW )=1880.002 E(ELEC)=-27684.154 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=73.559 | | 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= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-21923.760 grad(E)=0.474 E(BOND)=690.004 E(ANGL)=223.341 | | E(DIHE)=2837.057 E(IMPR)=53.371 E(VDW )=1880.350 E(ELEC)=-27684.817 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=73.536 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-21924.312 grad(E)=0.575 E(BOND)=689.976 E(ANGL)=223.264 | | E(DIHE)=2837.054 E(IMPR)=53.406 E(VDW )=1880.871 E(ELEC)=-27685.786 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=73.493 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21924.312 grad(E)=0.578 E(BOND)=689.976 E(ANGL)=223.264 | | E(DIHE)=2837.054 E(IMPR)=53.408 E(VDW )=1880.874 E(ELEC)=-27685.791 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=73.493 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21924.847 grad(E)=0.485 E(BOND)=690.127 E(ANGL)=223.254 | | E(DIHE)=2837.083 E(IMPR)=53.337 E(VDW )=1881.366 E(ELEC)=-27686.914 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=73.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21924.848 grad(E)=0.470 E(BOND)=690.119 E(ANGL)=223.252 | | E(DIHE)=2837.083 E(IMPR)=53.330 E(VDW )=1881.351 E(ELEC)=-27686.881 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=73.464 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.372 grad(E)=0.329 E(BOND)=690.340 E(ANGL)=223.297 | | E(DIHE)=2837.088 E(IMPR)=53.233 E(VDW )=1881.627 E(ELEC)=-27687.854 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=73.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-21925.523 grad(E)=0.460 E(BOND)=690.631 E(ANGL)=223.394 | | E(DIHE)=2837.097 E(IMPR)=53.298 E(VDW )=1881.882 E(ELEC)=-27688.724 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=73.467 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-21926.211 grad(E)=0.442 E(BOND)=690.975 E(ANGL)=223.543 | | E(DIHE)=2837.102 E(IMPR)=53.198 E(VDW )=1882.200 E(ELEC)=-27690.176 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=73.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-21926.215 grad(E)=0.472 E(BOND)=691.013 E(ANGL)=223.563 | | E(DIHE)=2837.103 E(IMPR)=53.211 E(VDW )=1882.224 E(ELEC)=-27690.279 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=73.536 | | 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= 163 ------ stepsize= 0.0004 ----------------------- | Etotal =-21926.543 grad(E)=0.892 E(BOND)=690.815 E(ANGL)=223.296 | | E(DIHE)=2836.978 E(IMPR)=53.540 E(VDW )=1882.516 E(ELEC)=-27690.836 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=73.688 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21926.668 grad(E)=0.562 E(BOND)=690.842 E(ANGL)=223.359 | | E(DIHE)=2837.019 E(IMPR)=53.267 E(VDW )=1882.411 E(ELEC)=-27690.646 | | E(HARM)=0.000 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=73.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21927.204 grad(E)=0.375 E(BOND)=690.509 E(ANGL)=223.050 | | E(DIHE)=2836.883 E(IMPR)=53.298 E(VDW )=1882.572 E(ELEC)=-27690.765 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=73.770 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21927.222 grad(E)=0.442 E(BOND)=690.459 E(ANGL)=222.997 | | E(DIHE)=2836.854 E(IMPR)=53.360 E(VDW )=1882.610 E(ELEC)=-27690.791 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=73.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21927.708 grad(E)=0.360 E(BOND)=690.218 E(ANGL)=222.925 | | E(DIHE)=2836.760 E(IMPR)=53.429 E(VDW )=1882.682 E(ELEC)=-27691.119 | | E(HARM)=0.000 E(CDIH)=3.466 E(NCS )=0.000 E(NOE )=73.931 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-21927.811 grad(E)=0.531 E(BOND)=690.116 E(ANGL)=222.917 | | E(DIHE)=2836.695 E(IMPR)=53.599 E(VDW )=1882.738 E(ELEC)=-27691.353 | | E(HARM)=0.000 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=74.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21928.023 grad(E)=0.809 E(BOND)=690.143 E(ANGL)=223.070 | | E(DIHE)=2836.594 E(IMPR)=53.912 E(VDW )=1882.853 E(ELEC)=-27692.241 | | E(HARM)=0.000 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=74.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21928.170 grad(E)=0.447 E(BOND)=690.098 E(ANGL)=222.990 | | E(DIHE)=2836.632 E(IMPR)=53.620 E(VDW )=1882.805 E(ELEC)=-27691.896 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=74.158 | | 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= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-21928.575 grad(E)=0.311 E(BOND)=690.131 E(ANGL)=222.997 | | E(DIHE)=2836.619 E(IMPR)=53.525 E(VDW )=1882.854 E(ELEC)=-27692.338 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=74.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-21928.792 grad(E)=0.403 E(BOND)=690.304 E(ANGL)=223.087 | | E(DIHE)=2836.603 E(IMPR)=53.531 E(VDW )=1882.932 E(ELEC)=-27692.972 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=74.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0004 ----------------------- | Etotal =-21929.370 grad(E)=0.362 E(BOND)=690.113 E(ANGL)=222.736 | | E(DIHE)=2836.577 E(IMPR)=53.470 E(VDW )=1883.067 E(ELEC)=-27693.103 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=74.335 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21929.382 grad(E)=0.419 E(BOND)=690.109 E(ANGL)=222.693 | | E(DIHE)=2836.574 E(IMPR)=53.495 E(VDW )=1883.091 E(ELEC)=-27693.125 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=74.337 | | 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= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-21929.736 grad(E)=0.680 E(BOND)=690.081 E(ANGL)=222.421 | | E(DIHE)=2836.478 E(IMPR)=53.573 E(VDW )=1883.261 E(ELEC)=-27693.267 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=74.246 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21929.804 grad(E)=0.470 E(BOND)=690.052 E(ANGL)=222.476 | | E(DIHE)=2836.504 E(IMPR)=53.448 E(VDW )=1883.209 E(ELEC)=-27693.228 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=74.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21930.175 grad(E)=0.514 E(BOND)=690.258 E(ANGL)=222.442 | | E(DIHE)=2836.460 E(IMPR)=53.421 E(VDW )=1883.358 E(ELEC)=-27693.751 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=74.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21930.180 grad(E)=0.456 E(BOND)=690.227 E(ANGL)=222.440 | | E(DIHE)=2836.465 E(IMPR)=53.394 E(VDW )=1883.341 E(ELEC)=-27693.696 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=74.192 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-21930.633 grad(E)=0.332 E(BOND)=690.553 E(ANGL)=222.470 | | E(DIHE)=2836.449 E(IMPR)=53.402 E(VDW )=1883.483 E(ELEC)=-27694.534 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=74.110 | | 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= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-21930.673 grad(E)=0.428 E(BOND)=690.719 E(ANGL)=222.506 | | E(DIHE)=2836.443 E(IMPR)=53.480 E(VDW )=1883.543 E(ELEC)=-27694.867 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=74.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21931.002 grad(E)=0.598 E(BOND)=690.988 E(ANGL)=222.389 | | E(DIHE)=2836.498 E(IMPR)=53.754 E(VDW )=1883.681 E(ELEC)=-27695.701 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=73.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21931.023 grad(E)=0.474 E(BOND)=690.919 E(ANGL)=222.402 | | E(DIHE)=2836.487 E(IMPR)=53.643 E(VDW )=1883.652 E(ELEC)=-27695.538 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=73.998 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21931.426 grad(E)=0.349 E(BOND)=690.975 E(ANGL)=222.224 | | E(DIHE)=2836.569 E(IMPR)=53.617 E(VDW )=1883.686 E(ELEC)=-27695.843 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=73.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21931.436 grad(E)=0.404 E(BOND)=691.001 E(ANGL)=222.202 | | E(DIHE)=2836.585 E(IMPR)=53.647 E(VDW )=1883.693 E(ELEC)=-27695.899 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=73.914 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21931.801 grad(E)=0.364 E(BOND)=690.898 E(ANGL)=222.123 | | E(DIHE)=2836.579 E(IMPR)=53.541 E(VDW )=1883.602 E(ELEC)=-27695.856 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=73.877 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-21931.820 grad(E)=0.452 E(BOND)=690.886 E(ANGL)=222.113 | | E(DIHE)=2836.578 E(IMPR)=53.562 E(VDW )=1883.578 E(ELEC)=-27695.843 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=73.867 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21932.223 grad(E)=0.366 E(BOND)=690.808 E(ANGL)=222.255 | | E(DIHE)=2836.518 E(IMPR)=53.389 E(VDW )=1883.405 E(ELEC)=-27695.908 | | E(HARM)=0.000 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=73.852 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21932.224 grad(E)=0.385 E(BOND)=690.809 E(ANGL)=222.265 | | E(DIHE)=2836.515 E(IMPR)=53.392 E(VDW )=1883.397 E(ELEC)=-27695.912 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=73.851 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21932.621 grad(E)=0.288 E(BOND)=690.744 E(ANGL)=222.466 | | E(DIHE)=2836.440 E(IMPR)=53.409 E(VDW )=1883.226 E(ELEC)=-27696.221 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=73.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21932.678 grad(E)=0.392 E(BOND)=690.754 E(ANGL)=222.607 | | E(DIHE)=2836.400 E(IMPR)=53.494 E(VDW )=1883.136 E(ELEC)=-27696.389 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=73.869 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-21932.971 grad(E)=0.596 E(BOND)=690.620 E(ANGL)=222.768 | | E(DIHE)=2836.432 E(IMPR)=53.657 E(VDW )=1882.832 E(ELEC)=-27696.596 | | E(HARM)=0.000 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=73.887 | | 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= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-21933.013 grad(E)=0.428 E(BOND)=690.629 E(ANGL)=222.710 | | E(DIHE)=2836.423 E(IMPR)=53.543 E(VDW )=1882.909 E(ELEC)=-27696.543 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=73.882 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21933.304 grad(E)=0.411 E(BOND)=690.451 E(ANGL)=222.627 | | E(DIHE)=2836.461 E(IMPR)=53.606 E(VDW )=1882.675 E(ELEC)=-27696.420 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=73.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-21933.309 grad(E)=0.359 E(BOND)=690.464 E(ANGL)=222.631 | | E(DIHE)=2836.457 E(IMPR)=53.574 E(VDW )=1882.701 E(ELEC)=-27696.435 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=73.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-21933.613 grad(E)=0.267 E(BOND)=690.305 E(ANGL)=222.505 | | E(DIHE)=2836.452 E(IMPR)=53.525 E(VDW )=1882.570 E(ELEC)=-27696.250 | | E(HARM)=0.000 E(CDIH)=3.399 E(NCS )=0.000 E(NOE )=73.880 | | 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= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-21933.694 grad(E)=0.386 E(BOND)=690.224 E(ANGL)=222.433 | | E(DIHE)=2836.449 E(IMPR)=53.563 E(VDW )=1882.463 E(ELEC)=-27696.091 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=73.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21933.863 grad(E)=0.711 E(BOND)=690.195 E(ANGL)=222.504 | | E(DIHE)=2836.343 E(IMPR)=53.712 E(VDW )=1882.256 E(ELEC)=-27696.123 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=73.874 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21933.940 grad(E)=0.434 E(BOND)=690.185 E(ANGL)=222.465 | | E(DIHE)=2836.381 E(IMPR)=53.558 E(VDW )=1882.328 E(ELEC)=-27696.113 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=73.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-21934.285 grad(E)=0.265 E(BOND)=690.275 E(ANGL)=222.563 | | E(DIHE)=2836.303 E(IMPR)=53.464 E(VDW )=1882.192 E(ELEC)=-27696.346 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=73.884 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21934.350 grad(E)=0.334 E(BOND)=690.387 E(ANGL)=222.662 | | E(DIHE)=2836.253 E(IMPR)=53.469 E(VDW )=1882.106 E(ELEC)=-27696.499 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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 | ------------------------------------------------------------------------------- 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= 2.752 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.652 E(NOE)= 21.224 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.752 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.652 E(NOE)= 21.224 NOEPRI: RMS diff. = 0.032, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.752 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.652 E(NOE)= 21.224 NOEPRI: RMS diff. = 0.032, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.752 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.652 E(NOE)= 21.224 NOEPRI: RMS diff. = 0.032, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.963 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.233 E(NOE)= 2.705 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.510 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.210 E(NOE)= 2.200 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.561 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.211 E(NOE)= 2.220 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.752 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.652 E(NOE)= 21.224 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.342 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.242 E(NOE)= 2.930 NOEPRI: RMS diff. = 0.032, #(violat.> 0.2)= 6 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.2)= 6 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 6.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.922 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.122 E(NOE)= 0.748 ========== 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)= 1.162 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.997 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.137 E(NOE)= 0.941 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.973 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.113 E(NOE)= 0.643 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.963 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.927 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.157 E(NOE)= 1.238 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.373 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.233 E(NOE)= 2.705 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.216 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.106 E(NOE)= 0.558 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.600 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.150 E(NOE)= 1.130 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.482 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.182 E(NOE)= 1.656 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.555 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.461 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.191 E(NOE)= 1.829 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.658 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.758 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.928 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.158 E(NOE)= 1.254 ========== spectrum 1 restraint 340 ========== set-i-atoms 79 GLU HN set-j-atoms 81 LYS HG1 81 LYS HG2 R= 5.910 NOE= 0.00 (- 0.00/+ 5.79) Delta= -0.120 E(NOE)= 0.723 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.605 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.542 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.473 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.113 E(NOE)= 0.635 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.543 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.475 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.175 E(NOE)= 1.540 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.510 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.210 E(NOE)= 2.200 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.500 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.200 E(NOE)= 1.990 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.629 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.149 E(NOE)= 1.107 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.360 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.150 E(NOE)= 1.119 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.174 E(NOE)= 1.513 ========== 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)= 0.655 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.562 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.210 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.170 E(NOE)= 1.446 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.561 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.211 E(NOE)= 2.220 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.752 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.652 E(NOE)= 21.224 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.342 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.242 E(NOE)= 2.930 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.246 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.146 E(NOE)= 1.059 NOEPRI: RMS diff. = 0.032, #(violat.> 0.1)= 33 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.032, #(viol.> 0.1)= 33 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 33.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.317282E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.548 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.547766 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.278 1.329 -0.051 0.662 250.000 ( 45 N | 45 CA ) 1.407 1.458 -0.051 0.638 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187260E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 N | 17 CA | 17 HA ) 101.539 108.051 -6.511 0.646 50.000 ( 17 N | 17 CA | 17 CB ) 115.685 110.476 5.209 2.066 250.000 ( 17 HA | 17 CA | 17 C ) 103.298 108.991 -5.694 0.494 50.000 ( 30 HN | 30 N | 30 CA ) 114.119 119.237 -5.118 0.399 50.000 ( 31 HN | 31 N | 31 CA ) 113.143 119.237 -6.094 0.566 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.639 109.283 -5.645 0.485 50.000 ( 30 C | 31 N | 31 HN ) 125.001 119.249 5.752 0.504 50.000 ( 37 CB | 37 OG | 37 HG ) 104.427 109.497 -5.070 0.391 50.000 ( 38 HN | 38 N | 38 CA ) 113.969 119.237 -5.267 0.423 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.021 108.724 -6.703 0.684 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.609 108.724 5.886 0.528 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.325 108.693 5.632 0.483 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 101.227 109.500 -8.273 1.042 50.000 ( 74 HN | 74 N | 74 CA ) 113.090 119.237 -6.146 0.575 50.000 ( 80 HN | 80 N | 80 CA ) 113.316 119.237 -5.920 0.534 50.000 ( 111 CG | 111 CD | 111 HD1 ) 103.645 108.724 -5.079 0.393 50.000 ( 121 CA | 121 CB | 121 HB1 ) 102.053 109.283 -7.230 0.796 50.000 ( 122 CD2 | 122 NE2 | 122 HE2 ) 120.343 125.505 -5.163 0.406 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 118.497 125.190 -6.692 0.682 50.000 ( 123 HN | 123 N | 123 CA ) 113.293 119.237 -5.943 0.538 50.000 ( 123 CB | 123 CG | 123 HG ) 100.722 109.249 -8.527 1.107 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.008 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.00782 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) -174.247 180.000 -5.753 1.008 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) 174.278 180.000 5.722 0.997 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.812 180.000 -5.188 0.820 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -169.470 180.000 -10.530 3.377 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.401 180.000 -5.599 0.955 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 174.731 180.000 5.269 0.846 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.490 180.000 -5.510 0.925 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 174.318 180.000 5.682 0.983 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -172.736 180.000 -7.264 1.608 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.943 180.000 5.057 0.779 100.000 0 ( 102 CA | 102 C | 103 N | 103 CA ) -174.351 180.000 -5.649 0.972 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -169.664 180.000 -10.336 3.254 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.142 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.14161 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 12.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3948 atoms have been selected out of 5908 SELRPN: 3948 atoms have been selected out of 5908 SELRPN: 3948 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5908 SELRPN: 1960 atoms have been selected out of 5908 SELRPN: 1960 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 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 5908 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11844 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22086.404 grad(E)=2.511 E(BOND)=690.387 E(ANGL)=122.028 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1882.106 E(ELEC)=-27696.499 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 2 ------ stepsize= 0.4658 ----------------------- | Etotal =5139.217 grad(E)=118.624 E(BOND)=9207.659 E(ANGL)=18061.611 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=2592.374 E(ELEC)=-27638.001 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 3 ------ stepsize= 0.0008 ----------------------- | Etotal =-22086.495 grad(E)=2.515 E(BOND)=690.531 E(ANGL)=121.993 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1882.035 E(ELEC)=-27696.628 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22086.656 grad(E)=2.513 E(BOND)=690.769 E(ANGL)=121.969 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1881.934 E(ELEC)=-27696.901 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 0.0010 ----------------------- | Etotal =-22086.884 grad(E)=2.521 E(BOND)=691.737 E(ANGL)=121.966 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1881.633 E(ELEC)=-27697.794 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-22087.471 grad(E)=2.513 E(BOND)=691.844 E(ANGL)=121.918 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1881.320 E(ELEC)=-27698.126 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-22087.672 grad(E)=2.514 E(BOND)=692.204 E(ANGL)=121.911 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1881.089 E(ELEC)=-27698.450 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 8 ------ stepsize= 0.0014 ----------------------- | Etotal =-22087.613 grad(E)=2.555 E(BOND)=690.047 E(ANGL)=122.095 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1880.560 E(ELEC)=-27695.889 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-22087.845 grad(E)=2.517 E(BOND)=691.130 E(ANGL)=121.878 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1880.835 E(ELEC)=-27697.262 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-22088.040 grad(E)=2.511 E(BOND)=690.121 E(ANGL)=122.004 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1880.519 E(ELEC)=-27696.258 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-22088.044 grad(E)=2.511 E(BOND)=689.991 E(ANGL)=122.031 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1880.474 E(ELEC)=-27696.114 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-22088.172 grad(E)=2.511 E(BOND)=689.945 E(ANGL)=122.042 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1880.321 E(ELEC)=-27696.053 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 13 ------ stepsize= 0.0048 ----------------------- | Etotal =-22088.782 grad(E)=2.522 E(BOND)=689.852 E(ANGL)=122.201 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1879.044 E(ELEC)=-27695.453 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 14 ------ stepsize= 0.0010 ----------------------- | Etotal =-22088.801 grad(E)=2.564 E(BOND)=690.192 E(ANGL)=121.968 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1877.947 E(ELEC)=-27694.482 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 15 ------ stepsize= -0.0005 ----------------------- | Etotal =-22089.122 grad(E)=2.519 E(BOND)=689.908 E(ANGL)=121.912 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1878.458 E(ELEC)=-27694.974 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-22089.273 grad(E)=2.514 E(BOND)=690.776 E(ANGL)=121.959 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1877.890 E(ELEC)=-27695.471 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-22089.292 grad(E)=2.511 E(BOND)=690.526 E(ANGL)=121.927 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1878.029 E(ELEC)=-27695.348 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-22089.353 grad(E)=2.511 E(BOND)=690.665 E(ANGL)=121.953 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1877.921 E(ELEC)=-27695.467 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 19 ------ stepsize= 0.0035 ----------------------- | Etotal =-22089.654 grad(E)=2.523 E(BOND)=692.059 E(ANGL)=122.265 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1876.978 E(ELEC)=-27696.530 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =-22090.024 grad(E)=2.517 E(BOND)=692.127 E(ANGL)=121.693 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1875.994 E(ELEC)=-27695.412 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-22090.032 grad(E)=2.520 E(BOND)=692.156 E(ANGL)=121.624 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1875.827 E(ELEC)=-27695.214 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22090.351 grad(E)=2.511 E(BOND)=691.616 E(ANGL)=121.670 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1874.858 E(ELEC)=-27694.068 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-22090.384 grad(E)=2.512 E(BOND)=691.450 E(ANGL)=121.706 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1874.441 E(ELEC)=-27693.555 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-22090.481 grad(E)=2.513 E(BOND)=690.902 E(ANGL)=122.161 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1874.029 E(ELEC)=-27693.146 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-22090.482 grad(E)=2.514 E(BOND)=690.854 E(ANGL)=122.207 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1873.991 E(ELEC)=-27693.108 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-22090.613 grad(E)=2.512 E(BOND)=689.387 E(ANGL)=122.037 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1873.454 E(ELEC)=-27691.066 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-22090.631 grad(E)=2.514 E(BOND)=688.643 E(ANGL)=121.971 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1873.175 E(ELEC)=-27689.993 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-22090.851 grad(E)=2.512 E(BOND)=687.911 E(ANGL)=122.031 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1872.508 E(ELEC)=-27688.875 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 29 ------ stepsize= 0.0007 ----------------------- | Etotal =-22090.933 grad(E)=2.517 E(BOND)=687.219 E(ANGL)=122.123 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1871.796 E(ELEC)=-27687.645 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 30 ------ stepsize= 0.0009 ----------------------- | Etotal =-22091.288 grad(E)=2.515 E(BOND)=689.186 E(ANGL)=122.360 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1870.479 E(ELEC)=-27688.887 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-22091.299 grad(E)=2.517 E(BOND)=689.629 E(ANGL)=122.426 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1870.213 E(ELEC)=-27689.140 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 32 ------ stepsize= 0.0010 ----------------------- | Etotal =-22090.815 grad(E)=2.576 E(BOND)=690.935 E(ANGL)=120.979 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1868.412 E(ELEC)=-27686.716 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-22091.408 grad(E)=2.511 E(BOND)=689.946 E(ANGL)=121.826 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1869.663 E(ELEC)=-27688.416 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-22091.463 grad(E)=2.511 E(BOND)=690.233 E(ANGL)=121.796 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1869.543 E(ELEC)=-27688.608 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 35 ------ stepsize= 0.0012 ----------------------- | Etotal =-22091.560 grad(E)=2.514 E(BOND)=691.464 E(ANGL)=121.690 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1869.076 E(ELEC)=-27689.364 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-22091.796 grad(E)=2.514 E(BOND)=692.233 E(ANGL)=121.975 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1868.533 E(ELEC)=-27690.110 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 37 ------ stepsize= 0.0009 ----------------------- | Etotal =-22091.902 grad(E)=2.527 E(BOND)=693.261 E(ANGL)=122.426 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1867.872 E(ELEC)=-27691.034 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-22092.214 grad(E)=2.512 E(BOND)=692.178 E(ANGL)=121.625 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1866.642 E(ELEC)=-27688.232 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-22092.217 grad(E)=2.511 E(BOND)=692.255 E(ANGL)=121.678 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1866.739 E(ELEC)=-27688.463 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-22092.284 grad(E)=2.511 E(BOND)=691.205 E(ANGL)=121.683 | | E(DIHE)=2836.253 E(IMPR)=2.049 E(VDW )=1866.569 E(ELEC)=-27687.315 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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 | ------------------------------------------------------------------------------- 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 5908 X-PLOR> vector do (refx=x) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17724 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14986 exclusions, 5043 interactions(1-4) and 9943 GB exclusions NBONDS: found 811559 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 =-24361.287 grad(E)=2.242 E(BOND)=691.205 E(ANGL)=121.683 | | E(DIHE)=567.251 E(IMPR)=2.049 E(VDW )=1866.569 E(ELEC)=-27687.315 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=73.890 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-24370.412 grad(E)=1.894 E(BOND)=687.595 E(ANGL)=122.293 | | E(DIHE)=567.473 E(IMPR)=2.148 E(VDW )=1864.767 E(ELEC)=-27690.964 | | E(HARM)=0.011 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=73.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-24390.219 grad(E)=2.313 E(BOND)=684.899 E(ANGL)=130.583 | | E(DIHE)=568.653 E(IMPR)=2.808 E(VDW )=1856.662 E(ELEC)=-27708.138 | | E(HARM)=0.349 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=73.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-24420.642 grad(E)=1.746 E(BOND)=677.347 E(ANGL)=146.042 | | E(DIHE)=568.622 E(IMPR)=4.794 E(VDW )=1847.590 E(ELEC)=-27735.539 | | E(HARM)=1.544 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=67.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-24420.754 grad(E)=1.868 E(BOND)=678.145 E(ANGL)=147.417 | | E(DIHE)=568.625 E(IMPR)=4.959 E(VDW )=1847.056 E(ELEC)=-27737.307 | | E(HARM)=1.657 E(CDIH)=1.513 E(NCS )=0.000 E(NOE )=67.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24446.416 grad(E)=1.543 E(BOND)=674.324 E(ANGL)=152.793 | | E(DIHE)=569.446 E(IMPR)=7.713 E(VDW )=1835.974 E(ELEC)=-27754.587 | | E(HARM)=3.241 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=63.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-24449.933 grad(E)=2.093 E(BOND)=677.961 E(ANGL)=158.204 | | E(DIHE)=569.965 E(IMPR)=9.592 E(VDW )=1830.535 E(ELEC)=-27763.928 | | E(HARM)=4.456 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=60.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0008 ----------------------- | Etotal =-24459.012 grad(E)=2.623 E(BOND)=688.059 E(ANGL)=166.973 | | E(DIHE)=570.701 E(IMPR)=15.693 E(VDW )=1814.482 E(ELEC)=-27785.864 | | E(HARM)=8.745 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=57.581 | | 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= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-24467.337 grad(E)=1.423 E(BOND)=675.470 E(ANGL)=161.647 | | E(DIHE)=570.369 E(IMPR)=12.974 E(VDW )=1820.629 E(ELEC)=-27776.959 | | E(HARM)=6.733 E(CDIH)=2.923 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-24479.034 grad(E)=1.097 E(BOND)=673.059 E(ANGL)=162.714 | | E(DIHE)=570.631 E(IMPR)=14.529 E(VDW )=1817.185 E(ELEC)=-27784.946 | | E(HARM)=7.846 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=58.237 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-24481.102 grad(E)=1.519 E(BOND)=674.807 E(ANGL)=164.440 | | E(DIHE)=570.810 E(IMPR)=15.584 E(VDW )=1815.164 E(ELEC)=-27789.954 | | E(HARM)=8.652 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=57.859 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24491.311 grad(E)=1.610 E(BOND)=677.561 E(ANGL)=168.320 | | E(DIHE)=570.963 E(IMPR)=19.916 E(VDW )=1810.441 E(ELEC)=-27808.849 | | E(HARM)=12.004 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=55.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-24492.030 grad(E)=1.252 E(BOND)=675.281 E(ANGL)=166.914 | | E(DIHE)=570.921 E(IMPR)=18.965 E(VDW )=1811.313 E(ELEC)=-27804.968 | | E(HARM)=11.238 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=56.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-24501.666 grad(E)=0.982 E(BOND)=674.044 E(ANGL)=170.364 | | E(DIHE)=571.243 E(IMPR)=22.243 E(VDW )=1808.458 E(ELEC)=-27818.772 | | E(HARM)=14.062 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=54.782 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24502.617 grad(E)=1.259 E(BOND)=675.042 E(ANGL)=172.576 | | E(DIHE)=571.398 E(IMPR)=23.762 E(VDW )=1807.401 E(ELEC)=-27824.736 | | E(HARM)=15.423 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=54.229 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24511.836 grad(E)=1.313 E(BOND)=672.150 E(ANGL)=178.214 | | E(DIHE)=571.654 E(IMPR)=27.006 E(VDW )=1806.236 E(ELEC)=-27841.428 | | E(HARM)=19.196 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=53.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-24511.963 grad(E)=1.167 E(BOND)=671.757 E(ANGL)=177.412 | | E(DIHE)=571.623 E(IMPR)=26.649 E(VDW )=1806.322 E(ELEC)=-27839.680 | | E(HARM)=18.766 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=53.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0007 ----------------------- | Etotal =-24520.178 grad(E)=1.051 E(BOND)=668.979 E(ANGL)=180.567 | | E(DIHE)=571.767 E(IMPR)=28.161 E(VDW )=1806.374 E(ELEC)=-27852.539 | | E(HARM)=21.388 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=53.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-24520.188 grad(E)=1.088 E(BOND)=669.067 E(ANGL)=180.744 | | E(DIHE)=571.774 E(IMPR)=28.221 E(VDW )=1806.384 E(ELEC)=-27853.021 | | E(HARM)=21.495 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=53.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24527.647 grad(E)=1.043 E(BOND)=669.322 E(ANGL)=182.336 | | E(DIHE)=572.065 E(IMPR)=29.980 E(VDW )=1804.316 E(ELEC)=-27865.309 | | E(HARM)=24.711 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=53.472 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24527.673 grad(E)=1.104 E(BOND)=669.632 E(ANGL)=182.527 | | E(DIHE)=572.084 E(IMPR)=30.095 E(VDW )=1804.200 E(ELEC)=-27866.079 | | E(HARM)=24.929 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=53.464 | | 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= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24534.848 grad(E)=1.073 E(BOND)=670.905 E(ANGL)=181.579 | | E(DIHE)=572.360 E(IMPR)=31.977 E(VDW )=1801.205 E(ELEC)=-27876.551 | | E(HARM)=28.892 E(CDIH)=1.669 E(NCS )=0.000 E(NOE )=53.116 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24534.868 grad(E)=1.018 E(BOND)=670.608 E(ANGL)=181.541 | | E(DIHE)=572.346 E(IMPR)=31.877 E(VDW )=1801.342 E(ELEC)=-27876.026 | | E(HARM)=28.678 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=53.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24542.380 grad(E)=0.884 E(BOND)=669.349 E(ANGL)=181.717 | | E(DIHE)=572.773 E(IMPR)=32.120 E(VDW )=1798.632 E(ELEC)=-27882.956 | | E(HARM)=31.283 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=53.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-24542.688 grad(E)=1.078 E(BOND)=669.928 E(ANGL)=182.146 | | E(DIHE)=572.884 E(IMPR)=32.202 E(VDW )=1798.021 E(ELEC)=-27884.674 | | E(HARM)=31.993 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=53.607 | | 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= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-24547.388 grad(E)=1.261 E(BOND)=670.393 E(ANGL)=184.159 | | E(DIHE)=573.461 E(IMPR)=32.014 E(VDW )=1795.338 E(ELEC)=-27893.377 | | E(HARM)=35.354 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=54.142 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-24548.269 grad(E)=0.849 E(BOND)=668.753 E(ANGL)=183.153 | | E(DIHE)=573.290 E(IMPR)=32.041 E(VDW )=1796.031 E(ELEC)=-27890.899 | | E(HARM)=34.326 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=53.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24552.713 grad(E)=0.675 E(BOND)=667.177 E(ANGL)=183.056 | | E(DIHE)=573.607 E(IMPR)=32.437 E(VDW )=1794.900 E(ELEC)=-27895.127 | | E(HARM)=36.241 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=53.885 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-24553.268 grad(E)=0.905 E(BOND)=667.443 E(ANGL)=183.383 | | E(DIHE)=573.771 E(IMPR)=32.657 E(VDW )=1794.385 E(ELEC)=-27897.250 | | E(HARM)=37.262 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=53.855 | | 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= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24556.730 grad(E)=1.013 E(BOND)=666.770 E(ANGL)=185.922 | | E(DIHE)=574.633 E(IMPR)=33.700 E(VDW )=1792.474 E(ELEC)=-27905.769 | | E(HARM)=40.816 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=53.519 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24557.087 grad(E)=0.756 E(BOND)=666.130 E(ANGL)=185.077 | | E(DIHE)=574.426 E(IMPR)=33.443 E(VDW )=1792.892 E(ELEC)=-27903.766 | | E(HARM)=39.944 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=53.589 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24560.712 grad(E)=0.581 E(BOND)=665.294 E(ANGL)=186.486 | | E(DIHE)=574.781 E(IMPR)=34.069 E(VDW )=1792.102 E(ELEC)=-27909.600 | | E(HARM)=41.769 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=53.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-24561.171 grad(E)=0.779 E(BOND)=665.715 E(ANGL)=187.515 | | E(DIHE)=574.964 E(IMPR)=34.402 E(VDW )=1791.744 E(ELEC)=-27912.540 | | E(HARM)=42.735 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=52.937 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-24564.238 grad(E)=0.886 E(BOND)=665.523 E(ANGL)=191.374 | | E(DIHE)=575.675 E(IMPR)=35.484 E(VDW )=1790.179 E(ELEC)=-27921.815 | | E(HARM)=45.767 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=52.356 | | 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= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-24564.440 grad(E)=0.696 E(BOND)=665.022 E(ANGL)=190.439 | | E(DIHE)=575.530 E(IMPR)=35.259 E(VDW )=1790.468 E(ELEC)=-27919.969 | | E(HARM)=45.139 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=52.461 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24567.419 grad(E)=0.620 E(BOND)=664.421 E(ANGL)=192.374 | | E(DIHE)=575.993 E(IMPR)=36.015 E(VDW )=1788.775 E(ELEC)=-27925.199 | | E(HARM)=47.059 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=52.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24567.481 grad(E)=0.710 E(BOND)=664.598 E(ANGL)=192.781 | | E(DIHE)=576.072 E(IMPR)=36.147 E(VDW )=1788.508 E(ELEC)=-27926.066 | | E(HARM)=47.391 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=51.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24570.419 grad(E)=0.685 E(BOND)=664.593 E(ANGL)=193.323 | | E(DIHE)=576.492 E(IMPR)=36.930 E(VDW )=1786.609 E(ELEC)=-27930.348 | | E(HARM)=49.382 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=51.536 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24570.422 grad(E)=0.662 E(BOND)=664.531 E(ANGL)=193.283 | | E(DIHE)=576.478 E(IMPR)=36.902 E(VDW )=1786.669 E(ELEC)=-27930.206 | | E(HARM)=49.313 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=51.550 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24572.989 grad(E)=0.623 E(BOND)=663.996 E(ANGL)=193.384 | | E(DIHE)=576.952 E(IMPR)=37.307 E(VDW )=1784.833 E(ELEC)=-27932.848 | | E(HARM)=50.797 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=51.512 | | 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> vector do (refx=x) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17724 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24623.786 grad(E)=0.647 E(BOND)=663.996 E(ANGL)=193.384 | | E(DIHE)=576.952 E(IMPR)=37.307 E(VDW )=1784.833 E(ELEC)=-27932.848 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=51.512 | | 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= 0.0013 ----------------------- | Etotal =-24616.293 grad(E)=2.370 E(BOND)=672.993 E(ANGL)=195.775 | | E(DIHE)=576.908 E(IMPR)=38.078 E(VDW )=1784.421 E(ELEC)=-27938.494 | | E(HARM)=0.091 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=51.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0004 ----------------------- | Etotal =-24625.223 grad(E)=0.500 E(BOND)=663.665 E(ANGL)=193.701 | | E(DIHE)=576.936 E(IMPR)=37.521 E(VDW )=1784.699 E(ELEC)=-27934.458 | | E(HARM)=0.007 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=51.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-24626.523 grad(E)=0.375 E(BOND)=663.420 E(ANGL)=193.979 | | E(DIHE)=576.966 E(IMPR)=37.782 E(VDW )=1784.646 E(ELEC)=-27936.121 | | E(HARM)=0.024 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=51.653 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24626.997 grad(E)=0.543 E(BOND)=663.668 E(ANGL)=194.487 | | E(DIHE)=576.999 E(IMPR)=38.061 E(VDW )=1784.603 E(ELEC)=-27937.869 | | E(HARM)=0.057 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=51.703 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-24628.890 grad(E)=0.583 E(BOND)=663.477 E(ANGL)=195.349 | | E(DIHE)=577.054 E(IMPR)=38.763 E(VDW )=1784.110 E(ELEC)=-27940.800 | | E(HARM)=0.173 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=51.735 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-24628.899 grad(E)=0.625 E(BOND)=663.545 E(ANGL)=195.439 | | E(DIHE)=577.059 E(IMPR)=38.814 E(VDW )=1784.077 E(ELEC)=-27941.012 | | E(HARM)=0.185 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=51.738 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-24631.283 grad(E)=0.502 E(BOND)=663.153 E(ANGL)=196.791 | | E(DIHE)=577.107 E(IMPR)=39.682 E(VDW )=1782.969 E(ELEC)=-27944.553 | | E(HARM)=0.413 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=51.824 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24631.479 grad(E)=0.644 E(BOND)=663.403 E(ANGL)=197.480 | | E(DIHE)=577.127 E(IMPR)=40.023 E(VDW )=1782.572 E(ELEC)=-27945.901 | | E(HARM)=0.531 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=51.865 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-24634.063 grad(E)=0.607 E(BOND)=663.727 E(ANGL)=199.607 | | E(DIHE)=577.310 E(IMPR)=41.350 E(VDW )=1780.997 E(ELEC)=-27951.384 | | E(HARM)=1.103 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=51.987 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-24634.063 grad(E)=0.599 E(BOND)=663.703 E(ANGL)=199.572 | | E(DIHE)=577.307 E(IMPR)=41.333 E(VDW )=1781.016 E(ELEC)=-27951.314 | | E(HARM)=1.094 E(CDIH)=1.240 E(NCS )=0.000 E(NOE )=51.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-24636.230 grad(E)=0.654 E(BOND)=664.203 E(ANGL)=200.771 | | E(DIHE)=577.520 E(IMPR)=42.523 E(VDW )=1779.755 E(ELEC)=-27955.947 | | E(HARM)=1.765 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=51.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-24636.231 grad(E)=0.639 E(BOND)=664.156 E(ANGL)=200.732 | | E(DIHE)=577.515 E(IMPR)=42.494 E(VDW )=1779.784 E(ELEC)=-27955.837 | | E(HARM)=1.747 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=51.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-24638.841 grad(E)=0.484 E(BOND)=664.352 E(ANGL)=202.574 | | E(DIHE)=577.784 E(IMPR)=43.647 E(VDW )=1778.958 E(ELEC)=-27961.728 | | E(HARM)=2.579 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=51.782 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-24638.949 grad(E)=0.584 E(BOND)=664.724 E(ANGL)=203.162 | | E(DIHE)=577.853 E(IMPR)=43.941 E(VDW )=1778.770 E(ELEC)=-27963.200 | | E(HARM)=2.820 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=51.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-24641.358 grad(E)=0.644 E(BOND)=664.620 E(ANGL)=204.490 | | E(DIHE)=578.220 E(IMPR)=45.012 E(VDW )=1778.429 E(ELEC)=-27968.833 | | E(HARM)=3.919 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=51.613 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-24641.370 grad(E)=0.688 E(BOND)=664.710 E(ANGL)=204.619 | | E(DIHE)=578.247 E(IMPR)=45.091 E(VDW )=1778.409 E(ELEC)=-27969.242 | | E(HARM)=4.008 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=51.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-24644.205 grad(E)=0.525 E(BOND)=664.250 E(ANGL)=205.800 | | E(DIHE)=578.652 E(IMPR)=46.115 E(VDW )=1778.263 E(ELEC)=-27975.179 | | E(HARM)=5.415 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=51.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-24644.289 grad(E)=0.616 E(BOND)=664.439 E(ANGL)=206.160 | | E(DIHE)=578.736 E(IMPR)=46.331 E(VDW )=1778.248 E(ELEC)=-27976.393 | | E(HARM)=5.736 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=51.156 | | 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= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-24646.714 grad(E)=0.593 E(BOND)=663.936 E(ANGL)=207.195 | | E(DIHE)=579.155 E(IMPR)=47.101 E(VDW )=1777.933 E(ELEC)=-27981.666 | | E(HARM)=7.320 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=50.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-24646.718 grad(E)=0.615 E(BOND)=663.970 E(ANGL)=207.255 | | E(DIHE)=579.172 E(IMPR)=47.132 E(VDW )=1777.923 E(ELEC)=-27981.875 | | E(HARM)=7.388 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=50.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-24649.258 grad(E)=0.591 E(BOND)=663.683 E(ANGL)=208.004 | | E(DIHE)=579.699 E(IMPR)=47.588 E(VDW )=1777.517 E(ELEC)=-27987.131 | | E(HARM)=9.247 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=50.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-24649.265 grad(E)=0.622 E(BOND)=663.749 E(ANGL)=208.073 | | E(DIHE)=579.728 E(IMPR)=47.614 E(VDW )=1777.499 E(ELEC)=-27987.414 | | E(HARM)=9.355 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=50.699 | | 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= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =-24651.515 grad(E)=0.610 E(BOND)=664.311 E(ANGL)=208.835 | | E(DIHE)=580.319 E(IMPR)=47.853 E(VDW )=1776.699 E(ELEC)=-27992.690 | | E(HARM)=11.495 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=50.444 | | 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= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-24651.547 grad(E)=0.543 E(BOND)=664.091 E(ANGL)=208.696 | | E(DIHE)=580.256 E(IMPR)=47.824 E(VDW )=1776.775 E(ELEC)=-27992.135 | | E(HARM)=11.255 E(CDIH)=1.223 E(NCS )=0.000 E(NOE )=50.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-24653.070 grad(E)=0.580 E(BOND)=664.287 E(ANGL)=208.620 | | E(DIHE)=580.540 E(IMPR)=47.845 E(VDW )=1775.607 E(ELEC)=-27994.467 | | E(HARM)=12.764 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=50.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-24653.090 grad(E)=0.520 E(BOND)=664.154 E(ANGL)=208.592 | | E(DIHE)=580.511 E(IMPR)=47.841 E(VDW )=1775.723 E(ELEC)=-27994.228 | | E(HARM)=12.602 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=50.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-24654.684 grad(E)=0.401 E(BOND)=663.934 E(ANGL)=207.935 | | E(DIHE)=580.805 E(IMPR)=47.730 E(VDW )=1774.924 E(ELEC)=-27995.603 | | E(HARM)=13.834 E(CDIH)=1.119 E(NCS )=0.000 E(NOE )=50.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-24654.706 grad(E)=0.449 E(BOND)=664.014 E(ANGL)=207.890 | | E(DIHE)=580.845 E(IMPR)=47.717 E(VDW )=1774.823 E(ELEC)=-27995.787 | | E(HARM)=14.007 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=50.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-24655.727 grad(E)=0.490 E(BOND)=663.900 E(ANGL)=207.995 | | E(DIHE)=581.028 E(IMPR)=47.645 E(VDW )=1773.906 E(ELEC)=-27997.449 | | E(HARM)=15.044 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=50.952 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-24655.747 grad(E)=0.429 E(BOND)=663.819 E(ANGL)=207.955 | | E(DIHE)=581.005 E(IMPR)=47.653 E(VDW )=1774.015 E(ELEC)=-27997.246 | | E(HARM)=14.913 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=50.915 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-24656.828 grad(E)=0.328 E(BOND)=663.239 E(ANGL)=208.592 | | E(DIHE)=581.131 E(IMPR)=47.631 E(VDW )=1773.298 E(ELEC)=-27998.799 | | E(HARM)=15.694 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=51.215 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24656.845 grad(E)=0.370 E(BOND)=663.232 E(ANGL)=208.716 | | E(DIHE)=581.149 E(IMPR)=47.630 E(VDW )=1773.200 E(ELEC)=-27999.020 | | E(HARM)=15.810 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=51.260 | | 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= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-24657.597 grad(E)=0.399 E(BOND)=662.539 E(ANGL)=208.980 | | E(DIHE)=581.324 E(IMPR)=47.754 E(VDW )=1772.940 E(ELEC)=-28000.223 | | E(HARM)=16.425 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=51.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24657.600 grad(E)=0.377 E(BOND)=662.547 E(ANGL)=208.957 | | E(DIHE)=581.315 E(IMPR)=47.747 E(VDW )=1772.953 E(ELEC)=-28000.156 | | E(HARM)=16.390 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=51.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-24658.475 grad(E)=0.315 E(BOND)=662.269 E(ANGL)=209.441 | | E(DIHE)=581.453 E(IMPR)=48.038 E(VDW )=1772.489 E(ELEC)=-28001.938 | | E(HARM)=16.944 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=51.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-24658.497 grad(E)=0.363 E(BOND)=662.298 E(ANGL)=209.567 | | E(DIHE)=581.479 E(IMPR)=48.094 E(VDW )=1772.407 E(ELEC)=-28002.268 | | E(HARM)=17.051 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=51.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24659.212 grad(E)=0.409 E(BOND)=663.097 E(ANGL)=209.513 | | E(DIHE)=581.715 E(IMPR)=48.631 E(VDW )=1771.661 E(ELEC)=-28004.605 | | E(HARM)=17.663 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=51.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-24659.225 grad(E)=0.361 E(BOND)=662.944 E(ANGL)=209.499 | | E(DIHE)=581.687 E(IMPR)=48.567 E(VDW )=1771.746 E(ELEC)=-28004.330 | | E(HARM)=17.588 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=51.766 | | 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= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-24659.969 grad(E)=0.330 E(BOND)=663.672 E(ANGL)=209.100 | | E(DIHE)=581.939 E(IMPR)=49.069 E(VDW )=1771.038 E(ELEC)=-28005.788 | | E(HARM)=18.094 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=51.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5908 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43869 9.74996 -24.33135 velocity [A/ps] : -0.00839 0.00319 0.01625 ang. mom. [amu A/ps] :-112653.18569 -3294.13672 -57487.07273 kin. ener. [Kcal/mol] : 0.12168 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43869 9.74996 -24.33135 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-22925.706 E(kin)=1752.357 temperature=99.506 | | Etotal =-24678.063 grad(E)=0.364 E(BOND)=663.672 E(ANGL)=209.100 | | E(DIHE)=581.939 E(IMPR)=49.069 E(VDW )=1771.038 E(ELEC)=-28005.788 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=51.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-20832.017 E(kin)=1431.081 temperature=81.263 | | Etotal =-22263.098 grad(E)=16.474 E(BOND)=1305.182 E(ANGL)=665.060 | | E(DIHE)=598.624 E(IMPR)=70.089 E(VDW )=1779.274 E(ELEC)=-27166.882 | | E(HARM)=427.603 E(CDIH)=3.392 E(NCS )=0.000 E(NOE )=54.560 | | 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)=-21718.350 E(kin)=1417.975 temperature=80.519 | | Etotal =-23136.325 grad(E)=12.876 E(BOND)=1011.244 E(ANGL)=501.790 | | E(DIHE)=590.377 E(IMPR)=60.208 E(VDW )=1836.762 E(ELEC)=-27546.028 | | E(HARM)=350.690 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=54.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=666.130 E(kin)=174.641 temperature=9.917 | | Etotal =586.968 grad(E)=2.513 E(BOND)=110.977 E(ANGL)=106.262 | | E(DIHE)=5.028 E(IMPR)=6.567 E(VDW )=46.357 E(ELEC)=320.894 | | E(HARM)=142.920 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=1.291 | | 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 811852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-21165.024 E(kin)=1803.902 temperature=102.433 | | Etotal =-22968.926 grad(E)=15.118 E(BOND)=982.773 E(ANGL)=602.110 | | E(DIHE)=623.470 E(IMPR)=68.041 E(VDW )=1856.021 E(ELEC)=-27536.730 | | E(HARM)=377.748 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=53.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20920.151 E(kin)=1830.049 temperature=103.918 | | Etotal =-22750.200 grad(E)=14.706 E(BOND)=1083.525 E(ANGL)=588.829 | | E(DIHE)=615.012 E(IMPR)=72.778 E(VDW )=1793.790 E(ELEC)=-27380.037 | | E(HARM)=416.148 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=55.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.634 E(kin)=154.165 temperature=8.754 | | Etotal =229.566 grad(E)=1.780 E(BOND)=99.643 E(ANGL)=79.593 | | E(DIHE)=7.075 E(IMPR)=4.344 E(VDW )=32.471 E(ELEC)=130.836 | | E(HARM)=28.379 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=2.175 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21319.251 E(kin)=1624.012 temperature=92.218 | | Etotal =-22943.263 grad(E)=13.791 E(BOND)=1047.384 E(ANGL)=545.310 | | E(DIHE)=602.695 E(IMPR)=66.493 E(VDW )=1815.276 E(ELEC)=-27463.033 | | E(HARM)=383.419 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=54.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=627.477 E(kin)=263.789 temperature=14.979 | | Etotal =485.684 grad(E)=2.362 E(BOND)=111.483 E(ANGL)=103.476 | | E(DIHE)=13.762 E(IMPR)=8.397 E(VDW )=45.424 E(ELEC)=258.716 | | E(HARM)=108.106 E(CDIH)=1.004 E(NCS )=0.000 E(NOE )=1.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 811763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-21031.460 E(kin)=1783.020 temperature=101.248 | | Etotal =-22814.480 grad(E)=14.081 E(BOND)=1058.145 E(ANGL)=550.464 | | E(DIHE)=621.918 E(IMPR)=68.276 E(VDW )=1860.138 E(ELEC)=-27439.442 | | E(HARM)=404.645 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=56.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21090.679 E(kin)=1738.579 temperature=98.724 | | Etotal =-22829.258 grad(E)=14.346 E(BOND)=1079.268 E(ANGL)=568.385 | | E(DIHE)=623.670 E(IMPR)=66.110 E(VDW )=1863.819 E(ELEC)=-27495.996 | | E(HARM)=404.771 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=56.400 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.463 E(kin)=108.806 temperature=6.178 | | Etotal =112.103 grad(E)=1.392 E(BOND)=88.583 E(ANGL)=50.567 | | E(DIHE)=1.327 E(IMPR)=1.508 E(VDW )=4.248 E(ELEC)=38.226 | | E(HARM)=15.629 E(CDIH)=0.858 E(NCS )=0.000 E(NOE )=2.030 | | 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)=-21243.060 E(kin)=1662.201 temperature=94.387 | | Etotal =-22905.261 grad(E)=13.976 E(BOND)=1058.012 E(ANGL)=553.001 | | E(DIHE)=609.687 E(IMPR)=66.365 E(VDW )=1831.457 E(ELEC)=-27474.020 | | E(HARM)=390.536 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=55.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=524.383 E(kin)=230.765 temperature=13.104 | | Etotal =405.385 grad(E)=2.106 E(BOND)=105.485 E(ANGL)=90.049 | | E(DIHE)=14.987 E(IMPR)=6.913 E(VDW )=43.649 E(ELEC)=212.958 | | E(HARM)=89.297 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=2.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21137.618 E(kin)=1757.008 temperature=99.771 | | Etotal =-22894.626 grad(E)=13.992 E(BOND)=1032.008 E(ANGL)=538.930 | | E(DIHE)=608.234 E(IMPR)=64.923 E(VDW )=1829.788 E(ELEC)=-27431.361 | | E(HARM)=402.693 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=57.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21078.490 E(kin)=1780.025 temperature=101.078 | | Etotal =-22858.515 grad(E)=14.360 E(BOND)=1057.829 E(ANGL)=561.596 | | E(DIHE)=614.822 E(IMPR)=69.072 E(VDW )=1836.708 E(ELEC)=-27468.327 | | E(HARM)=408.906 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=56.662 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.887 E(kin)=73.462 temperature=4.171 | | Etotal =75.824 grad(E)=0.803 E(BOND)=62.195 E(ANGL)=28.106 | | E(DIHE)=3.084 E(IMPR)=1.823 E(VDW )=22.883 E(ELEC)=37.484 | | E(HARM)=3.788 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=1.508 | | 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)=-21201.917 E(kin)=1691.657 temperature=96.060 | | Etotal =-22893.575 grad(E)=14.072 E(BOND)=1057.966 E(ANGL)=555.150 | | E(DIHE)=610.971 E(IMPR)=67.042 E(VDW )=1832.770 E(ELEC)=-27472.597 | | E(HARM)=395.129 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=55.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=459.963 E(kin)=209.503 temperature=11.897 | | Etotal =353.694 grad(E)=1.875 E(BOND)=96.501 E(ANGL)=79.328 | | E(DIHE)=13.258 E(IMPR)=6.168 E(VDW )=39.560 E(ELEC)=185.393 | | E(HARM)=77.765 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=1.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43868 9.74896 -24.33132 velocity [A/ps] : 0.01653 -0.01805 0.02160 ang. mom. [amu A/ps] : -58178.56037 30064.75031 89871.30100 kin. ener. [Kcal/mol] : 0.37609 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43868 9.74896 -24.33132 velocity [A/ps] : -0.01363 0.00866 -0.01345 ang. mom. [amu A/ps] : 300758.10329 -91391.01215 201386.40666 kin. ener. [Kcal/mol] : 0.15593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43868 9.74896 -24.33132 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19759.953 E(kin)=3537.366 temperature=200.867 | | Etotal =-23297.319 grad(E)=13.627 E(BOND)=1032.008 E(ANGL)=538.930 | | E(DIHE)=608.234 E(IMPR)=64.923 E(VDW )=1829.788 E(ELEC)=-27431.361 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=57.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17165.644 E(kin)=3269.470 temperature=185.655 | | Etotal =-20435.114 grad(E)=22.793 E(BOND)=1775.738 E(ANGL)=1031.209 | | E(DIHE)=620.288 E(IMPR)=93.976 E(VDW )=1797.065 E(ELEC)=-26610.501 | | E(HARM)=792.906 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=59.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18210.926 E(kin)=3095.234 temperature=175.761 | | Etotal =-21306.160 grad(E)=20.259 E(BOND)=1504.238 E(ANGL)=888.184 | | E(DIHE)=614.499 E(IMPR)=80.708 E(VDW )=1869.596 E(ELEC)=-27012.327 | | E(HARM)=682.557 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=59.774 | | 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)=852.650 E(kin)=232.063 temperature=13.178 | | Etotal =725.805 grad(E)=1.878 E(BOND)=131.308 E(ANGL)=115.219 | | E(DIHE)=4.168 E(IMPR)=7.970 E(VDW )=56.682 E(ELEC)=313.698 | | E(HARM)=268.123 E(CDIH)=2.163 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 | ------------------------------------------------------------------------------- NBONDS: found 811073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17501.428 E(kin)=3594.938 temperature=204.136 | | Etotal =-21096.366 grad(E)=21.976 E(BOND)=1553.159 E(ANGL)=999.990 | | E(DIHE)=624.562 E(IMPR)=80.936 E(VDW )=1924.078 E(ELEC)=-27085.040 | | E(HARM)=744.350 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=57.193 | | 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)=-17253.834 E(kin)=3587.209 temperature=203.697 | | Etotal =-20841.043 grad(E)=21.838 E(BOND)=1634.477 E(ANGL)=987.412 | | E(DIHE)=622.840 E(IMPR)=88.298 E(VDW )=1866.581 E(ELEC)=-26875.074 | | E(HARM)=768.478 E(CDIH)=7.109 E(NCS )=0.000 E(NOE )=58.836 | | 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)=147.579 E(kin)=128.678 temperature=7.307 | | Etotal =211.321 grad(E)=1.070 E(BOND)=91.584 E(ANGL)=76.131 | | E(DIHE)=1.250 E(IMPR)=4.356 E(VDW )=41.955 E(ELEC)=159.931 | | E(HARM)=16.886 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=4.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17732.380 E(kin)=3341.222 temperature=189.729 | | Etotal =-21073.601 grad(E)=21.048 E(BOND)=1569.358 E(ANGL)=937.798 | | E(DIHE)=618.670 E(IMPR)=84.503 E(VDW )=1868.089 E(ELEC)=-26943.700 | | E(HARM)=725.517 E(CDIH)=6.859 E(NCS )=0.000 E(NOE )=59.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=776.790 E(kin)=309.379 temperature=17.568 | | Etotal =582.931 grad(E)=1.720 E(BOND)=130.596 E(ANGL)=109.532 | | E(DIHE)=5.183 E(IMPR)=7.460 E(VDW )=49.888 E(ELEC)=258.267 | | E(HARM)=194.764 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=3.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17298.090 E(kin)=3433.168 temperature=194.950 | | Etotal =-20731.259 grad(E)=21.849 E(BOND)=1653.435 E(ANGL)=984.460 | | E(DIHE)=624.827 E(IMPR)=82.237 E(VDW )=1854.370 E(ELEC)=-26804.520 | | E(HARM)=796.704 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=68.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17448.100 E(kin)=3483.247 temperature=197.794 | | Etotal =-20931.347 grad(E)=21.513 E(BOND)=1612.671 E(ANGL)=958.362 | | E(DIHE)=627.936 E(IMPR)=80.000 E(VDW )=1846.896 E(ELEC)=-26897.700 | | E(HARM)=773.102 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=60.418 | | 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)=67.838 E(kin)=99.708 temperature=5.662 | | Etotal =131.908 grad(E)=0.952 E(BOND)=87.320 E(ANGL)=54.468 | | E(DIHE)=1.946 E(IMPR)=1.792 E(VDW )=24.815 E(ELEC)=88.551 | | E(HARM)=18.663 E(CDIH)=1.554 E(NCS )=0.000 E(NOE )=4.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17637.620 E(kin)=3388.563 temperature=192.417 | | Etotal =-21026.183 grad(E)=21.203 E(BOND)=1583.796 E(ANGL)=944.653 | | E(DIHE)=621.759 E(IMPR)=83.002 E(VDW )=1861.024 E(ELEC)=-26928.367 | | E(HARM)=741.379 E(CDIH)=6.896 E(NCS )=0.000 E(NOE )=59.676 | | 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 150 steps ----------------------- | E(kin)+E(total)=649.432 E(kin)=267.594 temperature=15.195 | | Etotal =486.658 grad(E)=1.524 E(BOND)=119.702 E(ANGL)=95.294 | | E(DIHE)=6.185 E(IMPR)=6.533 E(VDW )=44.320 E(ELEC)=218.064 | | E(HARM)=160.960 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=3.648 | | 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 811660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17493.427 E(kin)=3748.593 temperature=212.861 | | Etotal =-21242.020 grad(E)=20.433 E(BOND)=1481.616 E(ANGL)=876.435 | | E(DIHE)=616.034 E(IMPR)=79.242 E(VDW )=1880.407 E(ELEC)=-26987.606 | | E(HARM)=748.836 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=57.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17357.142 E(kin)=3563.311 temperature=202.340 | | Etotal =-20920.454 grad(E)=21.624 E(BOND)=1612.710 E(ANGL)=975.378 | | E(DIHE)=618.148 E(IMPR)=83.165 E(VDW )=1882.637 E(ELEC)=-26939.170 | | E(HARM)=778.581 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=61.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.452 E(kin)=77.539 temperature=4.403 | | Etotal =110.366 grad(E)=0.675 E(BOND)=82.674 E(ANGL)=42.845 | | E(DIHE)=3.223 E(IMPR)=2.968 E(VDW )=16.612 E(ELEC)=99.308 | | E(HARM)=9.145 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=4.720 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17567.500 E(kin)=3432.250 temperature=194.898 | | Etotal =-20999.751 grad(E)=21.308 E(BOND)=1591.024 E(ANGL)=952.334 | | E(DIHE)=620.856 E(IMPR)=83.042 E(VDW )=1866.427 E(ELEC)=-26931.068 | | E(HARM)=750.679 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=60.147 | | 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)=576.181 E(kin)=246.848 temperature=14.017 | | Etotal =427.514 grad(E)=1.374 E(BOND)=112.303 E(ANGL)=86.294 | | E(DIHE)=5.808 E(IMPR)=5.849 E(VDW )=40.371 E(ELEC)=195.324 | | E(HARM)=140.397 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=4.027 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43731 9.74660 -24.33206 velocity [A/ps] : -0.01458 0.00598 -0.01453 ang. mom. [amu A/ps] : 55329.86000-147039.74125 -39395.51355 kin. ener. [Kcal/mol] : 0.16214 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43731 9.74660 -24.33206 velocity [A/ps] : -0.03139 -0.02059 -0.07619 ang. mom. [amu A/ps] :-265486.02844 -909.54965 -40601.37755 kin. ener. [Kcal/mol] : 2.54677 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43731 9.74660 -24.33206 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16713.526 E(kin)=5277.330 temperature=299.670 | | Etotal =-21990.856 grad(E)=19.946 E(BOND)=1481.616 E(ANGL)=876.435 | | E(DIHE)=616.034 E(IMPR)=79.242 E(VDW )=1880.407 E(ELEC)=-26987.606 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=57.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13409.680 E(kin)=5071.811 temperature=287.999 | | Etotal =-18481.491 grad(E)=27.771 E(BOND)=2357.005 E(ANGL)=1448.920 | | E(DIHE)=632.401 E(IMPR)=107.512 E(VDW )=1798.829 E(ELEC)=-26117.046 | | E(HARM)=1214.662 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=67.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14776.091 E(kin)=4740.161 temperature=269.167 | | Etotal =-19516.252 grad(E)=25.680 E(BOND)=2027.873 E(ANGL)=1279.375 | | E(DIHE)=620.159 E(IMPR)=92.105 E(VDW )=1892.983 E(ELEC)=-26526.081 | | E(HARM)=1024.551 E(CDIH)=8.058 E(NCS )=0.000 E(NOE )=64.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1090.930 E(kin)=273.800 temperature=15.548 | | Etotal =942.321 grad(E)=1.822 E(BOND)=164.293 E(ANGL)=141.167 | | E(DIHE)=4.305 E(IMPR)=9.245 E(VDW )=77.150 E(ELEC)=367.030 | | E(HARM)=415.728 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=5.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13666.175 E(kin)=5302.198 temperature=301.082 | | Etotal =-18968.373 grad(E)=28.181 E(BOND)=2202.125 E(ANGL)=1449.402 | | E(DIHE)=641.375 E(IMPR)=101.006 E(VDW )=1904.779 E(ELEC)=-26455.730 | | E(HARM)=1114.502 E(CDIH)=13.146 E(NCS )=0.000 E(NOE )=61.022 | | 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)=-13443.276 E(kin)=5333.997 temperature=302.888 | | Etotal =-18777.273 grad(E)=27.512 E(BOND)=2211.985 E(ANGL)=1412.995 | | E(DIHE)=633.949 E(IMPR)=103.686 E(VDW )=1860.757 E(ELEC)=-26209.278 | | E(HARM)=1133.672 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=66.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.741 E(kin)=130.060 temperature=7.385 | | Etotal =194.900 grad(E)=1.029 E(BOND)=112.004 E(ANGL)=88.097 | | E(DIHE)=4.470 E(IMPR)=3.410 E(VDW )=29.512 E(ELEC)=149.204 | | E(HARM)=27.397 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=2.348 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14109.683 E(kin)=5037.079 temperature=286.027 | | Etotal =-19146.763 grad(E)=26.596 E(BOND)=2119.929 E(ANGL)=1346.185 | | E(DIHE)=627.054 E(IMPR)=97.896 E(VDW )=1876.870 E(ELEC)=-26367.679 | | E(HARM)=1079.112 E(CDIH)=8.323 E(NCS )=0.000 E(NOE )=65.549 | | 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)=1022.845 E(kin)=366.198 temperature=20.794 | | Etotal =774.274 grad(E)=1.740 E(BOND)=168.056 E(ANGL)=135.308 | | E(DIHE)=8.173 E(IMPR)=9.060 E(VDW )=60.590 E(ELEC)=321.834 | | E(HARM)=299.612 E(CDIH)=2.605 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 | ------------------------------------------------------------------------------- NBONDS: found 810668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13591.707 E(kin)=5184.693 temperature=294.409 | | Etotal =-18776.399 grad(E)=27.812 E(BOND)=2191.165 E(ANGL)=1437.331 | | E(DIHE)=641.025 E(IMPR)=100.910 E(VDW )=1957.326 E(ELEC)=-26331.098 | | E(HARM)=1148.602 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=69.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13676.902 E(kin)=5266.207 temperature=299.038 | | Etotal =-18943.109 grad(E)=27.183 E(BOND)=2176.796 E(ANGL)=1395.230 | | E(DIHE)=639.576 E(IMPR)=98.327 E(VDW )=1927.815 E(ELEC)=-26377.223 | | E(HARM)=1123.312 E(CDIH)=8.892 E(NCS )=0.000 E(NOE )=64.166 | | 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)=37.042 E(kin)=110.458 temperature=6.272 | | Etotal =122.133 grad(E)=0.996 E(BOND)=110.033 E(ANGL)=77.346 | | E(DIHE)=2.494 E(IMPR)=2.449 E(VDW )=26.681 E(ELEC)=80.362 | | E(HARM)=21.719 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=3.042 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13965.423 E(kin)=5113.455 temperature=290.364 | | Etotal =-19078.878 grad(E)=26.792 E(BOND)=2138.885 E(ANGL)=1362.533 | | E(DIHE)=631.228 E(IMPR)=98.040 E(VDW )=1893.851 E(ELEC)=-26370.861 | | E(HARM)=1093.845 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=65.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=859.974 E(kin)=324.244 temperature=18.412 | | Etotal =643.316 grad(E)=1.557 E(BOND)=153.567 E(ANGL)=121.385 | | E(DIHE)=9.025 E(IMPR)=7.534 E(VDW )=57.109 E(ELEC)=266.879 | | E(HARM)=245.838 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=3.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13807.389 E(kin)=5513.179 temperature=313.062 | | Etotal =-19320.568 grad(E)=25.363 E(BOND)=2004.519 E(ANGL)=1294.421 | | E(DIHE)=632.737 E(IMPR)=92.991 E(VDW )=1940.990 E(ELEC)=-26437.489 | | E(HARM)=1080.533 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=62.233 | | 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)=-13684.694 E(kin)=5325.894 temperature=302.427 | | Etotal =-19010.588 grad(E)=27.134 E(BOND)=2174.266 E(ANGL)=1387.356 | | E(DIHE)=637.062 E(IMPR)=96.950 E(VDW )=1932.611 E(ELEC)=-26421.616 | | E(HARM)=1110.490 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=62.902 | | 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)=64.510 E(kin)=101.023 temperature=5.737 | | Etotal =122.421 grad(E)=0.931 E(BOND)=117.808 E(ANGL)=65.693 | | E(DIHE)=3.292 E(IMPR)=3.432 E(VDW )=11.571 E(ELEC)=83.481 | | E(HARM)=18.168 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=4.484 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13895.241 E(kin)=5166.565 temperature=293.380 | | Etotal =-19061.806 grad(E)=26.877 E(BOND)=2147.730 E(ANGL)=1368.739 | | E(DIHE)=632.686 E(IMPR)=97.767 E(VDW )=1903.541 E(ELEC)=-26383.549 | | E(HARM)=1098.006 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=64.541 | | 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 200 steps ----------------------- | E(kin)+E(total)=755.303 E(kin)=299.773 temperature=17.022 | | Etotal =561.260 grad(E)=1.435 E(BOND)=146.259 E(ANGL)=110.657 | | E(DIHE)=8.377 E(IMPR)=6.763 E(VDW )=52.548 E(ELEC)=235.889 | | E(HARM)=213.217 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=4.185 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43810 9.74839 -24.33675 velocity [A/ps] : -0.02433 -0.01612 0.00034 ang. mom. [amu A/ps] : -91104.11094 61278.82876 -10810.06960 kin. ener. [Kcal/mol] : 0.30064 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43810 9.74839 -24.33675 velocity [A/ps] : 0.04777 0.02754 0.01424 ang. mom. [amu A/ps] : 80780.25468-378193.09538-175672.79341 kin. ener. [Kcal/mol] : 1.14493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43810 9.74839 -24.33675 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13335.810 E(kin)=7065.290 temperature=401.198 | | Etotal =-20401.101 grad(E)=24.824 E(BOND)=2004.519 E(ANGL)=1294.421 | | E(DIHE)=632.737 E(IMPR)=92.991 E(VDW )=1940.990 E(ELEC)=-26437.489 | | E(HARM)=0.000 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=62.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9582.191 E(kin)=6791.293 temperature=385.639 | | Etotal =-16373.484 grad(E)=31.988 E(BOND)=2939.186 E(ANGL)=1846.843 | | E(DIHE)=638.023 E(IMPR)=114.311 E(VDW )=1795.775 E(ELEC)=-25436.018 | | E(HARM)=1633.048 E(CDIH)=17.915 E(NCS )=0.000 E(NOE )=77.432 | | 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)=-11174.165 E(kin)=6424.338 temperature=364.802 | | Etotal =-17598.504 grad(E)=29.755 E(BOND)=2518.039 E(ANGL)=1655.214 | | E(DIHE)=636.014 E(IMPR)=102.645 E(VDW )=1902.157 E(ELEC)=-25834.147 | | E(HARM)=1341.145 E(CDIH)=10.765 E(NCS )=0.000 E(NOE )=69.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1267.331 E(kin)=309.321 temperature=17.565 | | Etotal =1122.383 grad(E)=1.667 E(BOND)=183.825 E(ANGL)=142.837 | | E(DIHE)=3.530 E(IMPR)=6.453 E(VDW )=103.476 E(ELEC)=399.454 | | E(HARM)=554.723 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=5.537 | | 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 810034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9970.708 E(kin)=7145.290 temperature=405.741 | | Etotal =-17115.997 grad(E)=31.492 E(BOND)=2677.568 E(ANGL)=1839.046 | | E(DIHE)=649.108 E(IMPR)=107.682 E(VDW )=1903.933 E(ELEC)=-25832.045 | | E(HARM)=1456.368 E(CDIH)=12.117 E(NCS )=0.000 E(NOE )=70.225 | | 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)=-9666.946 E(kin)=7119.055 temperature=404.251 | | Etotal =-16786.001 grad(E)=31.447 E(BOND)=2727.854 E(ANGL)=1801.909 | | E(DIHE)=646.211 E(IMPR)=107.212 E(VDW )=1885.675 E(ELEC)=-25537.417 | | E(HARM)=1504.573 E(CDIH)=11.727 E(NCS )=0.000 E(NOE )=66.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.476 E(kin)=126.484 temperature=7.182 | | Etotal =228.917 grad(E)=0.798 E(BOND)=104.875 E(ANGL)=73.082 | | E(DIHE)=4.876 E(IMPR)=2.807 E(VDW )=32.189 E(ELEC)=160.000 | | E(HARM)=51.377 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=5.869 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10420.555 E(kin)=6771.697 temperature=384.526 | | Etotal =-17192.252 grad(E)=30.601 E(BOND)=2622.947 E(ANGL)=1728.561 | | E(DIHE)=641.113 E(IMPR)=104.929 E(VDW )=1893.916 E(ELEC)=-25685.782 | | E(HARM)=1422.859 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=67.959 | | 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 100 steps ----------------------- | E(kin)+E(total)=1175.978 E(kin)=420.115 temperature=23.856 | | Etotal =906.153 grad(E)=1.557 E(BOND)=182.759 E(ANGL)=135.098 | | E(DIHE)=6.642 E(IMPR)=5.475 E(VDW )=77.069 E(ELEC)=338.517 | | E(HARM)=402.313 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9846.369 E(kin)=6910.153 temperature=392.389 | | Etotal =-16756.521 grad(E)=31.676 E(BOND)=2719.545 E(ANGL)=1808.337 | | E(DIHE)=657.811 E(IMPR)=110.281 E(VDW )=1919.952 E(ELEC)=-25627.618 | | E(HARM)=1575.662 E(CDIH)=13.371 E(NCS )=0.000 E(NOE )=66.137 | | 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)=-9956.720 E(kin)=7016.587 temperature=398.432 | | Etotal =-16973.307 grad(E)=31.132 E(BOND)=2676.704 E(ANGL)=1776.938 | | E(DIHE)=654.068 E(IMPR)=107.824 E(VDW )=1935.348 E(ELEC)=-25732.851 | | E(HARM)=1525.633 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=71.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.473 E(kin)=93.319 temperature=5.299 | | Etotal =118.586 grad(E)=0.602 E(BOND)=96.679 E(ANGL)=51.949 | | E(DIHE)=2.498 E(IMPR)=1.972 E(VDW )=23.750 E(ELEC)=68.001 | | E(HARM)=36.478 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=3.245 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10265.944 E(kin)=6853.327 temperature=389.162 | | Etotal =-17119.270 grad(E)=30.778 E(BOND)=2640.866 E(ANGL)=1744.687 | | E(DIHE)=645.431 E(IMPR)=105.894 E(VDW )=1907.727 E(ELEC)=-25701.472 | | E(HARM)=1457.117 E(CDIH)=11.448 E(NCS )=0.000 E(NOE )=69.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=985.382 E(kin)=365.916 temperature=20.778 | | Etotal =750.166 grad(E)=1.341 E(BOND)=161.323 E(ANGL)=116.565 | | E(DIHE)=8.294 E(IMPR)=4.810 E(VDW )=67.300 E(ELEC)=280.053 | | E(HARM)=332.708 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=5.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10036.892 E(kin)=7312.143 temperature=415.215 | | Etotal =-17349.035 grad(E)=29.607 E(BOND)=2482.402 E(ANGL)=1683.256 | | E(DIHE)=642.255 E(IMPR)=123.715 E(VDW )=1954.863 E(ELEC)=-25758.989 | | E(HARM)=1433.762 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=81.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9909.237 E(kin)=7084.296 temperature=402.277 | | Etotal =-16993.533 grad(E)=31.091 E(BOND)=2674.515 E(ANGL)=1768.732 | | E(DIHE)=648.597 E(IMPR)=114.366 E(VDW )=1946.579 E(ELEC)=-25752.293 | | E(HARM)=1522.241 E(CDIH)=11.188 E(NCS )=0.000 E(NOE )=72.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.660 E(kin)=96.134 temperature=5.459 | | Etotal =130.397 grad(E)=0.639 E(BOND)=110.653 E(ANGL)=48.071 | | E(DIHE)=3.542 E(IMPR)=5.158 E(VDW )=39.157 E(ELEC)=107.130 | | E(HARM)=40.930 E(CDIH)=3.401 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 200 steps ----------------------------- | E(kin)+E(total)=-10176.767 E(kin)=6911.069 temperature=392.441 | | Etotal =-17087.836 grad(E)=30.856 E(BOND)=2649.278 E(ANGL)=1750.698 | | E(DIHE)=646.223 E(IMPR)=108.012 E(VDW )=1917.440 E(ELEC)=-25714.177 | | E(HARM)=1473.398 E(CDIH)=11.383 E(NCS )=0.000 E(NOE )=69.909 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=868.078 E(kin)=335.758 temperature=19.066 | | Etotal =655.192 grad(E)=1.212 E(BOND)=150.971 E(ANGL)=104.291 | | E(DIHE)=7.524 E(IMPR)=6.121 E(VDW )=63.744 E(ELEC)=249.351 | | E(HARM)=290.232 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=5.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43726 9.74685 -24.33577 velocity [A/ps] : 0.01021 -0.05388 -0.05352 ang. mom. [amu A/ps] : 234096.09046 37671.44689 198927.18080 kin. ener. [Kcal/mol] : 2.07264 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2295 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43726 9.74685 -24.33577 velocity [A/ps] : -0.03855 -0.01265 0.01634 ang. mom. [amu A/ps] : 68426.04438-381380.00220-461925.28644 kin. ener. [Kcal/mol] : 0.67532 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43726 9.74685 -24.33577 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10062.506 E(kin)=8720.290 temperature=495.176 | | Etotal =-18782.796 grad(E)=29.089 E(BOND)=2482.402 E(ANGL)=1683.256 | | E(DIHE)=642.255 E(IMPR)=123.715 E(VDW )=1954.863 E(ELEC)=-25758.989 | | E(HARM)=0.000 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=81.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5795.360 E(kin)=8580.231 temperature=487.223 | | Etotal =-14375.591 grad(E)=35.598 E(BOND)=3448.472 E(ANGL)=2266.655 | | E(DIHE)=670.201 E(IMPR)=139.279 E(VDW )=1633.550 E(ELEC)=-24670.946 | | E(HARM)=2048.310 E(CDIH)=13.433 E(NCS )=0.000 E(NOE )=75.455 | | 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)=-7628.528 E(kin)=8102.600 temperature=460.101 | | Etotal =-15731.128 grad(E)=33.317 E(BOND)=3022.803 E(ANGL)=2083.220 | | E(DIHE)=654.035 E(IMPR)=123.922 E(VDW )=1863.009 E(ELEC)=-25207.141 | | E(HARM)=1641.126 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=74.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1429.310 E(kin)=322.976 temperature=18.340 | | Etotal =1270.058 grad(E)=1.556 E(BOND)=195.263 E(ANGL)=166.710 | | E(DIHE)=6.763 E(IMPR)=13.426 E(VDW )=159.455 E(ELEC)=406.319 | | E(HARM)=703.991 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=3.635 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 809053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5962.515 E(kin)=8908.666 temperature=505.873 | | Etotal =-14871.181 grad(E)=35.461 E(BOND)=3212.470 E(ANGL)=2335.407 | | E(DIHE)=667.636 E(IMPR)=139.089 E(VDW )=2009.417 E(ELEC)=-25142.498 | | E(HARM)=1818.166 E(CDIH)=15.670 E(NCS )=0.000 E(NOE )=73.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5769.405 E(kin)=8842.206 temperature=502.099 | | Etotal =-14611.611 grad(E)=35.216 E(BOND)=3286.080 E(ANGL)=2279.622 | | E(DIHE)=669.706 E(IMPR)=137.801 E(VDW )=1810.103 E(ELEC)=-24758.005 | | E(HARM)=1873.691 E(CDIH)=14.850 E(NCS )=0.000 E(NOE )=74.541 | | 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)=88.758 E(kin)=125.902 temperature=7.149 | | Etotal =171.288 grad(E)=0.638 E(BOND)=102.050 E(ANGL)=67.697 | | E(DIHE)=1.769 E(IMPR)=5.268 E(VDW )=99.684 E(ELEC)=174.864 | | E(HARM)=56.252 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6698.966 E(kin)=8472.403 temperature=481.100 | | Etotal =-15171.369 grad(E)=34.266 E(BOND)=3154.442 E(ANGL)=2181.421 | | E(DIHE)=661.871 E(IMPR)=130.861 E(VDW )=1836.556 E(ELEC)=-24982.573 | | E(HARM)=1757.409 E(CDIH)=14.173 E(NCS )=0.000 E(NOE )=74.471 | | 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 100 steps ----------------------- | E(kin)+E(total)=1374.586 E(kin)=443.663 temperature=25.193 | | Etotal =1065.140 grad(E)=1.522 E(BOND)=203.960 E(ANGL)=160.720 | | E(DIHE)=9.264 E(IMPR)=12.336 E(VDW )=135.577 E(ELEC)=385.054 | | E(HARM)=512.743 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=3.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5995.369 E(kin)=8664.417 temperature=492.003 | | Etotal =-14659.785 grad(E)=35.042 E(BOND)=3254.270 E(ANGL)=2344.752 | | E(DIHE)=659.219 E(IMPR)=141.269 E(VDW )=1879.746 E(ELEC)=-24901.203 | | E(HARM)=1861.713 E(CDIH)=17.258 E(NCS )=0.000 E(NOE )=83.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6050.227 E(kin)=8802.203 temperature=499.827 | | Etotal =-14852.430 grad(E)=34.971 E(BOND)=3253.452 E(ANGL)=2228.342 | | E(DIHE)=664.839 E(IMPR)=125.914 E(VDW )=1972.672 E(ELEC)=-25022.751 | | E(HARM)=1831.381 E(CDIH)=14.000 E(NCS )=0.000 E(NOE )=79.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.307 E(kin)=117.292 temperature=6.660 | | Etotal =120.321 grad(E)=0.654 E(BOND)=96.476 E(ANGL)=75.473 | | E(DIHE)=3.628 E(IMPR)=7.350 E(VDW )=52.084 E(ELEC)=77.615 | | E(HARM)=11.035 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=8.297 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6482.720 E(kin)=8582.336 temperature=487.342 | | Etotal =-15065.056 grad(E)=34.501 E(BOND)=3187.445 E(ANGL)=2197.061 | | E(DIHE)=662.860 E(IMPR)=129.212 E(VDW )=1881.928 E(ELEC)=-24995.966 | | E(HARM)=1782.066 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=76.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1163.453 E(kin)=399.976 temperature=22.712 | | Etotal =885.313 grad(E)=1.340 E(BOND)=181.698 E(ANGL)=140.031 | | E(DIHE)=7.973 E(IMPR)=11.175 E(VDW )=131.437 E(ELEC)=318.137 | | E(HARM)=420.151 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=6.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6073.863 E(kin)=9103.383 temperature=516.930 | | Etotal =-15177.245 grad(E)=33.524 E(BOND)=3074.009 E(ANGL)=2183.063 | | E(DIHE)=651.465 E(IMPR)=121.482 E(VDW )=1903.773 E(ELEC)=-24952.656 | | E(HARM)=1755.214 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=75.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5992.630 E(kin)=8828.987 temperature=501.348 | | Etotal =-14821.617 grad(E)=35.009 E(BOND)=3251.903 E(ANGL)=2257.200 | | E(DIHE)=655.897 E(IMPR)=134.172 E(VDW )=1910.460 E(ELEC)=-24994.816 | | E(HARM)=1867.504 E(CDIH)=14.345 E(NCS )=0.000 E(NOE )=81.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.329 E(kin)=125.747 temperature=7.140 | | Etotal =140.877 grad(E)=0.772 E(BOND)=120.842 E(ANGL)=66.749 | | E(DIHE)=2.862 E(IMPR)=8.648 E(VDW )=34.073 E(ELEC)=94.223 | | E(HARM)=41.118 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=3.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6360.197 E(kin)=8643.999 temperature=490.844 | | Etotal =-15004.196 grad(E)=34.628 E(BOND)=3203.559 E(ANGL)=2212.096 | | E(DIHE)=661.119 E(IMPR)=130.452 E(VDW )=1889.061 E(ELEC)=-24995.678 | | E(HARM)=1803.426 E(CDIH)=14.173 E(NCS )=0.000 E(NOE )=77.595 | | 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 200 steps ----------------------- | E(kin)+E(total)=1030.071 E(kin)=367.893 temperature=20.891 | | Etotal =777.115 grad(E)=1.243 E(BOND)=170.852 E(ANGL)=128.446 | | E(DIHE)=7.669 E(IMPR)=10.816 E(VDW )=115.757 E(ELEC)=279.514 | | E(HARM)=366.315 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=6.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.02754 0.00661 0.00986 ang. mom. [amu A/ps] : 36101.04097 -45671.41129 223451.60225 kin. ener. [Kcal/mol] : 0.31746 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: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 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= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.04606 0.03248 0.01304 ang. mom. [amu A/ps] : 138261.13301 166975.16653 102675.15315 kin. ener. [Kcal/mol] : 1.18140 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/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 14986 exclusions, 5043 interactions(1-4) and 9943 GB exclusions NBONDS: found 809297 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)=-6744.514 E(kin)=8885.016 temperature=504.530 | | Etotal =-15629.529 grad(E)=33.078 E(BOND)=3074.009 E(ANGL)=2183.063 | | E(DIHE)=1954.394 E(IMPR)=121.482 E(VDW )=1903.773 E(ELEC)=-24952.656 | | E(HARM)=0.000 E(CDIH)=11.235 E(NCS )=0.000 E(NOE )=75.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5577.456 E(kin)=8573.557 temperature=486.844 | | Etotal =-14151.013 grad(E)=35.152 E(BOND)=3254.670 E(ANGL)=2399.917 | | E(DIHE)=1834.803 E(IMPR)=153.438 E(VDW )=1574.642 E(ELEC)=-23475.907 | | E(HARM)=0.000 E(CDIH)=20.643 E(NCS )=0.000 E(NOE )=86.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6221.448 E(kin)=8655.811 temperature=491.515 | | Etotal =-14877.259 grad(E)=33.958 E(BOND)=3136.454 E(ANGL)=2283.309 | | E(DIHE)=1877.931 E(IMPR)=142.497 E(VDW )=1902.784 E(ELEC)=-24325.704 | | E(HARM)=0.000 E(CDIH)=18.142 E(NCS )=0.000 E(NOE )=87.328 | | 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)=396.393 E(kin)=102.683 temperature=5.831 | | Etotal =428.071 grad(E)=0.572 E(BOND)=89.092 E(ANGL)=77.529 | | E(DIHE)=30.400 E(IMPR)=8.679 E(VDW )=197.164 E(ELEC)=506.886 | | E(HARM)=0.000 E(CDIH)=4.818 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 803910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4741.876 E(kin)=8674.252 temperature=492.562 | | Etotal =-13416.127 grad(E)=35.703 E(BOND)=3147.063 E(ANGL)=2605.101 | | E(DIHE)=1852.285 E(IMPR)=159.456 E(VDW )=765.730 E(ELEC)=-22051.621 | | E(HARM)=0.000 E(CDIH)=15.647 E(NCS )=0.000 E(NOE )=90.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5151.750 E(kin)=8706.369 temperature=494.385 | | Etotal =-13858.119 grad(E)=34.950 E(BOND)=3215.306 E(ANGL)=2456.087 | | E(DIHE)=1830.761 E(IMPR)=169.297 E(VDW )=1080.019 E(ELEC)=-22711.072 | | E(HARM)=0.000 E(CDIH)=17.512 E(NCS )=0.000 E(NOE )=83.971 | | 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 50 steps ----------------------- | E(kin)+E(total)=243.684 E(kin)=90.462 temperature=5.137 | | Etotal =262.250 grad(E)=0.387 E(BOND)=90.446 E(ANGL)=68.467 | | E(DIHE)=12.882 E(IMPR)=9.367 E(VDW )=242.205 E(ELEC)=415.554 | | E(HARM)=0.000 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=6.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5686.599 E(kin)=8681.090 temperature=492.950 | | Etotal =-14367.689 grad(E)=34.454 E(BOND)=3175.880 E(ANGL)=2369.698 | | E(DIHE)=1854.346 E(IMPR)=155.897 E(VDW )=1491.402 E(ELEC)=-23518.388 | | E(HARM)=0.000 E(CDIH)=17.827 E(NCS )=0.000 E(NOE )=85.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=627.948 E(kin)=100.013 temperature=5.679 | | Etotal =621.025 grad(E)=0.696 E(BOND)=98.048 E(ANGL)=113.192 | | E(DIHE)=33.186 E(IMPR)=16.158 E(VDW )=466.909 E(ELEC)=930.896 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=7.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4257.477 E(kin)=8820.344 temperature=500.857 | | Etotal =-13077.821 grad(E)=35.750 E(BOND)=3185.417 E(ANGL)=2613.981 | | E(DIHE)=1842.447 E(IMPR)=170.582 E(VDW )=499.818 E(ELEC)=-21496.522 | | E(HARM)=0.000 E(CDIH)=19.175 E(NCS )=0.000 E(NOE )=87.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4472.680 E(kin)=8750.575 temperature=496.896 | | Etotal =-13223.255 grad(E)=35.550 E(BOND)=3286.413 E(ANGL)=2572.602 | | E(DIHE)=1857.896 E(IMPR)=172.715 E(VDW )=619.122 E(ELEC)=-21835.973 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=84.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.139 E(kin)=85.618 temperature=4.862 | | Etotal =129.979 grad(E)=0.434 E(BOND)=68.609 E(ANGL)=40.778 | | E(DIHE)=10.441 E(IMPR)=5.850 E(VDW )=103.637 E(ELEC)=186.999 | | E(HARM)=0.000 E(CDIH)=3.688 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 150 steps ----------------------------- | E(kin)+E(total)=-5281.959 E(kin)=8704.252 temperature=494.265 | | Etotal =-13986.211 grad(E)=34.819 E(BOND)=3212.724 E(ANGL)=2437.333 | | E(DIHE)=1855.529 E(IMPR)=161.503 E(VDW )=1200.642 E(ELEC)=-22957.583 | | E(HARM)=0.000 E(CDIH)=18.233 E(NCS )=0.000 E(NOE )=85.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=771.210 E(kin)=100.920 temperature=5.731 | | Etotal =744.175 grad(E)=0.808 E(BOND)=103.407 E(ANGL)=135.073 | | E(DIHE)=27.809 E(IMPR)=15.758 E(VDW )=563.914 E(ELEC)=1103.799 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=7.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4179.782 E(kin)=8827.145 temperature=501.244 | | Etotal =-13006.927 grad(E)=35.842 E(BOND)=3177.156 E(ANGL)=2624.454 | | E(DIHE)=1837.961 E(IMPR)=191.410 E(VDW )=536.272 E(ELEC)=-21499.830 | | E(HARM)=0.000 E(CDIH)=24.214 E(NCS )=0.000 E(NOE )=101.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4223.224 E(kin)=8797.933 temperature=499.585 | | Etotal =-13021.157 grad(E)=35.663 E(BOND)=3282.952 E(ANGL)=2614.738 | | E(DIHE)=1846.273 E(IMPR)=185.258 E(VDW )=494.820 E(ELEC)=-21563.728 | | E(HARM)=0.000 E(CDIH)=20.789 E(NCS )=0.000 E(NOE )=97.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.891 E(kin)=82.431 temperature=4.681 | | Etotal =81.891 grad(E)=0.374 E(BOND)=65.063 E(ANGL)=48.686 | | E(DIHE)=6.313 E(IMPR)=5.797 E(VDW )=38.374 E(ELEC)=50.292 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=9.877 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5017.276 E(kin)=8727.672 temperature=495.595 | | Etotal =-13744.948 grad(E)=35.030 E(BOND)=3230.281 E(ANGL)=2481.684 | | E(DIHE)=1853.215 E(IMPR)=167.442 E(VDW )=1024.187 E(ELEC)=-22609.120 | | E(HARM)=0.000 E(CDIH)=18.872 E(NCS )=0.000 E(NOE )=88.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=810.228 E(kin)=104.799 temperature=5.951 | | Etotal =769.187 grad(E)=0.811 E(BOND)=100.014 E(ANGL)=142.047 | | E(DIHE)=24.618 E(IMPR)=17.333 E(VDW )=576.435 E(ELEC)=1130.793 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=9.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3999.490 E(kin)=8768.083 temperature=497.890 | | Etotal =-12767.574 grad(E)=35.718 E(BOND)=3360.973 E(ANGL)=2602.946 | | E(DIHE)=1857.112 E(IMPR)=179.112 E(VDW )=504.795 E(ELEC)=-21384.096 | | E(HARM)=0.000 E(CDIH)=17.448 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)=-4085.670 E(kin)=8780.557 temperature=498.598 | | Etotal =-12866.227 grad(E)=35.724 E(BOND)=3294.687 E(ANGL)=2620.437 | | E(DIHE)=1848.422 E(IMPR)=187.137 E(VDW )=494.328 E(ELEC)=-21425.061 | | E(HARM)=0.000 E(CDIH)=22.813 E(NCS )=0.000 E(NOE )=91.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.826 E(kin)=70.843 temperature=4.023 | | Etotal =101.233 grad(E)=0.508 E(BOND)=52.088 E(ANGL)=63.818 | | E(DIHE)=8.654 E(IMPR)=8.737 E(VDW )=20.240 E(ELEC)=63.383 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=7.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-4830.954 E(kin)=8738.249 temperature=496.196 | | Etotal =-13569.203 grad(E)=35.169 E(BOND)=3243.162 E(ANGL)=2509.435 | | E(DIHE)=1852.256 E(IMPR)=171.381 E(VDW )=918.215 E(ELEC)=-22372.308 | | E(HARM)=0.000 E(CDIH)=19.660 E(NCS )=0.000 E(NOE )=88.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=815.590 E(kin)=101.181 temperature=5.745 | | Etotal =773.894 grad(E)=0.809 E(BOND)=95.961 E(ANGL)=141.551 | | E(DIHE)=22.438 E(IMPR)=17.824 E(VDW )=557.515 E(ELEC)=1117.174 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=9.318 | | 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 763020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3973.944 E(kin)=8917.719 temperature=506.387 | | Etotal =-12891.662 grad(E)=34.900 E(BOND)=3242.612 E(ANGL)=2572.732 | | E(DIHE)=1837.319 E(IMPR)=182.157 E(VDW )=501.949 E(ELEC)=-21332.917 | | E(HARM)=0.000 E(CDIH)=27.444 E(NCS )=0.000 E(NOE )=77.043 | | 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)=-3957.963 E(kin)=8803.550 temperature=499.904 | | Etotal =-12761.513 grad(E)=35.789 E(BOND)=3299.395 E(ANGL)=2642.174 | | E(DIHE)=1834.931 E(IMPR)=184.586 E(VDW )=563.811 E(ELEC)=-21402.640 | | E(HARM)=0.000 E(CDIH)=25.681 E(NCS )=0.000 E(NOE )=90.551 | | 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)=26.356 E(kin)=75.163 temperature=4.268 | | Etotal =79.040 grad(E)=0.490 E(BOND)=42.466 E(ANGL)=59.118 | | E(DIHE)=11.209 E(IMPR)=5.902 E(VDW )=32.474 E(ELEC)=46.499 | | E(HARM)=0.000 E(CDIH)=5.430 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-4685.456 E(kin)=8749.133 temperature=496.814 | | Etotal =-13434.588 grad(E)=35.272 E(BOND)=3252.534 E(ANGL)=2531.558 | | E(DIHE)=1849.369 E(IMPR)=173.582 E(VDW )=859.148 E(ELEC)=-22210.697 | | E(HARM)=0.000 E(CDIH)=20.664 E(NCS )=0.000 E(NOE )=89.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=812.581 E(kin)=100.325 temperature=5.697 | | Etotal =768.597 grad(E)=0.800 E(BOND)=91.725 E(ANGL)=140.453 | | E(DIHE)=21.959 E(IMPR)=17.169 E(VDW )=525.966 E(ELEC)=1082.135 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=9.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3851.744 E(kin)=8854.911 temperature=502.820 | | Etotal =-12706.655 grad(E)=35.682 E(BOND)=3368.941 E(ANGL)=2614.901 | | E(DIHE)=1844.688 E(IMPR)=174.820 E(VDW )=523.234 E(ELEC)=-21351.304 | | E(HARM)=0.000 E(CDIH)=20.522 E(NCS )=0.000 E(NOE )=97.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3902.411 E(kin)=8790.893 temperature=499.185 | | Etotal =-12693.304 grad(E)=35.765 E(BOND)=3284.618 E(ANGL)=2655.915 | | E(DIHE)=1841.157 E(IMPR)=179.028 E(VDW )=546.203 E(ELEC)=-21311.594 | | E(HARM)=0.000 E(CDIH)=21.144 E(NCS )=0.000 E(NOE )=90.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.577 E(kin)=51.162 temperature=2.905 | | Etotal =71.753 grad(E)=0.367 E(BOND)=39.734 E(ANGL)=46.040 | | E(DIHE)=4.353 E(IMPR)=6.450 E(VDW )=36.898 E(ELEC)=38.259 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=8.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-4573.592 E(kin)=8755.098 temperature=497.153 | | Etotal =-13328.691 grad(E)=35.343 E(BOND)=3257.118 E(ANGL)=2549.323 | | E(DIHE)=1848.196 E(IMPR)=174.360 E(VDW )=814.441 E(ELEC)=-22082.253 | | E(HARM)=0.000 E(CDIH)=20.732 E(NCS )=0.000 E(NOE )=89.393 | | 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 350 steps ----------------------- | E(kin)+E(total)=800.907 E(kin)=95.993 temperature=5.451 | | Etotal =757.873 grad(E)=0.773 E(BOND)=86.967 E(ANGL)=138.222 | | E(DIHE)=20.598 E(IMPR)=16.194 E(VDW )=499.306 E(ELEC)=1050.201 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=9.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3822.058 E(kin)=8781.126 temperature=498.631 | | Etotal =-12603.185 grad(E)=36.197 E(BOND)=3404.870 E(ANGL)=2623.799 | | E(DIHE)=1842.282 E(IMPR)=169.452 E(VDW )=534.835 E(ELEC)=-21299.494 | | E(HARM)=0.000 E(CDIH)=18.165 E(NCS )=0.000 E(NOE )=102.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3839.679 E(kin)=8801.783 temperature=499.804 | | Etotal =-12641.463 grad(E)=35.818 E(BOND)=3308.073 E(ANGL)=2643.691 | | E(DIHE)=1839.203 E(IMPR)=178.606 E(VDW )=533.290 E(ELEC)=-21260.153 | | E(HARM)=0.000 E(CDIH)=19.234 E(NCS )=0.000 E(NOE )=96.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.241 E(kin)=57.195 temperature=3.248 | | Etotal =67.267 grad(E)=0.288 E(BOND)=38.310 E(ANGL)=50.811 | | E(DIHE)=5.637 E(IMPR)=6.845 E(VDW )=22.864 E(ELEC)=56.087 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=9.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-4481.853 E(kin)=8760.934 temperature=497.484 | | Etotal =-13242.787 grad(E)=35.402 E(BOND)=3263.487 E(ANGL)=2561.119 | | E(DIHE)=1847.072 E(IMPR)=174.891 E(VDW )=779.297 E(ELEC)=-21979.491 | | E(HARM)=0.000 E(CDIH)=20.545 E(NCS )=0.000 E(NOE )=90.293 | | 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 400 steps ----------------------- | E(kin)+E(total)=787.652 E(kin)=93.328 temperature=5.300 | | Etotal =744.846 grad(E)=0.747 E(BOND)=84.174 E(ANGL)=134.216 | | E(DIHE)=19.597 E(IMPR)=15.404 E(VDW )=476.292 E(ELEC)=1019.496 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=9.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 749448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3760.858 E(kin)=8831.893 temperature=501.513 | | Etotal =-12592.751 grad(E)=35.946 E(BOND)=3349.068 E(ANGL)=2695.328 | | E(DIHE)=1835.119 E(IMPR)=184.900 E(VDW )=632.388 E(ELEC)=-21387.696 | | E(HARM)=0.000 E(CDIH)=20.792 E(NCS )=0.000 E(NOE )=77.349 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3798.946 E(kin)=8798.835 temperature=499.636 | | Etotal =-12597.781 grad(E)=35.818 E(BOND)=3311.982 E(ANGL)=2671.439 | | E(DIHE)=1836.805 E(IMPR)=173.418 E(VDW )=585.412 E(ELEC)=-21291.547 | | E(HARM)=0.000 E(CDIH)=23.591 E(NCS )=0.000 E(NOE )=91.119 | | 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)=42.147 E(kin)=59.172 temperature=3.360 | | Etotal =68.271 grad(E)=0.216 E(BOND)=48.875 E(ANGL)=52.612 | | E(DIHE)=10.243 E(IMPR)=7.888 E(VDW )=32.286 E(ELEC)=50.786 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=12.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-4405.975 E(kin)=8765.145 temperature=497.723 | | Etotal =-13171.120 grad(E)=35.448 E(BOND)=3268.875 E(ANGL)=2573.377 | | E(DIHE)=1845.931 E(IMPR)=174.727 E(VDW )=757.754 E(ELEC)=-21903.053 | | E(HARM)=0.000 E(CDIH)=20.883 E(NCS )=0.000 E(NOE )=90.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=773.124 E(kin)=90.958 temperature=5.165 | | Etotal =731.273 grad(E)=0.720 E(BOND)=82.436 E(ANGL)=132.370 | | E(DIHE)=19.064 E(IMPR)=14.766 E(VDW )=453.295 E(ELEC)=985.350 | | E(HARM)=0.000 E(CDIH)=5.722 E(NCS )=0.000 E(NOE )=9.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3671.813 E(kin)=8751.103 temperature=496.926 | | Etotal =-12422.916 grad(E)=35.905 E(BOND)=3359.722 E(ANGL)=2721.479 | | E(DIHE)=1836.797 E(IMPR)=188.754 E(VDW )=736.186 E(ELEC)=-21361.200 | | E(HARM)=0.000 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=82.963 | | 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)=-3771.854 E(kin)=8790.843 temperature=499.182 | | Etotal =-12562.697 grad(E)=35.907 E(BOND)=3321.951 E(ANGL)=2670.136 | | E(DIHE)=1826.741 E(IMPR)=182.731 E(VDW )=660.587 E(ELEC)=-21340.732 | | E(HARM)=0.000 E(CDIH)=20.887 E(NCS )=0.000 E(NOE )=95.002 | | 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)=41.096 E(kin)=58.340 temperature=3.313 | | Etotal =78.867 grad(E)=0.249 E(BOND)=51.149 E(ANGL)=34.317 | | E(DIHE)=10.025 E(IMPR)=3.644 E(VDW )=48.147 E(ELEC)=25.242 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=8.378 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-4342.563 E(kin)=8767.715 temperature=497.869 | | Etotal =-13110.278 grad(E)=35.494 E(BOND)=3274.183 E(ANGL)=2583.053 | | E(DIHE)=1844.012 E(IMPR)=175.527 E(VDW )=748.038 E(ELEC)=-21846.821 | | E(HARM)=0.000 E(CDIH)=20.884 E(NCS )=0.000 E(NOE )=90.847 | | 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 500 steps ----------------------- | E(kin)+E(total)=757.831 E(kin)=88.576 temperature=5.030 | | Etotal =717.789 grad(E)=0.701 E(BOND)=81.433 E(ANGL)=129.345 | | E(DIHE)=19.243 E(IMPR)=14.260 E(VDW )=431.289 E(ELEC)=949.919 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=9.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3827.723 E(kin)=8740.070 temperature=496.299 | | Etotal =-12567.794 grad(E)=36.090 E(BOND)=3354.138 E(ANGL)=2635.821 | | E(DIHE)=1832.124 E(IMPR)=184.635 E(VDW )=653.680 E(ELEC)=-21335.366 | | E(HARM)=0.000 E(CDIH)=13.477 E(NCS )=0.000 E(NOE )=93.698 | | 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)=-3770.453 E(kin)=8826.018 temperature=501.180 | | Etotal =-12596.471 grad(E)=35.863 E(BOND)=3315.706 E(ANGL)=2637.397 | | E(DIHE)=1848.059 E(IMPR)=184.421 E(VDW )=666.690 E(ELEC)=-21357.945 | | E(HARM)=0.000 E(CDIH)=20.119 E(NCS )=0.000 E(NOE )=89.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.302 E(kin)=60.289 temperature=3.423 | | Etotal =79.191 grad(E)=0.267 E(BOND)=57.272 E(ANGL)=32.503 | | E(DIHE)=13.695 E(IMPR)=7.787 E(VDW )=25.190 E(ELEC)=31.860 | | E(HARM)=0.000 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=5.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-4290.553 E(kin)=8773.015 temperature=498.170 | | Etotal =-13063.568 grad(E)=35.528 E(BOND)=3277.958 E(ANGL)=2587.993 | | E(DIHE)=1844.380 E(IMPR)=176.336 E(VDW )=740.642 E(ELEC)=-21802.377 | | E(HARM)=0.000 E(CDIH)=20.814 E(NCS )=0.000 E(NOE )=90.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=741.331 E(kin)=87.999 temperature=4.997 | | Etotal =700.551 grad(E)=0.681 E(BOND)=80.431 E(ANGL)=124.697 | | E(DIHE)=18.842 E(IMPR)=14.032 E(VDW )=411.953 E(ELEC)=916.601 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=9.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3744.815 E(kin)=8767.790 temperature=497.873 | | Etotal =-12512.605 grad(E)=35.729 E(BOND)=3299.194 E(ANGL)=2682.384 | | E(DIHE)=1847.995 E(IMPR)=175.440 E(VDW )=577.985 E(ELEC)=-21215.299 | | E(HARM)=0.000 E(CDIH)=18.018 E(NCS )=0.000 E(NOE )=101.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3776.660 E(kin)=8794.403 temperature=499.384 | | Etotal =-12571.063 grad(E)=35.799 E(BOND)=3307.286 E(ANGL)=2639.968 | | E(DIHE)=1839.049 E(IMPR)=181.273 E(VDW )=617.445 E(ELEC)=-21263.496 | | E(HARM)=0.000 E(CDIH)=19.595 E(NCS )=0.000 E(NOE )=87.817 | | 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)=27.152 E(kin)=49.338 temperature=2.802 | | Etotal =52.668 grad(E)=0.211 E(BOND)=46.367 E(ANGL)=49.327 | | E(DIHE)=9.601 E(IMPR)=4.604 E(VDW )=44.496 E(ELEC)=51.252 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=7.119 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-4247.728 E(kin)=8774.797 temperature=498.271 | | Etotal =-13022.526 grad(E)=35.550 E(BOND)=3280.402 E(ANGL)=2592.324 | | E(DIHE)=1843.936 E(IMPR)=176.747 E(VDW )=730.376 E(ELEC)=-21757.471 | | E(HARM)=0.000 E(CDIH)=20.713 E(NCS )=0.000 E(NOE )=90.447 | | 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 600 steps ----------------------- | E(kin)+E(total)=723.885 E(kin)=85.652 temperature=4.864 | | Etotal =684.568 grad(E)=0.660 E(BOND)=78.580 E(ANGL)=121.089 | | E(DIHE)=18.311 E(IMPR)=13.569 E(VDW )=396.090 E(ELEC)=890.251 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=9.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3729.134 E(kin)=8757.280 temperature=497.276 | | Etotal =-12486.414 grad(E)=36.049 E(BOND)=3275.946 E(ANGL)=2686.567 | | E(DIHE)=1844.117 E(IMPR)=199.107 E(VDW )=629.428 E(ELEC)=-21252.261 | | E(HARM)=0.000 E(CDIH)=23.849 E(NCS )=0.000 E(NOE )=106.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3742.405 E(kin)=8804.990 temperature=499.986 | | Etotal =-12547.395 grad(E)=35.820 E(BOND)=3294.247 E(ANGL)=2656.115 | | E(DIHE)=1846.424 E(IMPR)=183.556 E(VDW )=592.649 E(ELEC)=-21233.660 | | E(HARM)=0.000 E(CDIH)=21.497 E(NCS )=0.000 E(NOE )=91.777 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.525 E(kin)=50.722 temperature=2.880 | | Etotal =53.506 grad(E)=0.243 E(BOND)=41.561 E(ANGL)=24.970 | | E(DIHE)=9.951 E(IMPR)=7.121 E(VDW )=35.099 E(ELEC)=35.095 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=8.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-4208.857 E(kin)=8777.120 temperature=498.403 | | Etotal =-12985.977 grad(E)=35.571 E(BOND)=3281.467 E(ANGL)=2597.231 | | E(DIHE)=1844.127 E(IMPR)=177.271 E(VDW )=719.782 E(ELEC)=-21717.178 | | E(HARM)=0.000 E(CDIH)=20.773 E(NCS )=0.000 E(NOE )=90.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=708.431 E(kin)=83.873 temperature=4.763 | | Etotal =669.951 grad(E)=0.641 E(BOND)=76.461 E(ANGL)=117.778 | | E(DIHE)=17.820 E(IMPR)=13.310 E(VDW )=382.441 E(ELEC)=866.694 | | E(HARM)=0.000 E(CDIH)=5.732 E(NCS )=0.000 E(NOE )=9.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3735.968 E(kin)=8826.799 temperature=501.224 | | Etotal =-12562.767 grad(E)=35.823 E(BOND)=3238.916 E(ANGL)=2654.119 | | E(DIHE)=1867.331 E(IMPR)=197.849 E(VDW )=653.720 E(ELEC)=-21273.080 | | E(HARM)=0.000 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=84.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3755.827 E(kin)=8806.758 temperature=500.086 | | Etotal =-12562.586 grad(E)=35.788 E(BOND)=3297.036 E(ANGL)=2640.293 | | E(DIHE)=1845.457 E(IMPR)=192.895 E(VDW )=645.007 E(ELEC)=-21294.696 | | E(HARM)=0.000 E(CDIH)=19.321 E(NCS )=0.000 E(NOE )=92.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.909 E(kin)=48.522 temperature=2.755 | | Etotal =50.255 grad(E)=0.171 E(BOND)=41.541 E(ANGL)=35.250 | | E(DIHE)=13.236 E(IMPR)=8.375 E(VDW )=39.482 E(ELEC)=45.891 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=8.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-4176.498 E(kin)=8779.237 temperature=498.523 | | Etotal =-12955.735 grad(E)=35.587 E(BOND)=3282.579 E(ANGL)=2600.307 | | E(DIHE)=1844.222 E(IMPR)=178.387 E(VDW )=714.441 E(ELEC)=-21687.000 | | E(HARM)=0.000 E(CDIH)=20.669 E(NCS )=0.000 E(NOE )=90.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=692.594 E(kin)=82.211 temperature=4.668 | | Etotal =654.863 grad(E)=0.622 E(BOND)=74.620 E(ANGL)=114.423 | | E(DIHE)=17.536 E(IMPR)=13.627 E(VDW )=369.183 E(ELEC)=842.314 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=9.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3693.834 E(kin)=8811.562 temperature=500.359 | | Etotal =-12505.395 grad(E)=36.101 E(BOND)=3328.854 E(ANGL)=2683.631 | | E(DIHE)=1839.774 E(IMPR)=176.675 E(VDW )=666.291 E(ELEC)=-21303.161 | | E(HARM)=0.000 E(CDIH)=22.140 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3723.448 E(kin)=8801.060 temperature=499.762 | | Etotal =-12524.508 grad(E)=35.811 E(BOND)=3301.392 E(ANGL)=2640.216 | | E(DIHE)=1842.222 E(IMPR)=191.001 E(VDW )=721.593 E(ELEC)=-21328.072 | | E(HARM)=0.000 E(CDIH)=19.320 E(NCS )=0.000 E(NOE )=87.819 | | 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)=21.986 E(kin)=40.502 temperature=2.300 | | Etotal =44.279 grad(E)=0.196 E(BOND)=43.283 E(ANGL)=27.442 | | E(DIHE)=15.698 E(IMPR)=6.941 E(VDW )=44.007 E(ELEC)=49.505 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=7.690 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-4146.295 E(kin)=8780.692 temperature=498.606 | | Etotal =-12926.987 grad(E)=35.602 E(BOND)=3283.833 E(ANGL)=2602.968 | | E(DIHE)=1844.089 E(IMPR)=179.228 E(VDW )=714.917 E(ELEC)=-21663.072 | | E(HARM)=0.000 E(CDIH)=20.579 E(NCS )=0.000 E(NOE )=90.471 | | 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 750 steps ----------------------- | E(kin)+E(total)=678.610 E(kin)=80.293 temperature=4.559 | | Etotal =641.839 grad(E)=0.606 E(BOND)=73.101 E(ANGL)=111.216 | | E(DIHE)=17.427 E(IMPR)=13.654 E(VDW )=356.850 E(ELEC)=818.763 | | E(HARM)=0.000 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=9.225 | | 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 753634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3695.823 E(kin)=8836.207 temperature=501.758 | | Etotal =-12532.030 grad(E)=35.721 E(BOND)=3314.774 E(ANGL)=2656.087 | | E(DIHE)=1817.624 E(IMPR)=179.550 E(VDW )=549.203 E(ELEC)=-21170.337 | | E(HARM)=0.000 E(CDIH)=26.902 E(NCS )=0.000 E(NOE )=94.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3717.453 E(kin)=8804.857 temperature=499.978 | | Etotal =-12522.310 grad(E)=35.807 E(BOND)=3287.482 E(ANGL)=2653.011 | | E(DIHE)=1831.895 E(IMPR)=185.623 E(VDW )=596.126 E(ELEC)=-21192.237 | | E(HARM)=0.000 E(CDIH)=20.274 E(NCS )=0.000 E(NOE )=95.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.524 E(kin)=48.540 temperature=2.756 | | Etotal =59.392 grad(E)=0.124 E(BOND)=41.083 E(ANGL)=42.563 | | E(DIHE)=12.163 E(IMPR)=7.195 E(VDW )=23.121 E(ELEC)=50.053 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=8.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-4119.492 E(kin)=8782.202 temperature=498.692 | | Etotal =-12901.694 grad(E)=35.614 E(BOND)=3284.061 E(ANGL)=2606.095 | | E(DIHE)=1843.327 E(IMPR)=179.628 E(VDW )=707.493 E(ELEC)=-21633.645 | | E(HARM)=0.000 E(CDIH)=20.560 E(NCS )=0.000 E(NOE )=90.786 | | 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 800 steps ----------------------- | E(kin)+E(total)=665.292 E(kin)=78.902 temperature=4.480 | | Etotal =629.306 grad(E)=0.589 E(BOND)=71.527 E(ANGL)=108.885 | | E(DIHE)=17.397 E(IMPR)=13.432 E(VDW )=346.761 E(ELEC)=801.013 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=9.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3782.515 E(kin)=8758.401 temperature=497.340 | | Etotal =-12540.916 grad(E)=35.950 E(BOND)=3333.009 E(ANGL)=2646.559 | | E(DIHE)=1806.636 E(IMPR)=205.640 E(VDW )=579.073 E(ELEC)=-21219.165 | | E(HARM)=0.000 E(CDIH)=20.196 E(NCS )=0.000 E(NOE )=87.136 | | 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)=-3761.875 E(kin)=8815.371 temperature=500.575 | | Etotal =-12577.246 grad(E)=35.749 E(BOND)=3284.870 E(ANGL)=2618.844 | | E(DIHE)=1820.107 E(IMPR)=185.222 E(VDW )=564.706 E(ELEC)=-21164.154 | | E(HARM)=0.000 E(CDIH)=20.801 E(NCS )=0.000 E(NOE )=92.358 | | 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)=29.115 E(kin)=51.714 temperature=2.937 | | Etotal =51.136 grad(E)=0.209 E(BOND)=44.845 E(ANGL)=33.854 | | E(DIHE)=13.314 E(IMPR)=8.665 E(VDW )=24.919 E(ELEC)=45.914 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=12.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-4098.456 E(kin)=8784.153 temperature=498.802 | | Etotal =-12882.609 grad(E)=35.622 E(BOND)=3284.109 E(ANGL)=2606.845 | | E(DIHE)=1841.961 E(IMPR)=179.957 E(VDW )=699.094 E(ELEC)=-21606.027 | | E(HARM)=0.000 E(CDIH)=20.574 E(NCS )=0.000 E(NOE )=90.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=650.928 E(kin)=77.959 temperature=4.427 | | Etotal =615.396 grad(E)=0.575 E(BOND)=70.239 E(ANGL)=105.995 | | E(DIHE)=18.032 E(IMPR)=13.264 E(VDW )=338.135 E(ELEC)=784.988 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=9.537 | | 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 755926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3609.458 E(kin)=8764.291 temperature=497.675 | | Etotal =-12373.749 grad(E)=36.226 E(BOND)=3257.198 E(ANGL)=2724.815 | | E(DIHE)=1810.839 E(IMPR)=197.029 E(VDW )=610.329 E(ELEC)=-21085.853 | | E(HARM)=0.000 E(CDIH)=14.589 E(NCS )=0.000 E(NOE )=97.305 | | 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)=-3699.786 E(kin)=8784.447 temperature=498.819 | | Etotal =-12484.233 grad(E)=35.808 E(BOND)=3293.350 E(ANGL)=2620.139 | | E(DIHE)=1813.529 E(IMPR)=195.610 E(VDW )=553.377 E(ELEC)=-21070.759 | | E(HARM)=0.000 E(CDIH)=19.785 E(NCS )=0.000 E(NOE )=90.736 | | 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)=56.777 E(kin)=49.574 temperature=2.815 | | Etotal =75.332 grad(E)=0.313 E(BOND)=44.827 E(ANGL)=45.264 | | E(DIHE)=8.625 E(IMPR)=6.665 E(VDW )=25.563 E(ELEC)=47.501 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=5.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-4076.307 E(kin)=8784.170 temperature=498.803 | | Etotal =-12860.477 grad(E)=35.633 E(BOND)=3284.622 E(ANGL)=2607.584 | | E(DIHE)=1840.381 E(IMPR)=180.826 E(VDW )=690.998 E(ELEC)=-21576.290 | | E(HARM)=0.000 E(CDIH)=20.530 E(NCS )=0.000 E(NOE )=90.871 | | 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 900 steps ----------------------- | E(kin)+E(total)=639.286 E(kin)=76.658 temperature=4.353 | | Etotal =605.239 grad(E)=0.565 E(BOND)=69.105 E(ANGL)=103.604 | | E(DIHE)=18.805 E(IMPR)=13.472 E(VDW )=330.354 E(ELEC)=772.742 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=9.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3738.647 E(kin)=8808.786 temperature=500.201 | | Etotal =-12547.433 grad(E)=35.957 E(BOND)=3270.578 E(ANGL)=2596.948 | | E(DIHE)=1827.384 E(IMPR)=188.949 E(VDW )=698.322 E(ELEC)=-21258.667 | | E(HARM)=0.000 E(CDIH)=26.240 E(NCS )=0.000 E(NOE )=102.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3703.662 E(kin)=8822.420 temperature=500.975 | | Etotal =-12526.082 grad(E)=35.848 E(BOND)=3293.785 E(ANGL)=2617.535 | | E(DIHE)=1814.673 E(IMPR)=191.192 E(VDW )=675.530 E(ELEC)=-21232.641 | | E(HARM)=0.000 E(CDIH)=22.253 E(NCS )=0.000 E(NOE )=91.590 | | 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)=59.049 E(kin)=58.874 temperature=3.343 | | Etotal =76.367 grad(E)=0.341 E(BOND)=47.029 E(ANGL)=41.867 | | E(DIHE)=12.479 E(IMPR)=8.447 E(VDW )=36.735 E(ELEC)=58.300 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=7.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-4056.695 E(kin)=8786.183 temperature=498.918 | | Etotal =-12842.877 grad(E)=35.644 E(BOND)=3285.104 E(ANGL)=2608.108 | | E(DIHE)=1839.028 E(IMPR)=181.372 E(VDW )=690.184 E(ELEC)=-21558.203 | | E(HARM)=0.000 E(CDIH)=20.621 E(NCS )=0.000 E(NOE )=90.909 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=627.920 E(kin)=76.306 temperature=4.333 | | Etotal =594.068 grad(E)=0.558 E(BOND)=68.152 E(ANGL)=101.322 | | E(DIHE)=19.395 E(IMPR)=13.456 E(VDW )=321.672 E(ELEC)=756.155 | | E(HARM)=0.000 E(CDIH)=5.465 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 | ------------------------------------------------------------------------------- NBONDS: found 756820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3705.673 E(kin)=8830.966 temperature=501.461 | | Etotal =-12536.639 grad(E)=35.701 E(BOND)=3221.974 E(ANGL)=2652.138 | | E(DIHE)=1798.687 E(IMPR)=181.717 E(VDW )=658.785 E(ELEC)=-21156.553 | | E(HARM)=0.000 E(CDIH)=23.776 E(NCS )=0.000 E(NOE )=82.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3719.377 E(kin)=8800.839 temperature=499.750 | | Etotal =-12520.216 grad(E)=35.816 E(BOND)=3278.466 E(ANGL)=2626.113 | | E(DIHE)=1819.969 E(IMPR)=181.681 E(VDW )=665.832 E(ELEC)=-21191.941 | | E(HARM)=0.000 E(CDIH)=20.190 E(NCS )=0.000 E(NOE )=79.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.294 E(kin)=59.786 temperature=3.395 | | Etotal =75.880 grad(E)=0.244 E(BOND)=53.716 E(ANGL)=41.531 | | E(DIHE)=10.818 E(IMPR)=6.597 E(VDW )=27.968 E(ELEC)=44.164 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=7.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-4039.829 E(kin)=8786.916 temperature=498.959 | | Etotal =-12826.744 grad(E)=35.653 E(BOND)=3284.772 E(ANGL)=2609.008 | | E(DIHE)=1838.075 E(IMPR)=181.387 E(VDW )=688.967 E(ELEC)=-21539.890 | | E(HARM)=0.000 E(CDIH)=20.600 E(NCS )=0.000 E(NOE )=90.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=616.536 E(kin)=75.633 temperature=4.295 | | Etotal =583.528 grad(E)=0.548 E(BOND)=67.520 E(ANGL)=99.270 | | E(DIHE)=19.505 E(IMPR)=13.198 E(VDW )=313.634 E(ELEC)=741.385 | | E(HARM)=0.000 E(CDIH)=5.457 E(NCS )=0.000 E(NOE )=9.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 755536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3613.127 E(kin)=8822.531 temperature=500.982 | | Etotal =-12435.658 grad(E)=35.980 E(BOND)=3291.138 E(ANGL)=2657.151 | | E(DIHE)=1816.676 E(IMPR)=185.802 E(VDW )=697.452 E(ELEC)=-21202.580 | | E(HARM)=0.000 E(CDIH)=23.093 E(NCS )=0.000 E(NOE )=95.609 | | 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)=-3684.119 E(kin)=8794.688 temperature=499.401 | | Etotal =-12478.808 grad(E)=35.820 E(BOND)=3282.145 E(ANGL)=2610.433 | | E(DIHE)=1823.963 E(IMPR)=190.998 E(VDW )=683.115 E(ELEC)=-21185.332 | | E(HARM)=0.000 E(CDIH)=21.005 E(NCS )=0.000 E(NOE )=94.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.833 E(kin)=47.709 temperature=2.709 | | Etotal =62.452 grad(E)=0.147 E(BOND)=50.567 E(ANGL)=34.328 | | E(DIHE)=13.081 E(IMPR)=7.144 E(VDW )=18.979 E(ELEC)=45.270 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=11.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-4022.890 E(kin)=8787.286 temperature=498.980 | | Etotal =-12810.176 grad(E)=35.661 E(BOND)=3284.647 E(ANGL)=2609.076 | | E(DIHE)=1837.403 E(IMPR)=181.845 E(VDW )=688.688 E(ELEC)=-21523.007 | | E(HARM)=0.000 E(CDIH)=20.619 E(NCS )=0.000 E(NOE )=90.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=606.496 E(kin)=74.559 temperature=4.234 | | Etotal =574.427 grad(E)=0.537 E(BOND)=66.812 E(ANGL)=97.167 | | E(DIHE)=19.481 E(IMPR)=13.134 E(VDW )=306.106 E(ELEC)=727.514 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=9.698 | | 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 754986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3750.290 E(kin)=8867.971 temperature=503.562 | | Etotal =-12618.261 grad(E)=35.344 E(BOND)=3181.753 E(ANGL)=2578.065 | | E(DIHE)=1832.682 E(IMPR)=188.371 E(VDW )=575.582 E(ELEC)=-21073.343 | | E(HARM)=0.000 E(CDIH)=13.960 E(NCS )=0.000 E(NOE )=84.669 | | 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)=-3735.795 E(kin)=8821.245 temperature=500.909 | | Etotal =-12557.040 grad(E)=35.774 E(BOND)=3273.947 E(ANGL)=2596.494 | | E(DIHE)=1821.854 E(IMPR)=186.327 E(VDW )=657.540 E(ELEC)=-21201.100 | | E(HARM)=0.000 E(CDIH)=18.421 E(NCS )=0.000 E(NOE )=89.479 | | 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)=50.851 E(kin)=48.025 temperature=2.727 | | Etotal =52.925 grad(E)=0.184 E(BOND)=50.464 E(ANGL)=50.537 | | E(DIHE)=8.879 E(IMPR)=4.209 E(VDW )=50.244 E(ELEC)=68.643 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=6.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4009.840 E(kin)=8788.829 temperature=499.068 | | Etotal =-12798.670 grad(E)=35.666 E(BOND)=3284.161 E(ANGL)=2608.504 | | E(DIHE)=1836.696 E(IMPR)=182.049 E(VDW )=687.272 E(ELEC)=-21508.375 | | E(HARM)=0.000 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=90.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=595.660 E(kin)=73.900 temperature=4.196 | | Etotal =563.804 grad(E)=0.526 E(BOND)=66.194 E(ANGL)=95.578 | | E(DIHE)=19.400 E(IMPR)=12.897 E(VDW )=299.330 E(ELEC)=714.093 | | E(HARM)=0.000 E(CDIH)=5.419 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 754005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3742.595 E(kin)=8760.430 temperature=497.455 | | Etotal =-12503.025 grad(E)=35.771 E(BOND)=3255.455 E(ANGL)=2628.458 | | E(DIHE)=1819.419 E(IMPR)=183.105 E(VDW )=498.401 E(ELEC)=-20995.521 | | E(HARM)=0.000 E(CDIH)=20.498 E(NCS )=0.000 E(NOE )=87.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3724.068 E(kin)=8803.103 temperature=499.878 | | Etotal =-12527.171 grad(E)=35.832 E(BOND)=3271.322 E(ANGL)=2622.160 | | E(DIHE)=1825.049 E(IMPR)=189.493 E(VDW )=582.991 E(ELEC)=-21124.343 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=85.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.787 E(kin)=44.760 temperature=2.542 | | Etotal =47.073 grad(E)=0.151 E(BOND)=45.812 E(ANGL)=39.693 | | E(DIHE)=10.849 E(IMPR)=8.869 E(VDW )=31.700 E(ELEC)=45.841 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=9.219 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3997.415 E(kin)=8789.450 temperature=499.103 | | Etotal =-12786.865 grad(E)=35.673 E(BOND)=3283.603 E(ANGL)=2609.098 | | E(DIHE)=1836.190 E(IMPR)=182.372 E(VDW )=682.738 E(ELEC)=-21491.678 | | E(HARM)=0.000 E(CDIH)=20.507 E(NCS )=0.000 E(NOE )=90.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=585.502 E(kin)=72.934 temperature=4.142 | | Etotal =554.271 grad(E)=0.517 E(BOND)=65.493 E(ANGL)=93.884 | | E(DIHE)=19.255 E(IMPR)=12.839 E(VDW )=293.597 E(ELEC)=702.839 | | E(HARM)=0.000 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=9.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3688.517 E(kin)=8873.655 temperature=503.885 | | Etotal =-12562.172 grad(E)=35.715 E(BOND)=3251.074 E(ANGL)=2597.356 | | E(DIHE)=1823.320 E(IMPR)=194.376 E(VDW )=512.723 E(ELEC)=-21032.633 | | E(HARM)=0.000 E(CDIH)=18.558 E(NCS )=0.000 E(NOE )=73.054 | | 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)=-3717.729 E(kin)=8801.117 temperature=499.766 | | Etotal =-12518.846 grad(E)=35.811 E(BOND)=3266.300 E(ANGL)=2607.106 | | E(DIHE)=1807.074 E(IMPR)=191.551 E(VDW )=552.743 E(ELEC)=-21050.306 | | E(HARM)=0.000 E(CDIH)=19.336 E(NCS )=0.000 E(NOE )=87.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.989 E(kin)=37.246 temperature=2.115 | | Etotal =45.500 grad(E)=0.172 E(BOND)=36.963 E(ANGL)=42.484 | | E(DIHE)=9.518 E(IMPR)=8.925 E(VDW )=45.087 E(ELEC)=39.817 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=11.327 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3985.762 E(kin)=8789.936 temperature=499.131 | | Etotal =-12775.698 grad(E)=35.679 E(BOND)=3282.882 E(ANGL)=2609.015 | | E(DIHE)=1834.977 E(IMPR)=182.755 E(VDW )=677.322 E(ELEC)=-21473.287 | | E(HARM)=0.000 E(CDIH)=20.458 E(NCS )=0.000 E(NOE )=90.181 | | 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 1200 steps ----------------------- | E(kin)+E(total)=575.923 E(kin)=71.840 temperature=4.079 | | Etotal =545.317 grad(E)=0.508 E(BOND)=64.649 E(ANGL)=92.317 | | E(DIHE)=19.822 E(IMPR)=12.832 E(VDW )=288.733 E(ELEC)=693.718 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=9.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3739.138 E(kin)=8909.068 temperature=505.896 | | Etotal =-12648.206 grad(E)=35.267 E(BOND)=3140.598 E(ANGL)=2618.915 | | E(DIHE)=1816.913 E(IMPR)=185.713 E(VDW )=684.908 E(ELEC)=-21187.653 | | E(HARM)=0.000 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=81.693 | | 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)=-3737.922 E(kin)=8812.025 temperature=500.385 | | Etotal =-12549.947 grad(E)=35.752 E(BOND)=3267.161 E(ANGL)=2617.009 | | E(DIHE)=1824.321 E(IMPR)=189.136 E(VDW )=664.295 E(ELEC)=-21218.967 | | E(HARM)=0.000 E(CDIH)=16.651 E(NCS )=0.000 E(NOE )=90.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.975 E(kin)=54.679 temperature=3.105 | | Etotal =53.094 grad(E)=0.164 E(BOND)=46.393 E(ANGL)=33.490 | | E(DIHE)=7.507 E(IMPR)=5.252 E(VDW )=66.691 E(ELEC)=59.875 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=6.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3975.848 E(kin)=8790.820 temperature=499.181 | | Etotal =-12766.668 grad(E)=35.682 E(BOND)=3282.253 E(ANGL)=2609.334 | | E(DIHE)=1834.551 E(IMPR)=183.010 E(VDW )=676.801 E(ELEC)=-21463.114 | | E(HARM)=0.000 E(CDIH)=20.306 E(NCS )=0.000 E(NOE )=90.191 | | 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 1250 steps ----------------------- | E(kin)+E(total)=566.395 E(kin)=71.364 temperature=4.052 | | Etotal =536.232 grad(E)=0.499 E(BOND)=64.093 E(ANGL)=90.713 | | E(DIHE)=19.591 E(IMPR)=12.678 E(VDW )=283.225 E(ELEC)=681.632 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=9.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3684.572 E(kin)=8751.142 temperature=496.928 | | Etotal =-12435.714 grad(E)=36.168 E(BOND)=3358.083 E(ANGL)=2636.255 | | E(DIHE)=1807.317 E(IMPR)=191.651 E(VDW )=613.387 E(ELEC)=-21159.502 | | E(HARM)=0.000 E(CDIH)=17.465 E(NCS )=0.000 E(NOE )=99.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3706.128 E(kin)=8796.908 temperature=499.527 | | Etotal =-12503.036 grad(E)=35.774 E(BOND)=3273.575 E(ANGL)=2606.996 | | E(DIHE)=1793.781 E(IMPR)=186.343 E(VDW )=622.916 E(ELEC)=-21090.597 | | E(HARM)=0.000 E(CDIH)=18.300 E(NCS )=0.000 E(NOE )=85.650 | | 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)=25.454 E(kin)=53.672 temperature=3.048 | | Etotal =54.020 grad(E)=0.236 E(BOND)=44.236 E(ANGL)=29.477 | | E(DIHE)=9.992 E(IMPR)=4.873 E(VDW )=36.574 E(ELEC)=60.266 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=8.219 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3965.474 E(kin)=8791.054 temperature=499.194 | | Etotal =-12756.528 grad(E)=35.685 E(BOND)=3281.919 E(ANGL)=2609.244 | | E(DIHE)=1832.983 E(IMPR)=183.138 E(VDW )=674.728 E(ELEC)=-21448.787 | | E(HARM)=0.000 E(CDIH)=20.229 E(NCS )=0.000 E(NOE )=90.017 | | 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 1300 steps ----------------------- | E(kin)+E(total)=557.835 E(kin)=70.775 temperature=4.019 | | Etotal =528.364 grad(E)=0.492 E(BOND)=63.466 E(ANGL)=89.140 | | E(DIHE)=20.841 E(IMPR)=12.485 E(VDW )=278.011 E(ELEC)=672.327 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=9.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3646.657 E(kin)=8790.262 temperature=499.149 | | Etotal =-12436.919 grad(E)=35.692 E(BOND)=3313.082 E(ANGL)=2641.985 | | E(DIHE)=1821.622 E(IMPR)=178.136 E(VDW )=653.980 E(ELEC)=-21150.911 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=89.386 | | 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)=-3644.465 E(kin)=8800.192 temperature=499.713 | | Etotal =-12444.657 grad(E)=35.748 E(BOND)=3272.276 E(ANGL)=2622.234 | | E(DIHE)=1825.880 E(IMPR)=181.711 E(VDW )=666.896 E(ELEC)=-21120.867 | | E(HARM)=0.000 E(CDIH)=19.051 E(NCS )=0.000 E(NOE )=88.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.142 E(kin)=41.438 temperature=2.353 | | Etotal =40.595 grad(E)=0.215 E(BOND)=58.732 E(ANGL)=32.931 | | E(DIHE)=9.688 E(IMPR)=6.218 E(VDW )=34.042 E(ELEC)=43.886 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=8.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3953.585 E(kin)=8791.392 temperature=499.213 | | Etotal =-12744.977 grad(E)=35.688 E(BOND)=3281.562 E(ANGL)=2609.726 | | E(DIHE)=1832.719 E(IMPR)=183.085 E(VDW )=674.438 E(ELEC)=-21436.641 | | E(HARM)=0.000 E(CDIH)=20.185 E(NCS )=0.000 E(NOE )=89.948 | | 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 1350 steps ----------------------- | E(kin)+E(total)=550.764 E(kin)=69.930 temperature=3.971 | | Etotal =521.880 grad(E)=0.484 E(BOND)=63.323 E(ANGL)=87.737 | | E(DIHE)=20.580 E(IMPR)=12.313 E(VDW )=272.897 E(ELEC)=662.713 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=9.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3762.922 E(kin)=8732.697 temperature=495.880 | | Etotal =-12495.619 grad(E)=35.857 E(BOND)=3249.001 E(ANGL)=2656.262 | | E(DIHE)=1828.318 E(IMPR)=171.373 E(VDW )=726.901 E(ELEC)=-21246.151 | | E(HARM)=0.000 E(CDIH)=14.727 E(NCS )=0.000 E(NOE )=103.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3706.224 E(kin)=8819.887 temperature=500.832 | | Etotal =-12526.111 grad(E)=35.636 E(BOND)=3255.040 E(ANGL)=2636.331 | | E(DIHE)=1819.664 E(IMPR)=176.868 E(VDW )=648.462 E(ELEC)=-21173.465 | | E(HARM)=0.000 E(CDIH)=16.508 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.145 E(kin)=48.706 temperature=2.766 | | Etotal =63.034 grad(E)=0.255 E(BOND)=52.890 E(ANGL)=41.471 | | E(DIHE)=5.954 E(IMPR)=5.968 E(VDW )=26.483 E(ELEC)=58.401 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=9.658 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3944.751 E(kin)=8792.410 temperature=499.271 | | Etotal =-12737.161 grad(E)=35.686 E(BOND)=3280.615 E(ANGL)=2610.676 | | E(DIHE)=1832.253 E(IMPR)=182.863 E(VDW )=673.510 E(ELEC)=-21427.242 | | E(HARM)=0.000 E(CDIH)=20.054 E(NCS )=0.000 E(NOE )=90.110 | | 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 1400 steps ----------------------- | E(kin)+E(total)=542.854 E(kin)=69.486 temperature=3.946 | | Etotal =514.221 grad(E)=0.478 E(BOND)=63.172 E(ANGL)=86.653 | | E(DIHE)=20.385 E(IMPR)=12.198 E(VDW )=268.070 E(ELEC)=652.695 | | E(HARM)=0.000 E(CDIH)=5.434 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 749735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3809.326 E(kin)=8780.776 temperature=498.611 | | Etotal =-12590.102 grad(E)=35.782 E(BOND)=3281.822 E(ANGL)=2564.474 | | E(DIHE)=1803.131 E(IMPR)=179.686 E(VDW )=788.683 E(ELEC)=-21330.203 | | E(HARM)=0.000 E(CDIH)=28.724 E(NCS )=0.000 E(NOE )=93.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3761.744 E(kin)=8812.010 temperature=500.384 | | Etotal =-12573.754 grad(E)=35.567 E(BOND)=3243.323 E(ANGL)=2606.175 | | E(DIHE)=1819.235 E(IMPR)=180.703 E(VDW )=719.752 E(ELEC)=-21253.605 | | E(HARM)=0.000 E(CDIH)=19.681 E(NCS )=0.000 E(NOE )=90.983 | | 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)=24.739 E(kin)=36.768 temperature=2.088 | | Etotal =46.114 grad(E)=0.201 E(BOND)=35.799 E(ANGL)=45.616 | | E(DIHE)=8.125 E(IMPR)=5.622 E(VDW )=33.100 E(ELEC)=63.067 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=7.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3938.440 E(kin)=8793.086 temperature=499.310 | | Etotal =-12731.526 grad(E)=35.682 E(BOND)=3279.329 E(ANGL)=2610.521 | | E(DIHE)=1831.804 E(IMPR)=182.789 E(VDW )=675.105 E(ELEC)=-21421.255 | | E(HARM)=0.000 E(CDIH)=20.041 E(NCS )=0.000 E(NOE )=90.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=534.476 E(kin)=68.711 temperature=3.902 | | Etotal =506.229 grad(E)=0.472 E(BOND)=62.798 E(ANGL)=85.570 | | E(DIHE)=20.228 E(IMPR)=12.038 E(VDW )=263.614 E(ELEC)=642.231 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=9.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3772.358 E(kin)=8779.677 temperature=498.548 | | Etotal =-12552.035 grad(E)=35.503 E(BOND)=3220.155 E(ANGL)=2628.991 | | E(DIHE)=1833.204 E(IMPR)=172.314 E(VDW )=632.364 E(ELEC)=-21131.355 | | E(HARM)=0.000 E(CDIH)=12.364 E(NCS )=0.000 E(NOE )=79.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3727.440 E(kin)=8800.348 temperature=499.722 | | Etotal =-12527.788 grad(E)=35.560 E(BOND)=3249.168 E(ANGL)=2585.686 | | E(DIHE)=1820.179 E(IMPR)=177.159 E(VDW )=677.407 E(ELEC)=-21149.179 | | E(HARM)=0.000 E(CDIH)=19.006 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)=42.155 E(kin)=61.061 temperature=3.467 | | Etotal =68.620 grad(E)=0.382 E(BOND)=61.147 E(ANGL)=43.556 | | E(DIHE)=6.888 E(IMPR)=9.352 E(VDW )=46.162 E(ELEC)=57.207 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=8.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3931.407 E(kin)=8793.328 temperature=499.323 | | Etotal =-12724.735 grad(E)=35.678 E(BOND)=3278.324 E(ANGL)=2609.693 | | E(DIHE)=1831.417 E(IMPR)=182.601 E(VDW )=675.182 E(ELEC)=-21412.186 | | E(HARM)=0.000 E(CDIH)=20.007 E(NCS )=0.000 E(NOE )=90.228 | | 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 1500 steps ----------------------- | E(kin)+E(total)=526.912 E(kin)=68.482 temperature=3.889 | | Etotal =499.219 grad(E)=0.470 E(BOND)=62.977 E(ANGL)=84.624 | | E(DIHE)=20.036 E(IMPR)=12.001 E(VDW )=259.320 E(ELEC)=633.409 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=9.499 | | 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 746206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3534.975 E(kin)=8728.279 temperature=495.630 | | Etotal =-12263.254 grad(E)=36.225 E(BOND)=3365.341 E(ANGL)=2669.710 | | E(DIHE)=1809.867 E(IMPR)=178.934 E(VDW )=600.793 E(ELEC)=-20992.034 | | E(HARM)=0.000 E(CDIH)=17.278 E(NCS )=0.000 E(NOE )=86.857 | | 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)=-3681.931 E(kin)=8775.928 temperature=498.335 | | Etotal =-12457.860 grad(E)=35.604 E(BOND)=3248.976 E(ANGL)=2610.493 | | E(DIHE)=1824.958 E(IMPR)=176.299 E(VDW )=581.016 E(ELEC)=-21003.908 | | E(HARM)=0.000 E(CDIH)=18.946 E(NCS )=0.000 E(NOE )=85.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.996 E(kin)=46.635 temperature=2.648 | | Etotal =91.257 grad(E)=0.190 E(BOND)=46.718 E(ANGL)=45.073 | | E(DIHE)=7.848 E(IMPR)=7.534 E(VDW )=30.678 E(ELEC)=72.328 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=12.452 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-3923.359 E(kin)=8792.767 temperature=499.292 | | Etotal =-12716.126 grad(E)=35.675 E(BOND)=3277.377 E(ANGL)=2609.719 | | E(DIHE)=1831.208 E(IMPR)=182.398 E(VDW )=672.144 E(ELEC)=-21399.015 | | E(HARM)=0.000 E(CDIH)=19.972 E(NCS )=0.000 E(NOE )=90.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=520.367 E(kin)=67.957 temperature=3.859 | | Etotal =493.632 grad(E)=0.463 E(BOND)=62.733 E(ANGL)=83.641 | | E(DIHE)=19.794 E(IMPR)=11.935 E(VDW )=255.705 E(ELEC)=627.405 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=9.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3518.641 E(kin)=8821.996 temperature=500.951 | | Etotal =-12340.637 grad(E)=35.338 E(BOND)=3219.415 E(ANGL)=2636.070 | | E(DIHE)=1819.945 E(IMPR)=186.364 E(VDW )=575.351 E(ELEC)=-20888.323 | | E(HARM)=0.000 E(CDIH)=23.817 E(NCS )=0.000 E(NOE )=86.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3579.998 E(kin)=8802.662 temperature=499.853 | | Etotal =-12382.660 grad(E)=35.782 E(BOND)=3274.479 E(ANGL)=2598.578 | | E(DIHE)=1818.439 E(IMPR)=175.188 E(VDW )=566.448 E(ELEC)=-20926.029 | | E(HARM)=0.000 E(CDIH)=18.727 E(NCS )=0.000 E(NOE )=91.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.859 E(kin)=63.497 temperature=3.606 | | Etotal =70.243 grad(E)=0.304 E(BOND)=61.533 E(ANGL)=46.665 | | E(DIHE)=11.796 E(IMPR)=5.446 E(VDW )=26.285 E(ELEC)=38.006 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=6.572 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-3912.629 E(kin)=8793.076 temperature=499.309 | | Etotal =-12705.705 grad(E)=35.679 E(BOND)=3277.286 E(ANGL)=2609.370 | | E(DIHE)=1830.809 E(IMPR)=182.173 E(VDW )=668.841 E(ELEC)=-21384.235 | | E(HARM)=0.000 E(CDIH)=19.934 E(NCS )=0.000 E(NOE )=90.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=515.677 E(kin)=67.843 temperature=3.852 | | Etotal =489.467 grad(E)=0.460 E(BOND)=62.698 E(ANGL)=82.758 | | E(DIHE)=19.719 E(IMPR)=11.853 E(VDW )=252.392 E(ELEC)=623.020 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=9.569 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 742740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3416.320 E(kin)=8636.851 temperature=490.438 | | Etotal =-12053.171 grad(E)=36.239 E(BOND)=3365.854 E(ANGL)=2661.877 | | E(DIHE)=1809.331 E(IMPR)=176.001 E(VDW )=496.891 E(ELEC)=-20649.144 | | E(HARM)=0.000 E(CDIH)=13.940 E(NCS )=0.000 E(NOE )=72.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3458.555 E(kin)=8790.788 temperature=499.179 | | Etotal =-12249.343 grad(E)=35.941 E(BOND)=3291.379 E(ANGL)=2587.484 | | E(DIHE)=1830.561 E(IMPR)=181.773 E(VDW )=493.150 E(ELEC)=-20741.125 | | E(HARM)=0.000 E(CDIH)=19.430 E(NCS )=0.000 E(NOE )=88.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.560 E(kin)=64.959 temperature=3.689 | | Etotal =65.568 grad(E)=0.240 E(BOND)=52.363 E(ANGL)=41.876 | | E(DIHE)=9.363 E(IMPR)=6.642 E(VDW )=42.178 E(ELEC)=65.974 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=5.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3898.869 E(kin)=8793.006 temperature=499.305 | | Etotal =-12691.876 grad(E)=35.687 E(BOND)=3277.713 E(ANGL)=2608.707 | | E(DIHE)=1830.802 E(IMPR)=182.160 E(VDW )=663.517 E(ELEC)=-21364.746 | | E(HARM)=0.000 E(CDIH)=19.918 E(NCS )=0.000 E(NOE )=90.052 | | 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 1650 steps ----------------------- | E(kin)+E(total)=513.748 E(kin)=67.759 temperature=3.848 | | Etotal =488.435 grad(E)=0.457 E(BOND)=62.457 E(ANGL)=81.906 | | E(DIHE)=19.486 E(IMPR)=11.729 E(VDW )=250.464 E(ELEC)=623.439 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=9.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3578.015 E(kin)=8878.571 temperature=504.164 | | Etotal =-12456.586 grad(E)=35.836 E(BOND)=3226.032 E(ANGL)=2600.684 | | E(DIHE)=1776.710 E(IMPR)=189.827 E(VDW )=470.820 E(ELEC)=-20822.824 | | E(HARM)=0.000 E(CDIH)=17.224 E(NCS )=0.000 E(NOE )=84.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3482.986 E(kin)=8831.795 temperature=501.508 | | Etotal =-12314.781 grad(E)=35.906 E(BOND)=3279.067 E(ANGL)=2589.074 | | E(DIHE)=1802.754 E(IMPR)=182.810 E(VDW )=493.039 E(ELEC)=-20768.057 | | E(HARM)=0.000 E(CDIH)=19.172 E(NCS )=0.000 E(NOE )=87.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.312 E(kin)=60.945 temperature=3.461 | | Etotal =100.512 grad(E)=0.196 E(BOND)=51.691 E(ANGL)=51.704 | | E(DIHE)=17.580 E(IMPR)=7.337 E(VDW )=24.132 E(ELEC)=67.708 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=9.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3886.638 E(kin)=8794.147 temperature=499.370 | | Etotal =-12680.785 grad(E)=35.693 E(BOND)=3277.753 E(ANGL)=2608.130 | | E(DIHE)=1829.977 E(IMPR)=182.180 E(VDW )=658.503 E(ELEC)=-21347.197 | | E(HARM)=0.000 E(CDIH)=19.896 E(NCS )=0.000 E(NOE )=89.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=511.190 E(kin)=67.886 temperature=3.855 | | Etotal =485.704 grad(E)=0.453 E(BOND)=62.167 E(ANGL)=81.246 | | E(DIHE)=20.002 E(IMPR)=11.624 E(VDW )=248.463 E(ELEC)=622.530 | | E(HARM)=0.000 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=9.491 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3592.454 E(kin)=8786.875 temperature=498.957 | | Etotal =-12379.329 grad(E)=36.017 E(BOND)=3350.313 E(ANGL)=2537.336 | | E(DIHE)=1843.996 E(IMPR)=177.167 E(VDW )=505.417 E(ELEC)=-20926.991 | | E(HARM)=0.000 E(CDIH)=22.614 E(NCS )=0.000 E(NOE )=110.819 | | 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)=-3568.829 E(kin)=8804.443 temperature=499.955 | | Etotal =-12373.272 grad(E)=35.803 E(BOND)=3271.647 E(ANGL)=2583.742 | | E(DIHE)=1808.231 E(IMPR)=190.233 E(VDW )=504.642 E(ELEC)=-20847.789 | | E(HARM)=0.000 E(CDIH)=20.249 E(NCS )=0.000 E(NOE )=95.772 | | 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)=21.505 E(kin)=49.207 temperature=2.794 | | Etotal =50.080 grad(E)=0.224 E(BOND)=33.832 E(ANGL)=46.799 | | E(DIHE)=25.000 E(IMPR)=7.801 E(VDW )=41.894 E(ELEC)=34.594 | | E(HARM)=0.000 E(CDIH)=6.674 E(NCS )=0.000 E(NOE )=7.523 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-3877.557 E(kin)=8794.441 temperature=499.387 | | Etotal =-12671.999 grad(E)=35.696 E(BOND)=3277.579 E(ANGL)=2607.433 | | E(DIHE)=1829.356 E(IMPR)=182.410 E(VDW )=654.107 E(ELEC)=-21332.928 | | E(HARM)=0.000 E(CDIH)=19.906 E(NCS )=0.000 E(NOE )=90.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=506.622 E(kin)=67.445 temperature=3.830 | | Etotal =481.523 grad(E)=0.448 E(BOND)=61.547 E(ANGL)=80.569 | | E(DIHE)=20.485 E(IMPR)=11.610 E(VDW )=246.327 E(ELEC)=619.215 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=9.489 | | 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 741933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3653.799 E(kin)=8881.132 temperature=504.309 | | Etotal =-12534.931 grad(E)=35.082 E(BOND)=3268.332 E(ANGL)=2481.926 | | E(DIHE)=1827.080 E(IMPR)=182.649 E(VDW )=597.854 E(ELEC)=-21020.450 | | E(HARM)=0.000 E(CDIH)=18.394 E(NCS )=0.000 E(NOE )=109.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3659.473 E(kin)=8813.170 temperature=500.450 | | Etotal =-12472.644 grad(E)=35.681 E(BOND)=3251.598 E(ANGL)=2548.180 | | E(DIHE)=1824.068 E(IMPR)=180.720 E(VDW )=557.763 E(ELEC)=-20951.120 | | E(HARM)=0.000 E(CDIH)=18.077 E(NCS )=0.000 E(NOE )=98.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.611 E(kin)=66.018 temperature=3.749 | | Etotal =67.791 grad(E)=0.422 E(BOND)=39.709 E(ANGL)=47.821 | | E(DIHE)=8.379 E(IMPR)=5.410 E(VDW )=62.720 E(ELEC)=47.455 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=8.441 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3871.499 E(kin)=8794.962 temperature=499.416 | | Etotal =-12666.461 grad(E)=35.696 E(BOND)=3276.857 E(ANGL)=2605.787 | | E(DIHE)=1829.209 E(IMPR)=182.363 E(VDW )=651.431 E(ELEC)=-21322.322 | | E(HARM)=0.000 E(CDIH)=19.856 E(NCS )=0.000 E(NOE )=90.359 | | 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 1800 steps ----------------------- | E(kin)+E(total)=500.843 E(kin)=67.476 temperature=3.832 | | Etotal =476.051 grad(E)=0.448 E(BOND)=61.195 E(ANGL)=80.433 | | E(DIHE)=20.265 E(IMPR)=11.487 E(VDW )=243.622 E(ELEC)=613.821 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=9.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 743932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3738.420 E(kin)=8823.622 temperature=501.044 | | Etotal =-12562.043 grad(E)=35.143 E(BOND)=3284.532 E(ANGL)=2534.297 | | E(DIHE)=1789.239 E(IMPR)=169.183 E(VDW )=617.802 E(ELEC)=-21068.590 | | E(HARM)=0.000 E(CDIH)=16.048 E(NCS )=0.000 E(NOE )=95.447 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3672.424 E(kin)=8814.700 temperature=500.537 | | Etotal =-12487.123 grad(E)=35.703 E(BOND)=3264.996 E(ANGL)=2552.975 | | E(DIHE)=1803.435 E(IMPR)=176.307 E(VDW )=637.555 E(ELEC)=-21030.392 | | E(HARM)=0.000 E(CDIH)=20.664 E(NCS )=0.000 E(NOE )=87.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.200 E(kin)=66.555 temperature=3.779 | | Etotal =74.911 grad(E)=0.406 E(BOND)=38.502 E(ANGL)=56.338 | | E(DIHE)=6.758 E(IMPR)=4.643 E(VDW )=25.094 E(ELEC)=25.408 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=9.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3866.119 E(kin)=8795.495 temperature=499.446 | | Etotal =-12661.614 grad(E)=35.696 E(BOND)=3276.536 E(ANGL)=2604.360 | | E(DIHE)=1828.512 E(IMPR)=182.199 E(VDW )=651.056 E(ELEC)=-21314.432 | | E(HARM)=0.000 E(CDIH)=19.877 E(NCS )=0.000 E(NOE )=90.277 | | 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 1850 steps ----------------------- | E(kin)+E(total)=495.112 E(kin)=67.528 temperature=3.835 | | Etotal =470.635 grad(E)=0.447 E(BOND)=60.724 E(ANGL)=80.335 | | E(DIHE)=20.452 E(IMPR)=11.399 E(VDW )=240.353 E(ELEC)=607.331 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=9.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3695.000 E(kin)=8746.224 temperature=496.649 | | Etotal =-12441.224 grad(E)=35.744 E(BOND)=3313.045 E(ANGL)=2539.199 | | E(DIHE)=1815.985 E(IMPR)=172.821 E(VDW )=653.693 E(ELEC)=-21050.578 | | E(HARM)=0.000 E(CDIH)=27.714 E(NCS )=0.000 E(NOE )=86.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3688.187 E(kin)=8799.198 temperature=499.657 | | Etotal =-12487.384 grad(E)=35.702 E(BOND)=3258.809 E(ANGL)=2567.020 | | E(DIHE)=1803.035 E(IMPR)=179.547 E(VDW )=643.927 E(ELEC)=-21040.463 | | E(HARM)=0.000 E(CDIH)=18.131 E(NCS )=0.000 E(NOE )=82.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.660 E(kin)=64.688 temperature=3.673 | | Etotal =70.560 grad(E)=0.435 E(BOND)=38.816 E(ANGL)=67.666 | | E(DIHE)=6.739 E(IMPR)=7.259 E(VDW )=22.299 E(ELEC)=34.775 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=7.828 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-3861.437 E(kin)=8795.593 temperature=499.452 | | Etotal =-12657.029 grad(E)=35.696 E(BOND)=3276.070 E(ANGL)=2603.377 | | E(DIHE)=1827.842 E(IMPR)=182.129 E(VDW )=650.868 E(ELEC)=-21307.222 | | E(HARM)=0.000 E(CDIH)=19.832 E(NCS )=0.000 E(NOE )=90.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=489.409 E(kin)=67.457 temperature=3.831 | | Etotal =465.378 grad(E)=0.446 E(BOND)=60.317 E(ANGL)=80.250 | | E(DIHE)=20.618 E(IMPR)=11.317 E(VDW )=237.200 E(ELEC)=600.916 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=9.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 747397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3631.468 E(kin)=8764.900 temperature=497.709 | | Etotal =-12396.368 grad(E)=35.699 E(BOND)=3225.074 E(ANGL)=2642.605 | | E(DIHE)=1816.951 E(IMPR)=188.529 E(VDW )=671.359 E(ELEC)=-21064.385 | | E(HARM)=0.000 E(CDIH)=19.957 E(NCS )=0.000 E(NOE )=103.542 | | 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)=-3738.533 E(kin)=8797.438 temperature=499.557 | | Etotal =-12535.971 grad(E)=35.680 E(BOND)=3260.444 E(ANGL)=2563.034 | | E(DIHE)=1809.777 E(IMPR)=178.158 E(VDW )=647.918 E(ELEC)=-21106.252 | | E(HARM)=0.000 E(CDIH)=19.284 E(NCS )=0.000 E(NOE )=91.666 | | 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)=43.513 E(kin)=59.914 temperature=3.402 | | Etotal =78.833 grad(E)=0.234 E(BOND)=53.539 E(ANGL)=48.711 | | E(DIHE)=16.154 E(IMPR)=6.631 E(VDW )=18.035 E(ELEC)=42.825 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=9.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3858.285 E(kin)=8795.640 temperature=499.455 | | Etotal =-12653.925 grad(E)=35.696 E(BOND)=3275.669 E(ANGL)=2602.343 | | E(DIHE)=1827.378 E(IMPR)=182.027 E(VDW )=650.792 E(ELEC)=-21302.069 | | E(HARM)=0.000 E(CDIH)=19.817 E(NCS )=0.000 E(NOE )=90.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=483.534 E(kin)=67.275 temperature=3.820 | | Etotal =459.945 grad(E)=0.442 E(BOND)=60.203 E(ANGL)=79.853 | | E(DIHE)=20.714 E(IMPR)=11.239 E(VDW )=234.157 E(ELEC)=594.051 | | E(HARM)=0.000 E(CDIH)=5.358 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 747804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3542.226 E(kin)=8763.913 temperature=497.653 | | Etotal =-12306.139 grad(E)=36.293 E(BOND)=3329.182 E(ANGL)=2583.931 | | E(DIHE)=1809.318 E(IMPR)=183.082 E(VDW )=645.522 E(ELEC)=-20979.082 | | E(HARM)=0.000 E(CDIH)=23.910 E(NCS )=0.000 E(NOE )=97.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3552.094 E(kin)=8797.337 temperature=499.551 | | Etotal =-12349.431 grad(E)=35.834 E(BOND)=3278.979 E(ANGL)=2575.685 | | E(DIHE)=1815.086 E(IMPR)=187.101 E(VDW )=704.559 E(ELEC)=-21024.301 | | E(HARM)=0.000 E(CDIH)=20.018 E(NCS )=0.000 E(NOE )=93.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.988 E(kin)=54.136 temperature=3.074 | | Etotal =69.206 grad(E)=0.241 E(BOND)=34.690 E(ANGL)=32.158 | | E(DIHE)=6.926 E(IMPR)=6.575 E(VDW )=59.798 E(ELEC)=49.509 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=10.987 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-3850.630 E(kin)=8795.682 temperature=499.457 | | Etotal =-12646.313 grad(E)=35.699 E(BOND)=3275.752 E(ANGL)=2601.676 | | E(DIHE)=1827.071 E(IMPR)=182.154 E(VDW )=652.137 E(ELEC)=-21295.125 | | E(HARM)=0.000 E(CDIH)=19.823 E(NCS )=0.000 E(NOE )=90.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=479.912 E(kin)=66.978 temperature=3.803 | | Etotal =456.771 grad(E)=0.439 E(BOND)=59.700 E(ANGL)=79.122 | | E(DIHE)=20.572 E(IMPR)=11.174 E(VDW )=231.557 E(ELEC)=588.232 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=9.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 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: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5908 SELRPN: 0 atoms have been selected out of 5908 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.03207 -0.00570 0.00661 ang. mom. [amu A/ps] : -48104.53666-241987.21784-261745.88763 kin. ener. [Kcal/mol] : 0.38999 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/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 14986 exclusions, 5043 interactions(1-4) and 9943 GB exclusions NBONDS: found 747706 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)=-722.456 E(kin)=8834.892 temperature=501.684 | | Etotal =-9557.348 grad(E)=45.543 E(BOND)=4732.761 E(ANGL)=2649.698 | | E(DIHE)=3015.531 E(IMPR)=256.315 E(VDW )=645.522 E(ELEC)=-20979.082 | | E(HARM)=0.000 E(CDIH)=23.910 E(NCS )=0.000 E(NOE )=97.998 | | 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 747224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2200.299 E(kin)=8796.313 temperature=499.493 | | Etotal =-10996.612 grad(E)=39.640 E(BOND)=3434.805 E(ANGL)=2626.279 | | E(DIHE)=2881.156 E(IMPR)=233.575 E(VDW )=538.878 E(ELEC)=-20825.176 | | E(HARM)=0.000 E(CDIH)=14.196 E(NCS )=0.000 E(NOE )=99.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1910.089 E(kin)=8974.754 temperature=509.626 | | Etotal =-10884.843 grad(E)=39.712 E(BOND)=3470.502 E(ANGL)=2589.238 | | E(DIHE)=2921.955 E(IMPR)=245.313 E(VDW )=627.696 E(ELEC)=-20863.985 | | E(HARM)=0.000 E(CDIH)=22.357 E(NCS )=0.000 E(NOE )=102.081 | | 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)=356.569 E(kin)=276.341 temperature=15.692 | | Etotal =234.251 grad(E)=1.272 E(BOND)=155.177 E(ANGL)=81.181 | | E(DIHE)=35.253 E(IMPR)=12.464 E(VDW )=39.747 E(ELEC)=43.583 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=7.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 744542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2289.756 E(kin)=8856.483 temperature=502.910 | | Etotal =-11146.239 grad(E)=38.850 E(BOND)=3284.170 E(ANGL)=2523.750 | | E(DIHE)=2887.077 E(IMPR)=234.880 E(VDW )=682.067 E(ELEC)=-20880.045 | | E(HARM)=0.000 E(CDIH)=16.986 E(NCS )=0.000 E(NOE )=104.876 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2294.495 E(kin)=8816.318 temperature=500.629 | | Etotal =-11110.813 grad(E)=39.172 E(BOND)=3374.100 E(ANGL)=2532.375 | | E(DIHE)=2895.360 E(IMPR)=228.177 E(VDW )=615.384 E(ELEC)=-20875.948 | | E(HARM)=0.000 E(CDIH)=20.617 E(NCS )=0.000 E(NOE )=99.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.049 E(kin)=74.321 temperature=4.220 | | Etotal =69.659 grad(E)=0.383 E(BOND)=60.045 E(ANGL)=55.443 | | E(DIHE)=10.603 E(IMPR)=11.009 E(VDW )=74.733 E(ELEC)=47.572 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=5.696 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2102.292 E(kin)=8895.536 temperature=505.127 | | Etotal =-10997.828 grad(E)=39.442 E(BOND)=3422.301 E(ANGL)=2560.807 | | E(DIHE)=2908.657 E(IMPR)=236.745 E(VDW )=621.540 E(ELEC)=-20869.966 | | E(HARM)=0.000 E(CDIH)=21.487 E(NCS )=0.000 E(NOE )=100.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=317.572 E(kin)=217.300 temperature=12.339 | | Etotal =206.467 grad(E)=0.978 E(BOND)=127.145 E(ANGL)=75.103 | | E(DIHE)=29.231 E(IMPR)=14.549 E(VDW )=60.169 E(ELEC)=46.012 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=6.690 | | 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 742337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2319.466 E(kin)=9022.375 temperature=512.330 | | Etotal =-11341.841 grad(E)=38.114 E(BOND)=3187.707 E(ANGL)=2475.937 | | E(DIHE)=2848.720 E(IMPR)=220.931 E(VDW )=537.759 E(ELEC)=-20735.340 | | E(HARM)=0.000 E(CDIH)=11.398 E(NCS )=0.000 E(NOE )=111.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2359.852 E(kin)=8812.561 temperature=500.416 | | Etotal =-11172.413 grad(E)=39.017 E(BOND)=3344.431 E(ANGL)=2501.968 | | E(DIHE)=2886.550 E(IMPR)=223.191 E(VDW )=587.488 E(ELEC)=-20833.974 | | E(HARM)=0.000 E(CDIH)=20.157 E(NCS )=0.000 E(NOE )=97.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.064 E(kin)=99.499 temperature=5.650 | | Etotal =105.074 grad(E)=0.553 E(BOND)=79.201 E(ANGL)=54.510 | | E(DIHE)=16.029 E(IMPR)=7.727 E(VDW )=23.106 E(ELEC)=56.455 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=12.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2188.145 E(kin)=8867.878 temperature=503.557 | | Etotal =-11056.023 grad(E)=39.300 E(BOND)=3396.344 E(ANGL)=2541.194 | | E(DIHE)=2901.288 E(IMPR)=232.227 E(VDW )=610.190 E(ELEC)=-20857.969 | | E(HARM)=0.000 E(CDIH)=21.044 E(NCS )=0.000 E(NOE )=99.659 | | 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 150 steps ----------------------- | E(kin)+E(total)=287.443 E(kin)=190.551 temperature=10.820 | | Etotal =197.161 grad(E)=0.883 E(BOND)=119.230 E(ANGL)=74.298 | | E(DIHE)=27.638 E(IMPR)=14.207 E(VDW )=53.378 E(ELEC)=52.552 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=9.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2215.310 E(kin)=8860.879 temperature=503.159 | | Etotal =-11076.189 grad(E)=38.737 E(BOND)=3326.975 E(ANGL)=2468.256 | | E(DIHE)=2881.599 E(IMPR)=237.239 E(VDW )=494.469 E(ELEC)=-20604.112 | | E(HARM)=0.000 E(CDIH)=19.592 E(NCS )=0.000 E(NOE )=99.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2271.797 E(kin)=8790.137 temperature=499.142 | | Etotal =-11061.934 grad(E)=39.093 E(BOND)=3347.493 E(ANGL)=2509.310 | | E(DIHE)=2881.192 E(IMPR)=227.353 E(VDW )=492.410 E(ELEC)=-20635.062 | | E(HARM)=0.000 E(CDIH)=18.518 E(NCS )=0.000 E(NOE )=96.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.918 E(kin)=71.445 temperature=4.057 | | Etotal =78.136 grad(E)=0.411 E(BOND)=54.818 E(ANGL)=53.193 | | E(DIHE)=17.862 E(IMPR)=4.234 E(VDW )=34.770 E(ELEC)=75.096 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=8.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2209.058 E(kin)=8848.442 temperature=502.453 | | Etotal =-11057.501 grad(E)=39.248 E(BOND)=3384.131 E(ANGL)=2533.223 | | E(DIHE)=2896.264 E(IMPR)=231.009 E(VDW )=580.745 E(ELEC)=-20802.242 | | E(HARM)=0.000 E(CDIH)=20.412 E(NCS )=0.000 E(NOE )=98.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=252.306 E(kin)=172.167 temperature=9.776 | | Etotal =175.178 grad(E)=0.797 E(BOND)=108.906 E(ANGL)=70.979 | | E(DIHE)=26.989 E(IMPR)=12.662 E(VDW )=70.994 E(ELEC)=113.126 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=9.039 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.01622 -0.03726 -0.02747 ang. mom. [amu A/ps] : -56674.02883 22644.22996-189579.79108 kin. ener. [Kcal/mol] : 0.84930 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2661.102 E(kin)=8330.007 temperature=473.014 | | Etotal =-10991.109 grad(E)=38.060 E(BOND)=3255.275 E(ANGL)=2530.140 | | E(DIHE)=2881.599 E(IMPR)=332.135 E(VDW )=494.469 E(ELEC)=-20604.112 | | E(HARM)=0.000 E(CDIH)=19.592 E(NCS )=0.000 E(NOE )=99.794 | | 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 738070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3224.606 E(kin)=8416.948 temperature=477.951 | | Etotal =-11641.554 grad(E)=35.804 E(BOND)=2945.769 E(ANGL)=2290.001 | | E(DIHE)=2845.415 E(IMPR)=266.185 E(VDW )=515.980 E(ELEC)=-20627.237 | | E(HARM)=0.000 E(CDIH)=20.565 E(NCS )=0.000 E(NOE )=101.767 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3081.012 E(kin)=8431.765 temperature=478.792 | | Etotal =-11512.777 grad(E)=36.165 E(BOND)=2942.339 E(ANGL)=2337.055 | | E(DIHE)=2870.778 E(IMPR)=288.273 E(VDW )=505.688 E(ELEC)=-20572.994 | | E(HARM)=0.000 E(CDIH)=20.117 E(NCS )=0.000 E(NOE )=95.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.238 E(kin)=109.367 temperature=6.210 | | Etotal =87.701 grad(E)=0.428 E(BOND)=57.102 E(ANGL)=36.732 | | E(DIHE)=12.820 E(IMPR)=12.572 E(VDW )=32.894 E(ELEC)=37.570 | | E(HARM)=0.000 E(CDIH)=6.197 E(NCS )=0.000 E(NOE )=6.137 | | 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 738594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3154.140 E(kin)=8430.381 temperature=478.714 | | Etotal =-11584.521 grad(E)=35.731 E(BOND)=2863.512 E(ANGL)=2294.241 | | E(DIHE)=2884.150 E(IMPR)=265.066 E(VDW )=565.452 E(ELEC)=-20576.000 | | E(HARM)=0.000 E(CDIH)=18.201 E(NCS )=0.000 E(NOE )=100.856 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3211.548 E(kin)=8356.388 temperature=474.512 | | Etotal =-11567.936 grad(E)=35.997 E(BOND)=2920.270 E(ANGL)=2287.694 | | E(DIHE)=2875.462 E(IMPR)=264.716 E(VDW )=533.544 E(ELEC)=-20564.954 | | E(HARM)=0.000 E(CDIH)=19.265 E(NCS )=0.000 E(NOE )=96.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.987 E(kin)=49.351 temperature=2.802 | | Etotal =60.168 grad(E)=0.215 E(BOND)=57.016 E(ANGL)=25.927 | | E(DIHE)=15.401 E(IMPR)=8.617 E(VDW )=40.186 E(ELEC)=30.523 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=6.136 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3146.280 E(kin)=8394.076 temperature=476.652 | | Etotal =-11540.356 grad(E)=36.081 E(BOND)=2931.304 E(ANGL)=2312.375 | | E(DIHE)=2873.120 E(IMPR)=276.494 E(VDW )=519.616 E(ELEC)=-20568.974 | | E(HARM)=0.000 E(CDIH)=19.691 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 100 steps ----------------------- | E(kin)+E(total)=112.049 E(kin)=92.838 temperature=5.272 | | Etotal =80.102 grad(E)=0.349 E(BOND)=58.116 E(ANGL)=40.247 | | E(DIHE)=14.362 E(IMPR)=15.965 E(VDW )=39.274 E(ELEC)=34.464 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=6.137 | | 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 739171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2995.558 E(kin)=8465.682 temperature=480.718 | | Etotal =-11461.240 grad(E)=36.155 E(BOND)=2899.727 E(ANGL)=2336.229 | | E(DIHE)=2872.321 E(IMPR)=279.207 E(VDW )=416.806 E(ELEC)=-20377.782 | | E(HARM)=0.000 E(CDIH)=14.721 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)=-3121.235 E(kin)=8348.264 temperature=474.051 | | Etotal =-11469.499 grad(E)=35.979 E(BOND)=2914.170 E(ANGL)=2327.370 | | E(DIHE)=2879.912 E(IMPR)=271.329 E(VDW )=508.088 E(ELEC)=-20488.527 | | E(HARM)=0.000 E(CDIH)=17.400 E(NCS )=0.000 E(NOE )=100.759 | | 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)=75.400 E(kin)=61.234 temperature=3.477 | | Etotal =99.489 grad(E)=0.269 E(BOND)=42.982 E(ANGL)=31.945 | | E(DIHE)=9.274 E(IMPR)=12.244 E(VDW )=36.596 E(ELEC)=75.686 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=7.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3137.932 E(kin)=8378.805 temperature=475.785 | | Etotal =-11516.737 grad(E)=36.047 E(BOND)=2925.593 E(ANGL)=2317.373 | | E(DIHE)=2875.384 E(IMPR)=274.773 E(VDW )=515.773 E(ELEC)=-20542.158 | | E(HARM)=0.000 E(CDIH)=18.927 E(NCS )=0.000 E(NOE )=97.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=102.002 E(kin)=86.384 temperature=4.905 | | Etotal =93.235 grad(E)=0.328 E(BOND)=54.155 E(ANGL)=38.341 | | E(DIHE)=13.283 E(IMPR)=15.027 E(VDW )=38.785 E(ELEC)=64.338 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=6.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3020.355 E(kin)=8405.138 temperature=477.280 | | Etotal =-11425.493 grad(E)=36.076 E(BOND)=2892.263 E(ANGL)=2310.619 | | E(DIHE)=2890.863 E(IMPR)=248.476 E(VDW )=580.577 E(ELEC)=-20470.369 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=102.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3098.474 E(kin)=8366.836 temperature=475.105 | | Etotal =-11465.310 grad(E)=35.983 E(BOND)=2915.656 E(ANGL)=2319.751 | | E(DIHE)=2879.254 E(IMPR)=269.560 E(VDW )=551.121 E(ELEC)=-20516.695 | | E(HARM)=0.000 E(CDIH)=18.121 E(NCS )=0.000 E(NOE )=97.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.962 E(kin)=64.152 temperature=3.643 | | Etotal =72.350 grad(E)=0.276 E(BOND)=48.361 E(ANGL)=32.722 | | E(DIHE)=12.526 E(IMPR)=9.807 E(VDW )=75.045 E(ELEC)=94.909 | | E(HARM)=0.000 E(CDIH)=5.436 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3128.067 E(kin)=8375.813 temperature=475.615 | | Etotal =-11503.880 grad(E)=36.031 E(BOND)=2923.109 E(ANGL)=2317.968 | | E(DIHE)=2876.351 E(IMPR)=273.469 E(VDW )=524.610 E(ELEC)=-20535.793 | | E(HARM)=0.000 E(CDIH)=18.726 E(NCS )=0.000 E(NOE )=97.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.740 E(kin)=81.562 temperature=4.631 | | Etotal =91.236 grad(E)=0.317 E(BOND)=52.941 E(ANGL)=37.030 | | E(DIHE)=13.204 E(IMPR)=14.089 E(VDW )=52.635 E(ELEC)=74.014 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=6.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.02623 0.00502 0.04761 ang. mom. [amu A/ps] : 161077.71667 565.10081 -13527.96623 kin. ener. [Kcal/mol] : 1.05179 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3339.893 E(kin)=7982.023 temperature=453.254 | | Etotal =-11321.916 grad(E)=35.572 E(BOND)=2833.008 E(ANGL)=2374.061 | | E(DIHE)=2890.863 E(IMPR)=347.866 E(VDW )=580.577 E(ELEC)=-20470.369 | | E(HARM)=0.000 E(CDIH)=19.949 E(NCS )=0.000 E(NOE )=102.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3865.628 E(kin)=7967.125 temperature=452.408 | | Etotal =-11832.753 grad(E)=33.940 E(BOND)=2615.378 E(ANGL)=2161.945 | | E(DIHE)=2870.275 E(IMPR)=303.090 E(VDW )=421.284 E(ELEC)=-20311.889 | | E(HARM)=0.000 E(CDIH)=18.540 E(NCS )=0.000 E(NOE )=88.626 | | 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)=-3728.880 E(kin)=7987.229 temperature=453.550 | | Etotal =-11716.109 grad(E)=34.430 E(BOND)=2703.560 E(ANGL)=2228.626 | | E(DIHE)=2873.870 E(IMPR)=308.386 E(VDW )=516.135 E(ELEC)=-20458.829 | | E(HARM)=0.000 E(CDIH)=18.294 E(NCS )=0.000 E(NOE )=93.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.046 E(kin)=73.704 temperature=4.185 | | Etotal =83.569 grad(E)=0.262 E(BOND)=41.394 E(ANGL)=53.626 | | E(DIHE)=7.600 E(IMPR)=17.256 E(VDW )=64.159 E(ELEC)=69.374 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=7.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3740.864 E(kin)=7965.967 temperature=452.342 | | Etotal =-11706.831 grad(E)=33.984 E(BOND)=2644.163 E(ANGL)=2189.172 | | E(DIHE)=2883.742 E(IMPR)=316.894 E(VDW )=578.291 E(ELEC)=-20431.628 | | E(HARM)=0.000 E(CDIH)=17.144 E(NCS )=0.000 E(NOE )=95.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3781.807 E(kin)=7908.665 temperature=449.088 | | Etotal =-11690.472 grad(E)=34.345 E(BOND)=2685.091 E(ANGL)=2209.744 | | E(DIHE)=2874.960 E(IMPR)=298.758 E(VDW )=473.182 E(ELEC)=-20347.859 | | E(HARM)=0.000 E(CDIH)=18.899 E(NCS )=0.000 E(NOE )=96.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.255 E(kin)=45.093 temperature=2.561 | | Etotal =49.594 grad(E)=0.329 E(BOND)=43.344 E(ANGL)=28.314 | | E(DIHE)=7.017 E(IMPR)=9.509 E(VDW )=53.305 E(ELEC)=52.353 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=11.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3755.344 E(kin)=7947.947 temperature=451.319 | | Etotal =-11703.290 grad(E)=34.388 E(BOND)=2694.326 E(ANGL)=2219.185 | | E(DIHE)=2874.415 E(IMPR)=303.572 E(VDW )=494.658 E(ELEC)=-20403.344 | | E(HARM)=0.000 E(CDIH)=18.596 E(NCS )=0.000 E(NOE )=95.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=101.347 E(kin)=72.635 temperature=4.125 | | Etotal =69.900 grad(E)=0.301 E(BOND)=43.375 E(ANGL)=43.907 | | E(DIHE)=7.335 E(IMPR)=14.740 E(VDW )=62.771 E(ELEC)=82.797 | | E(HARM)=0.000 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=9.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3954.665 E(kin)=7947.527 temperature=451.295 | | Etotal =-11902.192 grad(E)=33.668 E(BOND)=2615.390 E(ANGL)=2208.142 | | E(DIHE)=2865.123 E(IMPR)=288.706 E(VDW )=487.620 E(ELEC)=-20485.809 | | E(HARM)=0.000 E(CDIH)=17.219 E(NCS )=0.000 E(NOE )=101.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3842.706 E(kin)=7950.398 temperature=451.458 | | Etotal =-11793.104 grad(E)=34.284 E(BOND)=2680.055 E(ANGL)=2198.960 | | E(DIHE)=2875.141 E(IMPR)=287.081 E(VDW )=526.233 E(ELEC)=-20469.786 | | E(HARM)=0.000 E(CDIH)=14.734 E(NCS )=0.000 E(NOE )=94.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.417 E(kin)=45.804 temperature=2.601 | | Etotal =90.197 grad(E)=0.297 E(BOND)=46.914 E(ANGL)=30.154 | | E(DIHE)=13.171 E(IMPR)=15.783 E(VDW )=38.009 E(ELEC)=37.325 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=8.193 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3784.464 E(kin)=7948.764 temperature=451.365 | | Etotal =-11733.228 grad(E)=34.353 E(BOND)=2689.569 E(ANGL)=2212.443 | | E(DIHE)=2874.657 E(IMPR)=298.075 E(VDW )=505.183 E(ELEC)=-20425.491 | | E(HARM)=0.000 E(CDIH)=17.309 E(NCS )=0.000 E(NOE )=95.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.436 E(kin)=64.946 temperature=3.688 | | Etotal =88.100 grad(E)=0.303 E(BOND)=45.090 E(ANGL)=40.978 | | E(DIHE)=9.686 E(IMPR)=16.980 E(VDW )=57.705 E(ELEC)=77.561 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=9.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3796.117 E(kin)=7997.520 temperature=454.134 | | Etotal =-11793.637 grad(E)=33.896 E(BOND)=2611.360 E(ANGL)=2260.258 | | E(DIHE)=2872.841 E(IMPR)=285.707 E(VDW )=497.222 E(ELEC)=-20451.985 | | E(HARM)=0.000 E(CDIH)=16.566 E(NCS )=0.000 E(NOE )=114.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3880.602 E(kin)=7907.069 temperature=448.998 | | Etotal =-11787.671 grad(E)=34.175 E(BOND)=2674.228 E(ANGL)=2215.649 | | E(DIHE)=2877.594 E(IMPR)=286.509 E(VDW )=502.978 E(ELEC)=-20457.769 | | E(HARM)=0.000 E(CDIH)=18.681 E(NCS )=0.000 E(NOE )=94.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.990 E(kin)=38.445 temperature=2.183 | | Etotal =53.151 grad(E)=0.214 E(BOND)=42.099 E(ANGL)=34.309 | | E(DIHE)=11.640 E(IMPR)=7.811 E(VDW )=28.906 E(ELEC)=25.525 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=7.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3808.499 E(kin)=7938.340 temperature=450.773 | | Etotal =-11746.839 grad(E)=34.308 E(BOND)=2685.734 E(ANGL)=2213.244 | | E(DIHE)=2875.391 E(IMPR)=295.184 E(VDW )=504.632 E(ELEC)=-20433.561 | | E(HARM)=0.000 E(CDIH)=17.652 E(NCS )=0.000 E(NOE )=94.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.495 E(kin)=62.120 temperature=3.527 | | Etotal =84.162 grad(E)=0.294 E(BOND)=44.856 E(ANGL)=39.441 | | E(DIHE)=10.288 E(IMPR)=16.018 E(VDW )=52.031 E(ELEC)=69.785 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=8.718 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.01111 -0.00904 -0.03028 ang. mom. [amu A/ps] : 45404.71076-513067.78108-188771.99508 kin. ener. [Kcal/mol] : 0.39615 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4027.104 E(kin)=7636.508 temperature=433.634 | | Etotal =-11663.613 grad(E)=33.566 E(BOND)=2564.256 E(ANGL)=2323.104 | | E(DIHE)=2872.841 E(IMPR)=399.990 E(VDW )=497.222 E(ELEC)=-20451.985 | | E(HARM)=0.000 E(CDIH)=16.566 E(NCS )=0.000 E(NOE )=114.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 738982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4580.857 E(kin)=7538.985 temperature=428.096 | | Etotal =-12119.842 grad(E)=32.711 E(BOND)=2447.722 E(ANGL)=2068.610 | | E(DIHE)=2894.391 E(IMPR)=312.395 E(VDW )=518.035 E(ELEC)=-20467.377 | | E(HARM)=0.000 E(CDIH)=11.735 E(NCS )=0.000 E(NOE )=94.648 | | 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)=-4455.521 E(kin)=7550.695 temperature=428.761 | | Etotal =-12006.216 grad(E)=32.654 E(BOND)=2497.870 E(ANGL)=2126.250 | | E(DIHE)=2881.305 E(IMPR)=339.021 E(VDW )=496.017 E(ELEC)=-20465.493 | | E(HARM)=0.000 E(CDIH)=15.281 E(NCS )=0.000 E(NOE )=103.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.970 E(kin)=83.989 temperature=4.769 | | Etotal =100.533 grad(E)=0.251 E(BOND)=42.579 E(ANGL)=54.488 | | E(DIHE)=10.334 E(IMPR)=19.630 E(VDW )=16.513 E(ELEC)=39.869 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=5.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4733.991 E(kin)=7542.451 temperature=428.293 | | Etotal =-12276.443 grad(E)=32.113 E(BOND)=2431.660 E(ANGL)=2092.651 | | E(DIHE)=2863.270 E(IMPR)=342.108 E(VDW )=444.284 E(ELEC)=-20556.180 | | E(HARM)=0.000 E(CDIH)=14.701 E(NCS )=0.000 E(NOE )=91.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4663.892 E(kin)=7502.382 temperature=426.018 | | Etotal =-12166.274 grad(E)=32.426 E(BOND)=2467.817 E(ANGL)=2086.444 | | E(DIHE)=2875.396 E(IMPR)=313.630 E(VDW )=506.607 E(ELEC)=-20527.188 | | E(HARM)=0.000 E(CDIH)=15.660 E(NCS )=0.000 E(NOE )=95.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.273 E(kin)=48.809 temperature=2.772 | | Etotal =68.240 grad(E)=0.256 E(BOND)=45.075 E(ANGL)=32.537 | | E(DIHE)=7.022 E(IMPR)=10.563 E(VDW )=26.755 E(ELEC)=33.215 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=9.632 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4559.707 E(kin)=7526.539 temperature=427.390 | | Etotal =-12086.245 grad(E)=32.540 E(BOND)=2482.843 E(ANGL)=2106.347 | | E(DIHE)=2878.351 E(IMPR)=326.326 E(VDW )=501.312 E(ELEC)=-20496.340 | | E(HARM)=0.000 E(CDIH)=15.470 E(NCS )=0.000 E(NOE )=99.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.022 E(kin)=72.813 temperature=4.135 | | Etotal =117.416 grad(E)=0.278 E(BOND)=46.348 E(ANGL)=49.091 | | E(DIHE)=9.316 E(IMPR)=20.239 E(VDW )=22.853 E(ELEC)=47.937 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=8.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4752.251 E(kin)=7452.997 temperature=423.214 | | Etotal =-12205.249 grad(E)=32.656 E(BOND)=2520.872 E(ANGL)=2060.529 | | E(DIHE)=2892.112 E(IMPR)=302.077 E(VDW )=474.154 E(ELEC)=-20559.396 | | E(HARM)=0.000 E(CDIH)=17.609 E(NCS )=0.000 E(NOE )=86.795 | | 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)=-4789.747 E(kin)=7485.319 temperature=425.049 | | Etotal =-12275.066 grad(E)=32.268 E(BOND)=2447.052 E(ANGL)=2091.609 | | E(DIHE)=2876.959 E(IMPR)=312.314 E(VDW )=479.568 E(ELEC)=-20592.681 | | E(HARM)=0.000 E(CDIH)=15.617 E(NCS )=0.000 E(NOE )=94.495 | | 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)=24.782 E(kin)=46.944 temperature=2.666 | | Etotal =51.508 grad(E)=0.308 E(BOND)=38.732 E(ANGL)=33.195 | | E(DIHE)=12.654 E(IMPR)=13.724 E(VDW )=16.284 E(ELEC)=26.608 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=8.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4636.387 E(kin)=7512.799 temperature=426.609 | | Etotal =-12149.185 grad(E)=32.449 E(BOND)=2470.913 E(ANGL)=2101.434 | | E(DIHE)=2877.887 E(IMPR)=321.655 E(VDW )=494.064 E(ELEC)=-20528.454 | | E(HARM)=0.000 E(CDIH)=15.519 E(NCS )=0.000 E(NOE )=97.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.057 E(kin)=68.166 temperature=3.871 | | Etotal =134.158 grad(E)=0.315 E(BOND)=47.083 E(ANGL)=44.969 | | E(DIHE)=10.567 E(IMPR)=19.481 E(VDW )=23.273 E(ELEC)=61.891 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=9.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4808.435 E(kin)=7428.836 temperature=421.842 | | Etotal =-12237.271 grad(E)=32.524 E(BOND)=2424.801 E(ANGL)=2128.685 | | E(DIHE)=2857.282 E(IMPR)=299.136 E(VDW )=559.271 E(ELEC)=-20621.771 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=103.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4751.730 E(kin)=7491.163 temperature=425.381 | | Etotal =-12242.893 grad(E)=32.298 E(BOND)=2455.702 E(ANGL)=2072.215 | | E(DIHE)=2868.408 E(IMPR)=306.477 E(VDW )=498.783 E(ELEC)=-20556.818 | | E(HARM)=0.000 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=97.330 | | 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)=28.975 E(kin)=52.203 temperature=2.964 | | Etotal =59.249 grad(E)=0.263 E(BOND)=30.437 E(ANGL)=39.506 | | E(DIHE)=11.250 E(IMPR)=10.538 E(VDW )=38.496 E(ELEC)=61.455 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=5.015 | | 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)=-4665.223 E(kin)=7507.390 temperature=426.302 | | Etotal =-12172.612 grad(E)=32.412 E(BOND)=2467.110 E(ANGL)=2094.130 | | E(DIHE)=2875.517 E(IMPR)=317.860 E(VDW )=495.244 E(ELEC)=-20535.545 | | E(HARM)=0.000 E(CDIH)=15.392 E(NCS )=0.000 E(NOE )=97.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.923 E(kin)=65.223 temperature=3.704 | | Etotal =126.581 grad(E)=0.310 E(BOND)=44.018 E(ANGL)=45.463 | | E(DIHE)=11.499 E(IMPR)=18.857 E(VDW )=27.944 E(ELEC)=62.991 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=8.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.01119 -0.02204 0.01547 ang. mom. [amu A/ps] : -35742.20919 230826.78320 41051.24593 kin. ener. [Kcal/mol] : 0.30023 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5131.350 E(kin)=6970.977 temperature=395.842 | | Etotal =-12102.327 grad(E)=32.306 E(BOND)=2384.287 E(ANGL)=2184.488 | | E(DIHE)=2857.282 E(IMPR)=418.791 E(VDW )=559.271 E(ELEC)=-20621.771 | | E(HARM)=0.000 E(CDIH)=11.370 E(NCS )=0.000 E(NOE )=103.954 | | 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 742382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5554.283 E(kin)=7044.749 temperature=400.032 | | Etotal =-12599.033 grad(E)=31.312 E(BOND)=2345.888 E(ANGL)=1998.044 | | E(DIHE)=2873.624 E(IMPR)=338.965 E(VDW )=498.833 E(ELEC)=-20781.184 | | E(HARM)=0.000 E(CDIH)=14.608 E(NCS )=0.000 E(NOE )=112.190 | | 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)=-5395.849 E(kin)=7096.677 temperature=402.980 | | Etotal =-12492.526 grad(E)=31.525 E(BOND)=2379.392 E(ANGL)=2007.071 | | E(DIHE)=2869.032 E(IMPR)=345.625 E(VDW )=506.376 E(ELEC)=-20708.855 | | E(HARM)=0.000 E(CDIH)=14.234 E(NCS )=0.000 E(NOE )=94.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.471 E(kin)=51.779 temperature=2.940 | | Etotal =115.494 grad(E)=0.305 E(BOND)=30.886 E(ANGL)=41.094 | | E(DIHE)=8.173 E(IMPR)=20.590 E(VDW )=37.429 E(ELEC)=43.492 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=9.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5737.447 E(kin)=7049.258 temperature=400.288 | | Etotal =-12786.705 grad(E)=30.983 E(BOND)=2343.117 E(ANGL)=1933.405 | | E(DIHE)=2875.392 E(IMPR)=331.700 E(VDW )=647.222 E(ELEC)=-21019.270 | | E(HARM)=0.000 E(CDIH)=11.691 E(NCS )=0.000 E(NOE )=90.039 | | 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)=-5648.716 E(kin)=7065.873 temperature=401.231 | | Etotal =-12714.588 grad(E)=31.318 E(BOND)=2363.427 E(ANGL)=1963.299 | | E(DIHE)=2871.176 E(IMPR)=324.567 E(VDW )=590.729 E(ELEC)=-20939.035 | | E(HARM)=0.000 E(CDIH)=14.240 E(NCS )=0.000 E(NOE )=97.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.691 E(kin)=47.468 temperature=2.695 | | Etotal =90.002 grad(E)=0.329 E(BOND)=28.820 E(ANGL)=36.727 | | E(DIHE)=6.617 E(IMPR)=6.792 E(VDW )=47.354 E(ELEC)=98.134 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=7.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5522.282 E(kin)=7081.275 temperature=402.106 | | Etotal =-12603.557 grad(E)=31.421 E(BOND)=2371.409 E(ANGL)=1985.185 | | E(DIHE)=2870.104 E(IMPR)=335.096 E(VDW )=548.552 E(ELEC)=-20823.945 | | E(HARM)=0.000 E(CDIH)=14.237 E(NCS )=0.000 E(NOE )=95.805 | | 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 100 steps ----------------------- | E(kin)+E(total)=167.138 E(kin)=52.004 temperature=2.953 | | Etotal =151.814 grad(E)=0.334 E(BOND)=30.919 E(ANGL)=44.696 | | E(DIHE)=7.513 E(IMPR)=18.599 E(VDW )=60.004 E(ELEC)=137.865 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=8.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5733.507 E(kin)=7020.951 temperature=398.680 | | Etotal =-12754.458 grad(E)=31.276 E(BOND)=2375.080 E(ANGL)=1929.327 | | E(DIHE)=2857.126 E(IMPR)=328.558 E(VDW )=617.761 E(ELEC)=-20980.247 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=102.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5727.402 E(kin)=7044.076 temperature=399.993 | | Etotal =-12771.478 grad(E)=31.253 E(BOND)=2361.062 E(ANGL)=1924.770 | | E(DIHE)=2872.606 E(IMPR)=323.595 E(VDW )=621.114 E(ELEC)=-20983.744 | | E(HARM)=0.000 E(CDIH)=15.827 E(NCS )=0.000 E(NOE )=93.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.931 E(kin)=31.085 temperature=1.765 | | Etotal =31.661 grad(E)=0.146 E(BOND)=32.887 E(ANGL)=24.141 | | E(DIHE)=5.968 E(IMPR)=7.941 E(VDW )=24.814 E(ELEC)=26.955 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=7.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5590.655 E(kin)=7068.875 temperature=401.401 | | Etotal =-12659.531 grad(E)=31.365 E(BOND)=2367.960 E(ANGL)=1965.047 | | E(DIHE)=2870.938 E(IMPR)=331.262 E(VDW )=572.740 E(ELEC)=-20877.211 | | E(HARM)=0.000 E(CDIH)=14.767 E(NCS )=0.000 E(NOE )=94.967 | | 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 150 steps ----------------------- | E(kin)+E(total)=167.418 E(kin)=49.321 temperature=2.801 | | Etotal =148.207 grad(E)=0.296 E(BOND)=31.963 E(ANGL)=48.345 | | E(DIHE)=7.134 E(IMPR)=16.764 E(VDW )=61.446 E(ELEC)=136.337 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=8.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5759.389 E(kin)=7115.424 temperature=404.045 | | Etotal =-12874.813 grad(E)=30.959 E(BOND)=2341.758 E(ANGL)=1894.461 | | E(DIHE)=2880.135 E(IMPR)=329.534 E(VDW )=627.595 E(ELEC)=-21055.951 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=92.958 | | 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)=-5682.083 E(kin)=7048.919 temperature=400.268 | | Etotal =-12731.002 grad(E)=31.325 E(BOND)=2362.311 E(ANGL)=1929.689 | | E(DIHE)=2865.392 E(IMPR)=339.604 E(VDW )=591.425 E(ELEC)=-20932.140 | | E(HARM)=0.000 E(CDIH)=14.190 E(NCS )=0.000 E(NOE )=98.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.029 E(kin)=46.381 temperature=2.634 | | Etotal =64.736 grad(E)=0.153 E(BOND)=23.116 E(ANGL)=27.188 | | E(DIHE)=7.623 E(IMPR)=8.136 E(VDW )=19.859 E(ELEC)=72.469 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=4.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5613.512 E(kin)=7063.886 temperature=401.118 | | Etotal =-12677.399 grad(E)=31.355 E(BOND)=2366.548 E(ANGL)=1956.207 | | E(DIHE)=2869.552 E(IMPR)=333.347 E(VDW )=577.411 E(ELEC)=-20890.943 | | E(HARM)=0.000 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=95.857 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.900 E(kin)=49.365 temperature=2.803 | | Etotal =135.939 grad(E)=0.268 E(BOND)=30.096 E(ANGL)=46.606 | | E(DIHE)=7.646 E(IMPR)=15.503 E(VDW )=54.734 E(ELEC)=125.776 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=7.628 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.05351 0.02345 0.02767 ang. mom. [amu A/ps] : 26889.57530-100737.72125 300287.79489 kin. ener. [Kcal/mol] : 1.47499 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6239.846 E(kin)=6488.861 temperature=368.466 | | Etotal =-12728.707 grad(E)=30.813 E(BOND)=2304.126 E(ANGL)=1946.385 | | E(DIHE)=2880.135 E(IMPR)=461.348 E(VDW )=627.595 E(ELEC)=-21055.951 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=92.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6529.325 E(kin)=6655.047 temperature=377.903 | | Etotal =-13184.372 grad(E)=30.068 E(BOND)=2265.541 E(ANGL)=1817.080 | | E(DIHE)=2879.833 E(IMPR)=303.365 E(VDW )=589.822 E(ELEC)=-21160.125 | | E(HARM)=0.000 E(CDIH)=24.191 E(NCS )=0.000 E(NOE )=95.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6402.925 E(kin)=6643.054 temperature=377.221 | | Etotal =-13045.979 grad(E)=30.185 E(BOND)=2268.158 E(ANGL)=1846.106 | | E(DIHE)=2870.586 E(IMPR)=348.631 E(VDW )=609.872 E(ELEC)=-21095.175 | | E(HARM)=0.000 E(CDIH)=11.981 E(NCS )=0.000 E(NOE )=93.862 | | 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)=88.961 E(kin)=50.669 temperature=2.877 | | Etotal =92.577 grad(E)=0.345 E(BOND)=40.456 E(ANGL)=48.318 | | E(DIHE)=8.796 E(IMPR)=33.509 E(VDW )=16.205 E(ELEC)=26.191 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=8.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 740373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6705.902 E(kin)=6656.233 temperature=377.970 | | Etotal =-13362.135 grad(E)=29.729 E(BOND)=2217.476 E(ANGL)=1764.765 | | E(DIHE)=2884.571 E(IMPR)=346.752 E(VDW )=569.783 E(ELEC)=-21247.887 | | E(HARM)=0.000 E(CDIH)=16.291 E(NCS )=0.000 E(NOE )=86.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6634.062 E(kin)=6625.277 temperature=376.212 | | Etotal =-13259.339 grad(E)=29.908 E(BOND)=2254.682 E(ANGL)=1798.183 | | E(DIHE)=2880.482 E(IMPR)=329.062 E(VDW )=651.000 E(ELEC)=-21280.582 | | E(HARM)=0.000 E(CDIH)=14.609 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)=33.521 E(kin)=42.171 temperature=2.395 | | Etotal =49.830 grad(E)=0.241 E(BOND)=39.314 E(ANGL)=23.720 | | E(DIHE)=4.253 E(IMPR)=11.329 E(VDW )=55.450 E(ELEC)=61.564 | | E(HARM)=0.000 E(CDIH)=2.919 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6518.494 E(kin)=6634.166 temperature=376.717 | | Etotal =-13152.659 grad(E)=30.046 E(BOND)=2261.420 E(ANGL)=1822.145 | | E(DIHE)=2875.534 E(IMPR)=338.847 E(VDW )=630.436 E(ELEC)=-21187.879 | | E(HARM)=0.000 E(CDIH)=13.295 E(NCS )=0.000 E(NOE )=93.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.697 E(kin)=47.454 temperature=2.695 | | Etotal =130.028 grad(E)=0.328 E(BOND)=40.455 E(ANGL)=44.975 | | E(DIHE)=8.498 E(IMPR)=26.857 E(VDW )=45.733 E(ELEC)=104.077 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=7.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6697.301 E(kin)=6672.199 temperature=378.876 | | Etotal =-13369.500 grad(E)=29.345 E(BOND)=2217.542 E(ANGL)=1820.629 | | E(DIHE)=2851.624 E(IMPR)=331.855 E(VDW )=617.791 E(ELEC)=-21319.797 | | E(HARM)=0.000 E(CDIH)=9.320 E(NCS )=0.000 E(NOE )=101.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6676.261 E(kin)=6601.838 temperature=374.881 | | Etotal =-13278.099 grad(E)=29.867 E(BOND)=2252.472 E(ANGL)=1812.206 | | E(DIHE)=2867.636 E(IMPR)=327.861 E(VDW )=630.943 E(ELEC)=-21278.204 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=95.895 | | 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)=22.780 E(kin)=38.577 temperature=2.191 | | Etotal =42.015 grad(E)=0.257 E(BOND)=39.239 E(ANGL)=28.053 | | E(DIHE)=9.792 E(IMPR)=11.106 E(VDW )=26.573 E(ELEC)=40.417 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=8.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6571.083 E(kin)=6623.390 temperature=376.105 | | Etotal =-13194.472 grad(E)=29.987 E(BOND)=2258.438 E(ANGL)=1818.832 | | E(DIHE)=2872.901 E(IMPR)=335.185 E(VDW )=630.605 E(ELEC)=-21217.987 | | E(HARM)=0.000 E(CDIH)=13.228 E(NCS )=0.000 E(NOE )=94.327 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.744 E(kin)=47.218 temperature=2.681 | | Etotal =123.922 grad(E)=0.318 E(BOND)=40.275 E(ANGL)=40.408 | | E(DIHE)=9.693 E(IMPR)=23.427 E(VDW )=40.370 E(ELEC)=97.872 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=8.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6806.115 E(kin)=6653.225 temperature=377.799 | | Etotal =-13459.340 grad(E)=29.595 E(BOND)=2217.615 E(ANGL)=1789.492 | | E(DIHE)=2847.828 E(IMPR)=325.968 E(VDW )=635.777 E(ELEC)=-21380.464 | | E(HARM)=0.000 E(CDIH)=12.120 E(NCS )=0.000 E(NOE )=92.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6769.776 E(kin)=6617.488 temperature=375.770 | | Etotal =-13387.263 grad(E)=29.812 E(BOND)=2241.049 E(ANGL)=1818.963 | | E(DIHE)=2852.506 E(IMPR)=327.322 E(VDW )=634.200 E(ELEC)=-21364.908 | | E(HARM)=0.000 E(CDIH)=12.778 E(NCS )=0.000 E(NOE )=90.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.310 E(kin)=41.484 temperature=2.356 | | Etotal =47.830 grad(E)=0.183 E(BOND)=25.470 E(ANGL)=27.593 | | E(DIHE)=5.432 E(IMPR)=10.837 E(VDW )=23.733 E(ELEC)=32.548 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=6.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6620.756 E(kin)=6621.914 temperature=376.021 | | Etotal =-13242.670 grad(E)=29.943 E(BOND)=2254.090 E(ANGL)=1818.865 | | E(DIHE)=2867.802 E(IMPR)=333.219 E(VDW )=631.504 E(ELEC)=-21254.717 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=93.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=144.796 E(kin)=45.923 temperature=2.608 | | Etotal =138.053 grad(E)=0.300 E(BOND)=37.887 E(ANGL)=37.616 | | E(DIHE)=12.484 E(IMPR)=21.274 E(VDW )=36.953 E(ELEC)=107.221 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=7.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00156 0.03510 -0.01496 ang. mom. [amu A/ps] : 45193.24805 -5674.32537 115548.06961 kin. ener. [Kcal/mol] : 0.51480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7274.869 E(kin)=6039.245 temperature=342.935 | | Etotal =-13314.115 grad(E)=29.521 E(BOND)=2182.125 E(ANGL)=1839.820 | | E(DIHE)=2847.828 E(IMPR)=456.355 E(VDW )=635.777 E(ELEC)=-21380.464 | | E(HARM)=0.000 E(CDIH)=12.120 E(NCS )=0.000 E(NOE )=92.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 741392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7641.844 E(kin)=6201.442 temperature=352.145 | | Etotal =-13843.286 grad(E)=28.896 E(BOND)=2115.151 E(ANGL)=1704.136 | | E(DIHE)=2871.936 E(IMPR)=344.852 E(VDW )=680.501 E(ELEC)=-21666.095 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=93.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7463.981 E(kin)=6211.937 temperature=352.741 | | Etotal =-13675.918 grad(E)=29.101 E(BOND)=2132.660 E(ANGL)=1752.761 | | E(DIHE)=2866.695 E(IMPR)=336.790 E(VDW )=653.671 E(ELEC)=-21520.930 | | E(HARM)=0.000 E(CDIH)=11.393 E(NCS )=0.000 E(NOE )=91.042 | | 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)=132.787 E(kin)=38.155 temperature=2.167 | | Etotal =130.202 grad(E)=0.178 E(BOND)=31.692 E(ANGL)=38.885 | | E(DIHE)=7.538 E(IMPR)=28.346 E(VDW )=14.881 E(ELEC)=78.594 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=8.601 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 741951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 742700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743316 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7832.667 E(kin)=6170.755 temperature=350.402 | | Etotal =-14003.423 grad(E)=28.897 E(BOND)=2127.489 E(ANGL)=1697.375 | | E(DIHE)=2886.598 E(IMPR)=317.177 E(VDW )=783.743 E(ELEC)=-21903.585 | | E(HARM)=0.000 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=75.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7758.518 E(kin)=6187.073 temperature=351.329 | | Etotal =-13945.592 grad(E)=28.757 E(BOND)=2106.363 E(ANGL)=1684.604 | | E(DIHE)=2866.531 E(IMPR)=329.198 E(VDW )=714.334 E(ELEC)=-21756.022 | | E(HARM)=0.000 E(CDIH)=12.837 E(NCS )=0.000 E(NOE )=96.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.049 E(kin)=33.835 temperature=1.921 | | Etotal =56.140 grad(E)=0.213 E(BOND)=30.300 E(ANGL)=24.896 | | E(DIHE)=9.377 E(IMPR)=10.908 E(VDW )=25.422 E(ELEC)=53.602 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=12.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7611.250 E(kin)=6199.505 temperature=352.035 | | Etotal =-13810.755 grad(E)=28.929 E(BOND)=2119.511 E(ANGL)=1718.682 | | E(DIHE)=2866.613 E(IMPR)=332.994 E(VDW )=684.002 E(ELEC)=-21638.476 | | E(HARM)=0.000 E(CDIH)=12.115 E(NCS )=0.000 E(NOE )=93.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.787 E(kin)=38.143 temperature=2.166 | | Etotal =168.027 grad(E)=0.261 E(BOND)=33.677 E(ANGL)=47.194 | | E(DIHE)=8.508 E(IMPR)=21.809 E(VDW )=36.795 E(ELEC)=135.433 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=10.906 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 743722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7804.305 E(kin)=6153.610 temperature=349.429 | | Etotal =-13957.915 grad(E)=29.004 E(BOND)=2136.457 E(ANGL)=1703.363 | | E(DIHE)=2877.455 E(IMPR)=324.484 E(VDW )=805.475 E(ELEC)=-21912.158 | | E(HARM)=0.000 E(CDIH)=19.101 E(NCS )=0.000 E(NOE )=87.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7810.635 E(kin)=6160.191 temperature=349.802 | | Etotal =-13970.826 grad(E)=28.700 E(BOND)=2108.289 E(ANGL)=1689.699 | | E(DIHE)=2869.237 E(IMPR)=323.652 E(VDW )=821.214 E(ELEC)=-21887.015 | | E(HARM)=0.000 E(CDIH)=14.286 E(NCS )=0.000 E(NOE )=89.812 | | 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)=25.358 E(kin)=38.620 temperature=2.193 | | Etotal =42.571 grad(E)=0.211 E(BOND)=30.608 E(ANGL)=20.090 | | E(DIHE)=9.097 E(IMPR)=8.015 E(VDW )=27.805 E(ELEC)=29.450 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=10.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7677.711 E(kin)=6186.401 temperature=351.291 | | Etotal =-13864.112 grad(E)=28.853 E(BOND)=2115.771 E(ANGL)=1709.021 | | E(DIHE)=2867.488 E(IMPR)=329.880 E(VDW )=729.740 E(ELEC)=-21721.322 | | E(HARM)=0.000 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=92.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.237 E(kin)=42.550 temperature=2.416 | | Etotal =158.493 grad(E)=0.268 E(BOND)=33.111 E(ANGL)=42.498 | | E(DIHE)=8.796 E(IMPR)=18.918 E(VDW )=73.103 E(ELEC)=162.001 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=11.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 745804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7928.307 E(kin)=6172.073 temperature=350.477 | | Etotal =-14100.380 grad(E)=28.640 E(BOND)=2110.489 E(ANGL)=1680.022 | | E(DIHE)=2870.715 E(IMPR)=312.272 E(VDW )=781.043 E(ELEC)=-21975.754 | | E(HARM)=0.000 E(CDIH)=13.307 E(NCS )=0.000 E(NOE )=107.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7852.838 E(kin)=6179.314 temperature=350.888 | | Etotal =-14032.152 grad(E)=28.645 E(BOND)=2100.440 E(ANGL)=1680.216 | | E(DIHE)=2875.497 E(IMPR)=318.731 E(VDW )=799.578 E(ELEC)=-21918.412 | | E(HARM)=0.000 E(CDIH)=13.041 E(NCS )=0.000 E(NOE )=98.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.988 E(kin)=33.270 temperature=1.889 | | Etotal =51.182 grad(E)=0.149 E(BOND)=30.849 E(ANGL)=19.972 | | E(DIHE)=5.508 E(IMPR)=14.310 E(VDW )=24.470 E(ELEC)=27.046 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=8.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7721.493 E(kin)=6184.629 temperature=351.190 | | Etotal =-13906.122 grad(E)=28.801 E(BOND)=2111.938 E(ANGL)=1701.820 | | E(DIHE)=2869.490 E(IMPR)=327.093 E(VDW )=747.199 E(ELEC)=-21770.595 | | E(HARM)=0.000 E(CDIH)=12.889 E(NCS )=0.000 E(NOE )=94.044 | | 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)=169.730 E(kin)=40.547 temperature=2.302 | | Etotal =157.447 grad(E)=0.260 E(BOND)=33.230 E(ANGL)=40.123 | | E(DIHE)=8.812 E(IMPR)=18.518 E(VDW )=71.220 E(ELEC)=164.771 | | E(HARM)=0.000 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=10.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.03485 -0.00916 0.03485 ang. mom. [amu A/ps] : 138820.60760 211093.21570-167866.84727 kin. ener. [Kcal/mol] : 0.88702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8123.594 E(kin)=5838.113 temperature=331.513 | | Etotal =-13961.707 grad(E)=28.674 E(BOND)=2073.954 E(ANGL)=1730.321 | | E(DIHE)=2870.715 E(IMPR)=437.181 E(VDW )=781.043 E(ELEC)=-21975.754 | | E(HARM)=0.000 E(CDIH)=13.307 E(NCS )=0.000 E(NOE )=107.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 746766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8687.434 E(kin)=5733.883 temperature=325.595 | | Etotal =-14421.316 grad(E)=27.896 E(BOND)=2039.511 E(ANGL)=1597.367 | | E(DIHE)=2864.394 E(IMPR)=341.693 E(VDW )=798.895 E(ELEC)=-22165.008 | | E(HARM)=0.000 E(CDIH)=12.866 E(NCS )=0.000 E(NOE )=88.965 | | 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)=-8483.612 E(kin)=5790.296 temperature=328.798 | | Etotal =-14273.909 grad(E)=28.136 E(BOND)=2045.496 E(ANGL)=1620.837 | | E(DIHE)=2873.891 E(IMPR)=341.443 E(VDW )=769.974 E(ELEC)=-22031.241 | | E(HARM)=0.000 E(CDIH)=11.617 E(NCS )=0.000 E(NOE )=94.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.618 E(kin)=42.513 temperature=2.414 | | Etotal =124.111 grad(E)=0.214 E(BOND)=28.321 E(ANGL)=35.447 | | E(DIHE)=5.290 E(IMPR)=21.607 E(VDW )=34.291 E(ELEC)=80.178 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=7.050 | | 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 746865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8838.251 E(kin)=5707.205 temperature=324.080 | | Etotal =-14545.455 grad(E)=27.686 E(BOND)=2033.451 E(ANGL)=1584.317 | | E(DIHE)=2865.332 E(IMPR)=304.644 E(VDW )=843.471 E(ELEC)=-22275.711 | | E(HARM)=0.000 E(CDIH)=12.603 E(NCS )=0.000 E(NOE )=86.438 | | 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)=-8783.331 E(kin)=5741.119 temperature=326.006 | | Etotal =-14524.450 grad(E)=27.814 E(BOND)=2014.680 E(ANGL)=1593.496 | | E(DIHE)=2864.601 E(IMPR)=320.648 E(VDW )=762.405 E(ELEC)=-22183.355 | | E(HARM)=0.000 E(CDIH)=10.938 E(NCS )=0.000 E(NOE )=92.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.819 E(kin)=31.647 temperature=1.797 | | Etotal =39.069 grad(E)=0.155 E(BOND)=28.570 E(ANGL)=13.203 | | E(DIHE)=6.265 E(IMPR)=16.043 E(VDW )=32.721 E(ELEC)=50.426 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=6.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8633.472 E(kin)=5765.708 temperature=327.402 | | Etotal =-14399.180 grad(E)=27.975 E(BOND)=2030.088 E(ANGL)=1607.167 | | E(DIHE)=2869.246 E(IMPR)=331.046 E(VDW )=766.189 E(ELEC)=-22107.298 | | E(HARM)=0.000 E(CDIH)=11.277 E(NCS )=0.000 E(NOE )=93.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.455 E(kin)=44.822 temperature=2.545 | | Etotal =155.428 grad(E)=0.246 E(BOND)=32.351 E(ANGL)=30.038 | | E(DIHE)=7.429 E(IMPR)=21.685 E(VDW )=33.728 E(ELEC)=101.343 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=6.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 748174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8903.299 E(kin)=5724.388 temperature=325.056 | | Etotal =-14627.687 grad(E)=27.670 E(BOND)=2005.606 E(ANGL)=1593.054 | | E(DIHE)=2865.802 E(IMPR)=321.647 E(VDW )=813.953 E(ELEC)=-22322.675 | | E(HARM)=0.000 E(CDIH)=5.507 E(NCS )=0.000 E(NOE )=89.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8867.050 E(kin)=5732.110 temperature=325.494 | | Etotal =-14599.160 grad(E)=27.708 E(BOND)=2004.282 E(ANGL)=1573.075 | | E(DIHE)=2861.958 E(IMPR)=311.516 E(VDW )=848.836 E(ELEC)=-22304.480 | | E(HARM)=0.000 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=92.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.252 E(kin)=32.290 temperature=1.834 | | Etotal =39.082 grad(E)=0.106 E(BOND)=23.608 E(ANGL)=23.900 | | E(DIHE)=6.323 E(IMPR)=11.353 E(VDW )=16.589 E(ELEC)=23.119 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=6.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8711.331 E(kin)=5754.509 temperature=326.766 | | Etotal =-14465.840 grad(E)=27.886 E(BOND)=2021.486 E(ANGL)=1595.803 | | E(DIHE)=2866.817 E(IMPR)=324.536 E(VDW )=793.738 E(ELEC)=-22173.026 | | E(HARM)=0.000 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=93.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=189.818 E(kin)=44.020 temperature=2.500 | | Etotal =159.692 grad(E)=0.245 E(BOND)=32.117 E(ANGL)=32.407 | | E(DIHE)=7.869 E(IMPR)=21.005 E(VDW )=48.662 E(ELEC)=125.161 | | E(HARM)=0.000 E(CDIH)=2.720 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 749502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8994.374 E(kin)=5748.183 temperature=326.407 | | Etotal =-14742.557 grad(E)=27.730 E(BOND)=1990.604 E(ANGL)=1561.446 | | E(DIHE)=2850.524 E(IMPR)=321.977 E(VDW )=896.925 E(ELEC)=-22464.428 | | E(HARM)=0.000 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=88.958 | | 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)=-8975.402 E(kin)=5735.195 temperature=325.669 | | Etotal =-14710.598 grad(E)=27.612 E(BOND)=1990.344 E(ANGL)=1577.297 | | E(DIHE)=2863.173 E(IMPR)=318.475 E(VDW )=853.703 E(ELEC)=-22418.472 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=94.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.166 E(kin)=33.855 temperature=1.922 | | Etotal =35.174 grad(E)=0.174 E(BOND)=25.367 E(ANGL)=19.928 | | E(DIHE)=7.441 E(IMPR)=12.091 E(VDW )=20.716 E(ELEC)=37.423 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=5.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8777.349 E(kin)=5749.680 temperature=326.492 | | Etotal =-14527.029 grad(E)=27.817 E(BOND)=2013.701 E(ANGL)=1591.176 | | E(DIHE)=2865.906 E(IMPR)=323.021 E(VDW )=808.729 E(ELEC)=-22234.387 | | E(HARM)=0.000 E(CDIH)=11.463 E(NCS )=0.000 E(NOE )=93.362 | | 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 200 steps ----------------------- | E(kin)+E(total)=200.775 E(kin)=42.542 temperature=2.416 | | Etotal =175.122 grad(E)=0.258 E(BOND)=33.411 E(ANGL)=30.841 | | E(DIHE)=7.923 E(IMPR)=19.348 E(VDW )=50.572 E(ELEC)=152.953 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=6.430 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.05153 0.01345 0.01928 ang. mom. [amu A/ps] : -27282.34431 -18559.57294 234483.03647 kin. ener. [Kcal/mol] : 1.13237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9257.362 E(kin)=5345.054 temperature=303.515 | | Etotal =-14602.416 grad(E)=27.906 E(BOND)=1959.085 E(ANGL)=1607.198 | | E(DIHE)=2850.524 E(IMPR)=447.885 E(VDW )=896.925 E(ELEC)=-22464.428 | | E(HARM)=0.000 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=88.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9740.693 E(kin)=5278.214 temperature=299.720 | | Etotal =-15018.907 grad(E)=26.710 E(BOND)=1911.272 E(ANGL)=1475.354 | | E(DIHE)=2849.635 E(IMPR)=330.078 E(VDW )=842.503 E(ELEC)=-22522.803 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=80.943 | | 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)=-9588.563 E(kin)=5339.334 temperature=303.191 | | Etotal =-14927.897 grad(E)=27.222 E(BOND)=1927.807 E(ANGL)=1509.877 | | E(DIHE)=2862.536 E(IMPR)=329.723 E(VDW )=813.873 E(ELEC)=-22470.500 | | E(HARM)=0.000 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=89.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.806 E(kin)=59.455 temperature=3.376 | | Etotal =131.922 grad(E)=0.390 E(BOND)=33.405 E(ANGL)=43.511 | | E(DIHE)=6.572 E(IMPR)=31.895 E(VDW )=29.479 E(ELEC)=53.872 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=8.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 750773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9831.675 E(kin)=5304.116 temperature=301.191 | | Etotal =-15135.791 grad(E)=26.859 E(BOND)=1973.315 E(ANGL)=1413.578 | | E(DIHE)=2859.141 E(IMPR)=285.572 E(VDW )=898.736 E(ELEC)=-22660.713 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=87.688 | | 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)=-9781.933 E(kin)=5296.257 temperature=300.745 | | Etotal =-15078.190 grad(E)=27.001 E(BOND)=1914.963 E(ANGL)=1465.900 | | E(DIHE)=2858.799 E(IMPR)=306.220 E(VDW )=863.920 E(ELEC)=-22594.214 | | E(HARM)=0.000 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=95.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.930 E(kin)=34.728 temperature=1.972 | | Etotal =56.579 grad(E)=0.283 E(BOND)=32.137 E(ANGL)=33.914 | | E(DIHE)=5.632 E(IMPR)=13.922 E(VDW )=11.293 E(ELEC)=47.628 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=7.079 | | 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)=-9685.248 E(kin)=5317.796 temperature=301.968 | | Etotal =-15003.044 grad(E)=27.112 E(BOND)=1921.385 E(ANGL)=1487.889 | | E(DIHE)=2860.667 E(IMPR)=317.972 E(VDW )=838.897 E(ELEC)=-22532.357 | | E(HARM)=0.000 E(CDIH)=10.377 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.222 E(kin)=53.239 temperature=3.023 | | Etotal =126.291 grad(E)=0.358 E(BOND)=33.400 E(ANGL)=44.779 | | E(DIHE)=6.399 E(IMPR)=27.270 E(VDW )=33.533 E(ELEC)=80.072 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9873.291 E(kin)=5324.381 temperature=302.342 | | Etotal =-15197.672 grad(E)=26.979 E(BOND)=1943.444 E(ANGL)=1414.609 | | E(DIHE)=2864.542 E(IMPR)=288.076 E(VDW )=939.862 E(ELEC)=-22751.199 | | E(HARM)=0.000 E(CDIH)=9.351 E(NCS )=0.000 E(NOE )=93.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9835.733 E(kin)=5289.780 temperature=300.377 | | Etotal =-15125.513 grad(E)=26.950 E(BOND)=1918.948 E(ANGL)=1478.565 | | E(DIHE)=2867.389 E(IMPR)=299.275 E(VDW )=888.332 E(ELEC)=-22680.305 | | E(HARM)=0.000 E(CDIH)=10.121 E(NCS )=0.000 E(NOE )=92.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.707 E(kin)=39.396 temperature=2.237 | | Etotal =44.001 grad(E)=0.300 E(BOND)=25.068 E(ANGL)=31.930 | | E(DIHE)=6.199 E(IMPR)=10.777 E(VDW )=24.403 E(ELEC)=32.801 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=3.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9735.410 E(kin)=5308.457 temperature=301.437 | | Etotal =-15043.867 grad(E)=27.058 E(BOND)=1920.573 E(ANGL)=1484.781 | | E(DIHE)=2862.908 E(IMPR)=311.740 E(VDW )=855.375 E(ELEC)=-22581.673 | | E(HARM)=0.000 E(CDIH)=10.292 E(NCS )=0.000 E(NOE )=92.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.328 E(kin)=50.807 temperature=2.885 | | Etotal =120.877 grad(E)=0.348 E(BOND)=30.895 E(ANGL)=41.182 | | E(DIHE)=7.082 E(IMPR)=24.742 E(VDW )=38.616 E(ELEC)=97.453 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=7.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9962.658 E(kin)=5293.235 temperature=300.573 | | Etotal =-15255.893 grad(E)=26.716 E(BOND)=1920.212 E(ANGL)=1438.647 | | E(DIHE)=2855.893 E(IMPR)=316.237 E(VDW )=1010.523 E(ELEC)=-22911.512 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=108.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9953.932 E(kin)=5293.013 temperature=300.560 | | Etotal =-15246.945 grad(E)=26.779 E(BOND)=1904.665 E(ANGL)=1464.851 | | E(DIHE)=2854.786 E(IMPR)=311.558 E(VDW )=987.659 E(ELEC)=-22882.320 | | E(HARM)=0.000 E(CDIH)=9.414 E(NCS )=0.000 E(NOE )=102.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.051 E(kin)=36.681 temperature=2.083 | | Etotal =38.496 grad(E)=0.258 E(BOND)=34.390 E(ANGL)=27.565 | | E(DIHE)=6.452 E(IMPR)=13.809 E(VDW )=31.205 E(ELEC)=57.624 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=3.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9790.040 E(kin)=5304.596 temperature=301.218 | | Etotal =-15094.636 grad(E)=26.988 E(BOND)=1916.596 E(ANGL)=1479.798 | | E(DIHE)=2860.877 E(IMPR)=311.694 E(VDW )=888.446 E(ELEC)=-22656.835 | | E(HARM)=0.000 E(CDIH)=10.072 E(NCS )=0.000 E(NOE )=94.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.753 E(kin)=48.136 temperature=2.733 | | Etotal =138.064 grad(E)=0.350 E(BOND)=32.542 E(ANGL)=39.197 | | E(DIHE)=7.771 E(IMPR)=22.512 E(VDW )=68.139 E(ELEC)=157.800 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=7.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.05773 -0.06056 0.00411 ang. mom. [amu A/ps] : 74445.86589 259810.16542 194060.51933 kin. ener. [Kcal/mol] : 2.47734 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10221.914 E(kin)=4921.459 temperature=279.462 | | Etotal =-15143.373 grad(E)=26.957 E(BOND)=1890.230 E(ANGL)=1483.146 | | E(DIHE)=2855.893 E(IMPR)=414.240 E(VDW )=1010.523 E(ELEC)=-22911.512 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=108.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10845.644 E(kin)=4818.310 temperature=273.605 | | Etotal =-15663.954 grad(E)=26.135 E(BOND)=1877.868 E(ANGL)=1367.538 | | E(DIHE)=2861.951 E(IMPR)=300.217 E(VDW )=1114.797 E(ELEC)=-23279.104 | | E(HARM)=0.000 E(CDIH)=9.696 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10601.417 E(kin)=4917.481 temperature=279.236 | | Etotal =-15518.898 grad(E)=26.281 E(BOND)=1843.909 E(ANGL)=1409.974 | | E(DIHE)=2865.386 E(IMPR)=297.486 E(VDW )=1033.666 E(ELEC)=-23078.905 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=99.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.681 E(kin)=38.091 temperature=2.163 | | Etotal =151.804 grad(E)=0.263 E(BOND)=30.151 E(ANGL)=46.183 | | E(DIHE)=6.197 E(IMPR)=22.811 E(VDW )=44.597 E(ELEC)=118.375 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=7.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10999.582 E(kin)=4900.920 temperature=278.296 | | Etotal =-15900.502 grad(E)=25.434 E(BOND)=1776.815 E(ANGL)=1317.541 | | E(DIHE)=2860.595 E(IMPR)=287.454 E(VDW )=1104.490 E(ELEC)=-23355.947 | | E(HARM)=0.000 E(CDIH)=9.391 E(NCS )=0.000 E(NOE )=99.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10925.988 E(kin)=4862.722 temperature=276.127 | | Etotal =-15788.710 grad(E)=25.856 E(BOND)=1810.814 E(ANGL)=1369.003 | | E(DIHE)=2867.336 E(IMPR)=282.656 E(VDW )=1099.604 E(ELEC)=-23325.500 | | E(HARM)=0.000 E(CDIH)=10.392 E(NCS )=0.000 E(NOE )=96.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.075 E(kin)=29.043 temperature=1.649 | | Etotal =58.282 grad(E)=0.218 E(BOND)=28.771 E(ANGL)=26.139 | | E(DIHE)=8.163 E(IMPR)=8.639 E(VDW )=15.697 E(ELEC)=37.136 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10763.703 E(kin)=4890.102 temperature=277.681 | | Etotal =-15653.804 grad(E)=26.069 E(BOND)=1827.361 E(ANGL)=1389.488 | | E(DIHE)=2866.361 E(IMPR)=290.071 E(VDW )=1066.635 E(ELEC)=-23202.203 | | E(HARM)=0.000 E(CDIH)=10.067 E(NCS )=0.000 E(NOE )=98.415 | | 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)=209.798 E(kin)=43.553 temperature=2.473 | | Etotal =177.257 grad(E)=0.321 E(BOND)=33.797 E(ANGL)=42.752 | | E(DIHE)=7.312 E(IMPR)=18.774 E(VDW )=46.953 E(ELEC)=151.321 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=7.086 | | 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 758725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11009.233 E(kin)=4859.239 temperature=275.929 | | Etotal =-15868.471 grad(E)=25.750 E(BOND)=1862.257 E(ANGL)=1308.380 | | E(DIHE)=2870.804 E(IMPR)=280.936 E(VDW )=1078.844 E(ELEC)=-23365.603 | | E(HARM)=0.000 E(CDIH)=11.139 E(NCS )=0.000 E(NOE )=84.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11014.711 E(kin)=4843.871 temperature=275.056 | | Etotal =-15858.582 grad(E)=25.758 E(BOND)=1809.053 E(ANGL)=1346.170 | | E(DIHE)=2861.454 E(IMPR)=284.366 E(VDW )=1065.198 E(ELEC)=-23329.695 | | E(HARM)=0.000 E(CDIH)=9.127 E(NCS )=0.000 E(NOE )=95.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.544 E(kin)=29.735 temperature=1.688 | | Etotal =31.528 grad(E)=0.186 E(BOND)=24.626 E(ANGL)=26.715 | | E(DIHE)=8.485 E(IMPR)=15.631 E(VDW )=12.733 E(ELEC)=24.016 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=6.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10847.372 E(kin)=4874.691 temperature=276.806 | | Etotal =-15722.063 grad(E)=25.965 E(BOND)=1821.259 E(ANGL)=1375.049 | | E(DIHE)=2864.725 E(IMPR)=288.169 E(VDW )=1066.156 E(ELEC)=-23244.700 | | E(HARM)=0.000 E(CDIH)=9.754 E(NCS )=0.000 E(NOE )=97.525 | | 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 150 steps ----------------------- | E(kin)+E(total)=208.387 E(kin)=45.103 temperature=2.561 | | Etotal =174.919 grad(E)=0.319 E(BOND)=32.220 E(ANGL)=43.282 | | E(DIHE)=8.062 E(IMPR)=17.990 E(VDW )=39.041 E(ELEC)=138.093 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=6.976 | | 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 760850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10949.749 E(kin)=4930.922 temperature=279.999 | | Etotal =-15880.671 grad(E)=25.390 E(BOND)=1800.532 E(ANGL)=1367.525 | | E(DIHE)=2875.465 E(IMPR)=285.607 E(VDW )=1098.989 E(ELEC)=-23404.022 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=89.981 | | 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)=-10991.141 E(kin)=4836.484 temperature=274.637 | | Etotal =-15827.625 grad(E)=25.798 E(BOND)=1808.811 E(ANGL)=1361.236 | | E(DIHE)=2871.027 E(IMPR)=277.837 E(VDW )=1057.878 E(ELEC)=-23301.058 | | E(HARM)=0.000 E(CDIH)=8.932 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.173 E(kin)=37.981 temperature=2.157 | | Etotal =45.797 grad(E)=0.294 E(BOND)=32.464 E(ANGL)=26.575 | | E(DIHE)=7.191 E(IMPR)=11.035 E(VDW )=30.846 E(ELEC)=51.297 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=2.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10883.314 E(kin)=4865.140 temperature=276.264 | | Etotal =-15748.454 grad(E)=25.923 E(BOND)=1818.147 E(ANGL)=1371.596 | | E(DIHE)=2866.301 E(IMPR)=285.586 E(VDW )=1064.087 E(ELEC)=-23258.790 | | E(HARM)=0.000 E(CDIH)=9.548 E(NCS )=0.000 E(NOE )=95.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=191.387 E(kin)=46.476 temperature=2.639 | | Etotal =159.879 grad(E)=0.321 E(BOND)=32.728 E(ANGL)=40.216 | | E(DIHE)=8.314 E(IMPR)=17.123 E(VDW )=37.335 E(ELEC)=124.723 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=7.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.01166 0.01698 -0.00279 ang. mom. [amu A/ps] : 42597.45926 192591.30261 -72300.88077 kin. ener. [Kcal/mol] : 0.15249 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11461.454 E(kin)=4312.743 temperature=244.896 | | Etotal =-15774.197 grad(E)=25.728 E(BOND)=1773.792 E(ANGL)=1411.215 | | E(DIHE)=2875.465 E(IMPR)=375.130 E(VDW )=1098.989 E(ELEC)=-23404.022 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=89.981 | | 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 762449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11855.882 E(kin)=4443.390 temperature=252.315 | | Etotal =-16299.272 grad(E)=24.620 E(BOND)=1726.061 E(ANGL)=1263.136 | | E(DIHE)=2850.868 E(IMPR)=252.656 E(VDW )=1111.535 E(ELEC)=-23604.761 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=90.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11706.250 E(kin)=4452.741 temperature=252.846 | | Etotal =-16158.991 grad(E)=25.175 E(BOND)=1729.114 E(ANGL)=1278.040 | | E(DIHE)=2871.020 E(IMPR)=282.782 E(VDW )=1075.683 E(ELEC)=-23498.625 | | E(HARM)=0.000 E(CDIH)=10.175 E(NCS )=0.000 E(NOE )=92.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.116 E(kin)=48.125 temperature=2.733 | | Etotal =119.149 grad(E)=0.370 E(BOND)=36.132 E(ANGL)=42.303 | | E(DIHE)=11.866 E(IMPR)=18.797 E(VDW )=30.011 E(ELEC)=87.676 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=11.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11916.763 E(kin)=4427.371 temperature=251.405 | | Etotal =-16344.134 grad(E)=24.647 E(BOND)=1704.572 E(ANGL)=1262.339 | | E(DIHE)=2861.030 E(IMPR)=252.342 E(VDW )=1155.538 E(ELEC)=-23689.778 | | E(HARM)=0.000 E(CDIH)=9.562 E(NCS )=0.000 E(NOE )=100.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11902.326 E(kin)=4410.039 temperature=250.421 | | Etotal =-16312.365 grad(E)=24.896 E(BOND)=1717.968 E(ANGL)=1245.517 | | E(DIHE)=2861.977 E(IMPR)=263.509 E(VDW )=1128.339 E(ELEC)=-23632.017 | | E(HARM)=0.000 E(CDIH)=8.940 E(NCS )=0.000 E(NOE )=93.403 | | 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)=18.559 E(kin)=28.606 temperature=1.624 | | Etotal =30.392 grad(E)=0.273 E(BOND)=31.443 E(ANGL)=21.775 | | E(DIHE)=6.173 E(IMPR)=11.318 E(VDW )=20.383 E(ELEC)=34.373 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=4.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11804.288 E(kin)=4431.390 temperature=251.634 | | Etotal =-16235.678 grad(E)=25.036 E(BOND)=1723.541 E(ANGL)=1261.779 | | E(DIHE)=2866.499 E(IMPR)=273.145 E(VDW )=1102.011 E(ELEC)=-23565.321 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=93.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.520 E(kin)=44.978 temperature=2.554 | | Etotal =115.935 grad(E)=0.354 E(BOND)=34.324 E(ANGL)=37.367 | | E(DIHE)=10.483 E(IMPR)=18.264 E(VDW )=36.759 E(ELEC)=94.248 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=8.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12047.568 E(kin)=4441.308 temperature=252.197 | | Etotal =-16488.876 grad(E)=24.633 E(BOND)=1717.200 E(ANGL)=1207.226 | | E(DIHE)=2879.536 E(IMPR)=236.936 E(VDW )=1098.729 E(ELEC)=-23727.624 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=95.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11993.662 E(kin)=4419.283 temperature=250.946 | | Etotal =-16412.945 grad(E)=24.799 E(BOND)=1711.121 E(ANGL)=1232.488 | | E(DIHE)=2870.987 E(IMPR)=252.560 E(VDW )=1124.459 E(ELEC)=-23708.236 | | E(HARM)=0.000 E(CDIH)=9.826 E(NCS )=0.000 E(NOE )=93.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.272 E(kin)=21.709 temperature=1.233 | | Etotal =42.783 grad(E)=0.145 E(BOND)=33.795 E(ANGL)=26.884 | | E(DIHE)=7.659 E(IMPR)=7.618 E(VDW )=13.949 E(ELEC)=27.478 | | E(HARM)=0.000 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=6.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11867.413 E(kin)=4427.354 temperature=251.404 | | Etotal =-16294.767 grad(E)=24.957 E(BOND)=1719.401 E(ANGL)=1252.015 | | E(DIHE)=2867.995 E(IMPR)=266.283 E(VDW )=1109.493 E(ELEC)=-23612.959 | | E(HARM)=0.000 E(CDIH)=9.647 E(NCS )=0.000 E(NOE )=93.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.509 E(kin)=39.222 temperature=2.227 | | Etotal =128.661 grad(E)=0.321 E(BOND)=34.647 E(ANGL)=36.911 | | E(DIHE)=9.864 E(IMPR)=18.327 E(VDW )=32.828 E(ELEC)=103.500 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=8.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11987.592 E(kin)=4409.277 temperature=250.378 | | Etotal =-16396.869 grad(E)=24.874 E(BOND)=1718.034 E(ANGL)=1262.692 | | E(DIHE)=2866.285 E(IMPR)=232.995 E(VDW )=1135.738 E(ELEC)=-23709.448 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=89.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12029.799 E(kin)=4395.055 temperature=249.570 | | Etotal =-16424.853 grad(E)=24.753 E(BOND)=1703.576 E(ANGL)=1237.594 | | E(DIHE)=2871.487 E(IMPR)=254.987 E(VDW )=1106.072 E(ELEC)=-23703.185 | | E(HARM)=0.000 E(CDIH)=9.513 E(NCS )=0.000 E(NOE )=95.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.380 E(kin)=21.447 temperature=1.218 | | Etotal =32.708 grad(E)=0.128 E(BOND)=32.007 E(ANGL)=21.569 | | E(DIHE)=5.966 E(IMPR)=11.059 E(VDW )=31.292 E(ELEC)=41.026 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=6.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11908.009 E(kin)=4419.279 temperature=250.946 | | Etotal =-16327.289 grad(E)=24.906 E(BOND)=1715.445 E(ANGL)=1248.410 | | E(DIHE)=2868.868 E(IMPR)=263.459 E(VDW )=1108.638 E(ELEC)=-23635.516 | | E(HARM)=0.000 E(CDIH)=9.614 E(NCS )=0.000 E(NOE )=93.794 | | 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)=144.819 E(kin)=38.267 temperature=2.173 | | Etotal =125.920 grad(E)=0.298 E(BOND)=34.690 E(ANGL)=34.309 | | E(DIHE)=9.174 E(IMPR)=17.505 E(VDW )=32.485 E(ELEC)=99.907 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=7.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00479 0.00129 0.02577 ang. mom. [amu A/ps] :-153831.27499-252712.47438 39062.26286 kin. ener. [Kcal/mol] : 0.24308 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12331.018 E(kin)=3983.081 temperature=226.177 | | Etotal =-16314.099 grad(E)=25.283 E(BOND)=1690.933 E(ANGL)=1304.399 | | E(DIHE)=2866.285 E(IMPR)=301.159 E(VDW )=1135.738 E(ELEC)=-23709.448 | | E(HARM)=0.000 E(CDIH)=7.410 E(NCS )=0.000 E(NOE )=89.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12826.407 E(kin)=4032.976 temperature=229.010 | | Etotal =-16859.384 grad(E)=23.592 E(BOND)=1603.971 E(ANGL)=1126.108 | | E(DIHE)=2863.322 E(IMPR)=228.523 E(VDW )=1123.221 E(ELEC)=-23905.182 | | E(HARM)=0.000 E(CDIH)=8.052 E(NCS )=0.000 E(NOE )=92.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12682.739 E(kin)=4023.102 temperature=228.449 | | Etotal =-16705.841 grad(E)=23.964 E(BOND)=1625.164 E(ANGL)=1167.900 | | E(DIHE)=2864.233 E(IMPR)=255.303 E(VDW )=1103.596 E(ELEC)=-23822.430 | | E(HARM)=0.000 E(CDIH)=7.615 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 50 steps ----------------------- | E(kin)+E(total)=149.747 E(kin)=54.173 temperature=3.076 | | Etotal =113.095 grad(E)=0.338 E(BOND)=27.941 E(ANGL)=33.945 | | E(DIHE)=6.897 E(IMPR)=16.740 E(VDW )=23.077 E(ELEC)=51.427 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=6.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12959.745 E(kin)=3992.074 temperature=226.687 | | Etotal =-16951.819 grad(E)=23.425 E(BOND)=1593.842 E(ANGL)=1123.236 | | E(DIHE)=2871.438 E(IMPR)=228.459 E(VDW )=1277.843 E(ELEC)=-24141.771 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=90.084 | | 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)=-12930.075 E(kin)=3977.310 temperature=225.849 | | Etotal =-16907.386 grad(E)=23.639 E(BOND)=1602.391 E(ANGL)=1126.038 | | E(DIHE)=2860.605 E(IMPR)=239.819 E(VDW )=1163.613 E(ELEC)=-23996.609 | | E(HARM)=0.000 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=88.317 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.468 E(kin)=38.659 temperature=2.195 | | Etotal =38.424 grad(E)=0.216 E(BOND)=28.078 E(ANGL)=16.181 | | E(DIHE)=4.687 E(IMPR)=8.346 E(VDW )=69.362 E(ELEC)=72.430 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=5.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12806.407 E(kin)=4000.206 temperature=227.149 | | Etotal =-16806.614 grad(E)=23.801 E(BOND)=1613.778 E(ANGL)=1146.969 | | E(DIHE)=2862.419 E(IMPR)=247.561 E(VDW )=1133.604 E(ELEC)=-23909.519 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=90.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.620 E(kin)=52.334 temperature=2.972 | | Etotal =131.485 grad(E)=0.327 E(BOND)=30.236 E(ANGL)=33.840 | | E(DIHE)=6.169 E(IMPR)=15.326 E(VDW )=59.769 E(ELEC)=107.378 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=6.247 | | 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 768138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13132.186 E(kin)=3979.599 temperature=225.979 | | Etotal =-17111.786 grad(E)=23.174 E(BOND)=1610.005 E(ANGL)=1084.029 | | E(DIHE)=2845.939 E(IMPR)=242.908 E(VDW )=1251.755 E(ELEC)=-24244.699 | | E(HARM)=0.000 E(CDIH)=8.419 E(NCS )=0.000 E(NOE )=89.857 | | 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)=-13066.305 E(kin)=3983.325 temperature=226.190 | | Etotal =-17049.629 grad(E)=23.423 E(BOND)=1601.571 E(ANGL)=1110.223 | | E(DIHE)=2858.275 E(IMPR)=232.804 E(VDW )=1259.239 E(ELEC)=-24209.128 | | E(HARM)=0.000 E(CDIH)=7.740 E(NCS )=0.000 E(NOE )=89.646 | | 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)=68.460 E(kin)=26.491 temperature=1.504 | | Etotal =65.841 grad(E)=0.167 E(BOND)=22.439 E(ANGL)=18.429 | | E(DIHE)=9.962 E(IMPR)=8.077 E(VDW )=18.056 E(ELEC)=35.951 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=4.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12893.040 E(kin)=3994.579 temperature=226.830 | | Etotal =-16887.619 grad(E)=23.675 E(BOND)=1609.709 E(ANGL)=1134.720 | | E(DIHE)=2861.038 E(IMPR)=242.642 E(VDW )=1175.482 E(ELEC)=-24009.389 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=90.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.116 E(kin)=46.078 temperature=2.616 | | Etotal =161.537 grad(E)=0.335 E(BOND)=28.468 E(ANGL)=34.303 | | E(DIHE)=7.891 E(IMPR)=15.057 E(VDW )=77.445 E(ELEC)=167.527 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=5.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13126.585 E(kin)=3957.492 temperature=224.724 | | Etotal =-17084.077 grad(E)=23.364 E(BOND)=1618.414 E(ANGL)=1083.234 | | E(DIHE)=2867.541 E(IMPR)=236.220 E(VDW )=1255.508 E(ELEC)=-24243.272 | | E(HARM)=0.000 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=87.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13141.528 E(kin)=3961.594 temperature=224.957 | | Etotal =-17103.122 grad(E)=23.317 E(BOND)=1589.584 E(ANGL)=1110.971 | | E(DIHE)=2852.898 E(IMPR)=235.170 E(VDW )=1214.453 E(ELEC)=-24202.239 | | E(HARM)=0.000 E(CDIH)=8.869 E(NCS )=0.000 E(NOE )=87.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.485 E(kin)=21.944 temperature=1.246 | | Etotal =23.307 grad(E)=0.127 E(BOND)=21.874 E(ANGL)=14.170 | | E(DIHE)=6.091 E(IMPR)=8.336 E(VDW )=37.591 E(ELEC)=31.054 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=8.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12955.162 E(kin)=3986.333 temperature=226.361 | | Etotal =-16941.495 grad(E)=23.585 E(BOND)=1604.678 E(ANGL)=1128.783 | | E(DIHE)=2859.003 E(IMPR)=240.774 E(VDW )=1185.225 E(ELEC)=-24057.602 | | E(HARM)=0.000 E(CDIH)=8.166 E(NCS )=0.000 E(NOE )=89.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.881 E(kin)=43.781 temperature=2.486 | | Etotal =168.566 grad(E)=0.335 E(BOND)=28.344 E(ANGL)=32.225 | | E(DIHE)=8.271 E(IMPR)=14.067 E(VDW )=71.668 E(ELEC)=168.117 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=6.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.00313 0.00591 0.03210 ang. mom. [amu A/ps] : -40641.18100-114107.21204 12039.78556 kin. ener. [Kcal/mol] : 0.37959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13610.668 E(kin)=3442.299 temperature=195.469 | | Etotal =-17052.967 grad(E)=23.475 E(BOND)=1594.088 E(ANGL)=1118.476 | | E(DIHE)=2867.541 E(IMPR)=256.415 E(VDW )=1255.508 E(ELEC)=-24243.272 | | E(HARM)=0.000 E(CDIH)=10.290 E(NCS )=0.000 E(NOE )=87.988 | | 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 772155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14020.358 E(kin)=3513.853 temperature=199.532 | | Etotal =-17534.212 grad(E)=22.531 E(BOND)=1547.886 E(ANGL)=990.979 | | E(DIHE)=2849.660 E(IMPR)=213.645 E(VDW )=1250.831 E(ELEC)=-24495.016 | | E(HARM)=0.000 E(CDIH)=11.523 E(NCS )=0.000 E(NOE )=96.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13838.668 E(kin)=3573.369 temperature=202.911 | | Etotal =-17412.038 grad(E)=22.637 E(BOND)=1530.612 E(ANGL)=1023.444 | | E(DIHE)=2862.086 E(IMPR)=227.343 E(VDW )=1214.339 E(ELEC)=-24368.727 | | E(HARM)=0.000 E(CDIH)=8.849 E(NCS )=0.000 E(NOE )=90.017 | | 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)=136.157 E(kin)=31.143 temperature=1.768 | | Etotal =125.987 grad(E)=0.263 E(BOND)=21.757 E(ANGL)=30.831 | | E(DIHE)=6.945 E(IMPR)=9.856 E(VDW )=25.328 E(ELEC)=92.675 | | E(HARM)=0.000 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=9.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14077.954 E(kin)=3510.676 temperature=199.351 | | Etotal =-17588.630 grad(E)=22.234 E(BOND)=1558.272 E(ANGL)=987.068 | | E(DIHE)=2861.944 E(IMPR)=213.907 E(VDW )=1344.574 E(ELEC)=-24628.634 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=68.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14062.203 E(kin)=3528.685 temperature=200.374 | | Etotal =-17590.887 grad(E)=22.320 E(BOND)=1512.015 E(ANGL)=989.200 | | E(DIHE)=2851.505 E(IMPR)=218.914 E(VDW )=1307.569 E(ELEC)=-24571.793 | | E(HARM)=0.000 E(CDIH)=9.190 E(NCS )=0.000 E(NOE )=92.514 | | 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)=22.522 E(kin)=21.120 temperature=1.199 | | Etotal =27.487 grad(E)=0.219 E(BOND)=23.537 E(ANGL)=18.172 | | E(DIHE)=9.138 E(IMPR)=9.763 E(VDW )=33.810 E(ELEC)=56.853 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=9.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13950.435 E(kin)=3551.027 temperature=201.643 | | Etotal =-17501.462 grad(E)=22.478 E(BOND)=1521.314 E(ANGL)=1006.322 | | E(DIHE)=2856.795 E(IMPR)=223.128 E(VDW )=1260.954 E(ELEC)=-24470.260 | | E(HARM)=0.000 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=91.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.374 E(kin)=34.744 temperature=1.973 | | Etotal =127.714 grad(E)=0.289 E(BOND)=24.497 E(ANGL)=30.554 | | E(DIHE)=9.688 E(IMPR)=10.677 E(VDW )=55.365 E(ELEC)=127.356 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=9.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14135.552 E(kin)=3544.200 temperature=201.255 | | Etotal =-17679.752 grad(E)=22.041 E(BOND)=1494.753 E(ANGL)=979.189 | | E(DIHE)=2849.254 E(IMPR)=212.828 E(VDW )=1373.279 E(ELEC)=-24689.446 | | E(HARM)=0.000 E(CDIH)=6.692 E(NCS )=0.000 E(NOE )=93.698 | | 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)=-14098.935 E(kin)=3529.956 temperature=200.446 | | Etotal =-17628.891 grad(E)=22.254 E(BOND)=1508.498 E(ANGL)=994.874 | | E(DIHE)=2857.177 E(IMPR)=213.100 E(VDW )=1343.020 E(ELEC)=-24639.770 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=87.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.424 E(kin)=22.499 temperature=1.278 | | Etotal =30.710 grad(E)=0.201 E(BOND)=33.162 E(ANGL)=18.180 | | E(DIHE)=3.821 E(IMPR)=7.479 E(VDW )=24.124 E(ELEC)=42.717 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=8.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13999.935 E(kin)=3544.003 temperature=201.244 | | Etotal =-17543.939 grad(E)=22.404 E(BOND)=1517.042 E(ANGL)=1002.506 | | E(DIHE)=2856.923 E(IMPR)=219.785 E(VDW )=1288.309 E(ELEC)=-24526.763 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=89.924 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.367 E(kin)=32.744 temperature=1.859 | | Etotal =121.642 grad(E)=0.283 E(BOND)=28.340 E(ANGL)=27.598 | | E(DIHE)=8.214 E(IMPR)=10.816 E(VDW )=61.108 E(ELEC)=133.441 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=9.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14178.966 E(kin)=3547.462 temperature=201.440 | | Etotal =-17726.428 grad(E)=21.823 E(BOND)=1451.806 E(ANGL)=1026.547 | | E(DIHE)=2837.184 E(IMPR)=214.357 E(VDW )=1356.730 E(ELEC)=-24703.183 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=83.902 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14171.217 E(kin)=3526.993 temperature=200.278 | | Etotal =-17698.210 grad(E)=22.125 E(BOND)=1494.295 E(ANGL)=1004.872 | | E(DIHE)=2848.747 E(IMPR)=213.183 E(VDW )=1372.013 E(ELEC)=-24725.023 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=87.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.875 E(kin)=20.159 temperature=1.145 | | Etotal =24.888 grad(E)=0.162 E(BOND)=19.656 E(ANGL)=19.240 | | E(DIHE)=6.328 E(IMPR)=7.658 E(VDW )=31.734 E(ELEC)=29.975 | | E(HARM)=0.000 E(CDIH)=1.430 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 200 steps ----------------------------- | E(kin)+E(total)=-14042.756 E(kin)=3539.751 temperature=201.002 | | Etotal =-17582.507 grad(E)=22.334 E(BOND)=1511.355 E(ANGL)=1003.097 | | E(DIHE)=2854.879 E(IMPR)=218.135 E(VDW )=1309.235 E(ELEC)=-24576.328 | | E(HARM)=0.000 E(CDIH)=7.878 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.747 E(kin)=30.983 temperature=1.759 | | Etotal =125.359 grad(E)=0.285 E(BOND)=28.213 E(ANGL)=25.784 | | E(DIHE)=8.553 E(IMPR)=10.516 E(VDW )=66.076 E(ELEC)=144.740 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=8.657 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.01733 -0.03795 -0.01194 ang. mom. [amu A/ps] : -49086.91041 28963.75216 150407.53874 kin. ener. [Kcal/mol] : 0.66466 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14655.904 E(kin)=3044.367 temperature=172.872 | | Etotal =-17700.270 grad(E)=21.923 E(BOND)=1433.337 E(ANGL)=1061.454 | | E(DIHE)=2837.184 E(IMPR)=224.078 E(VDW )=1356.730 E(ELEC)=-24703.183 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=83.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15065.133 E(kin)=3116.200 temperature=176.951 | | Etotal =-18181.333 grad(E)=20.741 E(BOND)=1411.857 E(ANGL)=923.795 | | E(DIHE)=2841.294 E(IMPR)=204.271 E(VDW )=1315.692 E(ELEC)=-24980.991 | | E(HARM)=0.000 E(CDIH)=9.183 E(NCS )=0.000 E(NOE )=93.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14877.241 E(kin)=3133.107 temperature=177.911 | | Etotal =-18010.348 grad(E)=21.101 E(BOND)=1424.167 E(ANGL)=941.232 | | E(DIHE)=2846.412 E(IMPR)=200.805 E(VDW )=1294.905 E(ELEC)=-24813.698 | | E(HARM)=0.000 E(CDIH)=7.081 E(NCS )=0.000 E(NOE )=88.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.932 E(kin)=23.371 temperature=1.327 | | Etotal =129.419 grad(E)=0.257 E(BOND)=23.169 E(ANGL)=30.002 | | E(DIHE)=3.442 E(IMPR)=8.490 E(VDW )=26.153 E(ELEC)=84.202 | | E(HARM)=0.000 E(CDIH)=1.278 E(NCS )=0.000 E(NOE )=4.467 | | 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 779783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15177.449 E(kin)=3091.321 temperature=175.539 | | Etotal =-18268.771 grad(E)=20.428 E(BOND)=1434.433 E(ANGL)=889.394 | | E(DIHE)=2846.837 E(IMPR)=186.820 E(VDW )=1441.127 E(ELEC)=-25154.532 | | E(HARM)=0.000 E(CDIH)=5.300 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15140.618 E(kin)=3094.437 temperature=175.716 | | Etotal =-18235.056 grad(E)=20.672 E(BOND)=1404.736 E(ANGL)=892.556 | | E(DIHE)=2850.960 E(IMPR)=198.313 E(VDW )=1398.149 E(ELEC)=-25077.253 | | E(HARM)=0.000 E(CDIH)=8.795 E(NCS )=0.000 E(NOE )=88.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.630 E(kin)=28.133 temperature=1.598 | | Etotal =39.446 grad(E)=0.219 E(BOND)=22.729 E(ANGL)=13.404 | | E(DIHE)=4.938 E(IMPR)=6.708 E(VDW )=33.256 E(ELEC)=61.749 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=4.125 | | 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)=-15008.930 E(kin)=3113.772 temperature=176.814 | | Etotal =-18122.702 grad(E)=20.886 E(BOND)=1414.451 E(ANGL)=916.894 | | E(DIHE)=2848.686 E(IMPR)=199.559 E(VDW )=1346.527 E(ELEC)=-24945.475 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=88.718 | | 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)=165.081 E(kin)=32.291 temperature=1.834 | | Etotal =147.567 grad(E)=0.321 E(BOND)=24.922 E(ANGL)=33.648 | | E(DIHE)=4.826 E(IMPR)=7.752 E(VDW )=59.664 E(ELEC)=151.052 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=4.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15236.177 E(kin)=3071.849 temperature=174.433 | | Etotal =-18308.026 grad(E)=20.530 E(BOND)=1414.426 E(ANGL)=871.813 | | E(DIHE)=2843.683 E(IMPR)=201.674 E(VDW )=1451.607 E(ELEC)=-25189.401 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=91.656 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15209.332 E(kin)=3088.942 temperature=175.404 | | Etotal =-18298.273 grad(E)=20.572 E(BOND)=1406.810 E(ANGL)=890.449 | | E(DIHE)=2847.198 E(IMPR)=193.697 E(VDW )=1478.185 E(ELEC)=-25210.480 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=89.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.440 E(kin)=18.438 temperature=1.047 | | Etotal =31.945 grad(E)=0.155 E(BOND)=20.265 E(ANGL)=14.964 | | E(DIHE)=3.224 E(IMPR)=9.849 E(VDW )=15.886 E(ELEC)=32.511 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=4.524 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15075.730 E(kin)=3105.495 temperature=176.344 | | Etotal =-18181.226 grad(E)=20.782 E(BOND)=1411.904 E(ANGL)=908.079 | | E(DIHE)=2848.190 E(IMPR)=197.605 E(VDW )=1390.413 E(ELEC)=-25033.810 | | E(HARM)=0.000 E(CDIH)=7.392 E(NCS )=0.000 E(NOE )=89.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.415 E(kin)=30.748 temperature=1.746 | | Etotal =147.335 grad(E)=0.314 E(BOND)=23.747 E(ANGL)=31.383 | | E(DIHE)=4.414 E(IMPR)=8.946 E(VDW )=79.431 E(ELEC)=176.549 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=4.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15223.732 E(kin)=3069.844 temperature=174.319 | | Etotal =-18293.577 grad(E)=20.716 E(BOND)=1399.705 E(ANGL)=901.062 | | E(DIHE)=2849.396 E(IMPR)=195.607 E(VDW )=1424.342 E(ELEC)=-25153.484 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=84.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15229.817 E(kin)=3080.575 temperature=174.928 | | Etotal =-18310.392 grad(E)=20.548 E(BOND)=1399.696 E(ANGL)=879.725 | | E(DIHE)=2842.098 E(IMPR)=195.361 E(VDW )=1435.855 E(ELEC)=-25159.857 | | E(HARM)=0.000 E(CDIH)=8.658 E(NCS )=0.000 E(NOE )=88.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.385 E(kin)=19.787 temperature=1.124 | | Etotal =22.054 grad(E)=0.141 E(BOND)=17.065 E(ANGL)=17.800 | | E(DIHE)=4.446 E(IMPR)=6.658 E(VDW )=13.645 E(ELEC)=16.070 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=5.992 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15114.252 E(kin)=3099.265 temperature=175.990 | | Etotal =-18213.517 grad(E)=20.723 E(BOND)=1408.852 E(ANGL)=900.990 | | E(DIHE)=2846.667 E(IMPR)=197.044 E(VDW )=1401.774 E(ELEC)=-25065.322 | | E(HARM)=0.000 E(CDIH)=7.708 E(NCS )=0.000 E(NOE )=88.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.151 E(kin)=30.388 temperature=1.726 | | Etotal =139.752 grad(E)=0.299 E(BOND)=22.884 E(ANGL)=31.122 | | E(DIHE)=5.149 E(IMPR)=8.488 E(VDW )=71.873 E(ELEC)=162.544 | | E(HARM)=0.000 E(CDIH)=1.989 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.03037 0.01485 -0.00653 ang. mom. [amu A/ps] : 88211.16142 -29181.10312-156564.50855 kin. ener. [Kcal/mol] : 0.41850 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15641.211 E(kin)=2624.418 temperature=149.026 | | Etotal =-18265.629 grad(E)=20.853 E(BOND)=1388.714 E(ANGL)=932.271 | | E(DIHE)=2849.396 E(IMPR)=203.337 E(VDW )=1424.342 E(ELEC)=-25153.484 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=84.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 785015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16076.470 E(kin)=2680.105 temperature=152.188 | | Etotal =-18756.574 grad(E)=19.708 E(BOND)=1353.413 E(ANGL)=815.989 | | E(DIHE)=2843.435 E(IMPR)=184.555 E(VDW )=1400.003 E(ELEC)=-25444.662 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=85.492 | | 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)=-15882.806 E(kin)=2695.984 temperature=153.090 | | Etotal =-18578.790 grad(E)=19.996 E(BOND)=1340.163 E(ANGL)=847.671 | | E(DIHE)=2845.762 E(IMPR)=189.765 E(VDW )=1393.896 E(ELEC)=-25289.738 | | E(HARM)=0.000 E(CDIH)=8.280 E(NCS )=0.000 E(NOE )=85.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.534 E(kin)=26.370 temperature=1.497 | | Etotal =133.181 grad(E)=0.290 E(BOND)=29.343 E(ANGL)=29.467 | | E(DIHE)=3.377 E(IMPR)=7.568 E(VDW )=12.245 E(ELEC)=95.327 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=4.202 | | 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 785534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16189.416 E(kin)=2635.298 temperature=149.644 | | Etotal =-18824.714 grad(E)=19.366 E(BOND)=1345.665 E(ANGL)=821.899 | | E(DIHE)=2849.853 E(IMPR)=172.422 E(VDW )=1571.676 E(ELEC)=-25673.568 | | E(HARM)=0.000 E(CDIH)=8.257 E(NCS )=0.000 E(NOE )=79.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16154.868 E(kin)=2653.648 temperature=150.686 | | Etotal =-18808.516 grad(E)=19.493 E(BOND)=1319.225 E(ANGL)=811.314 | | E(DIHE)=2843.279 E(IMPR)=178.414 E(VDW )=1520.432 E(ELEC)=-25576.335 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=88.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.799 E(kin)=19.990 temperature=1.135 | | Etotal =22.379 grad(E)=0.130 E(BOND)=24.444 E(ANGL)=18.873 | | E(DIHE)=3.862 E(IMPR)=5.831 E(VDW )=51.300 E(ELEC)=77.866 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=5.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16018.837 E(kin)=2674.816 temperature=151.888 | | Etotal =-18693.653 grad(E)=19.744 E(BOND)=1329.694 E(ANGL)=829.493 | | E(DIHE)=2844.521 E(IMPR)=184.089 E(VDW )=1457.164 E(ELEC)=-25433.036 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=87.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.862 E(kin)=31.553 temperature=1.792 | | Etotal =149.374 grad(E)=0.337 E(BOND)=28.963 E(ANGL)=30.703 | | E(DIHE)=3.834 E(IMPR)=8.823 E(VDW )=73.441 E(ELEC)=167.660 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=5.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16192.788 E(kin)=2676.790 temperature=152.000 | | Etotal =-18869.577 grad(E)=19.271 E(BOND)=1265.522 E(ANGL)=813.354 | | E(DIHE)=2846.687 E(IMPR)=173.176 E(VDW )=1538.120 E(ELEC)=-25602.039 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=87.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16209.950 E(kin)=2643.100 temperature=150.087 | | Etotal =-18853.050 grad(E)=19.406 E(BOND)=1310.098 E(ANGL)=807.676 | | E(DIHE)=2851.259 E(IMPR)=175.306 E(VDW )=1536.533 E(ELEC)=-25630.090 | | E(HARM)=0.000 E(CDIH)=8.104 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.071 E(kin)=18.902 temperature=1.073 | | Etotal =20.763 grad(E)=0.160 E(BOND)=30.407 E(ANGL)=14.793 | | E(DIHE)=5.450 E(IMPR)=6.275 E(VDW )=17.751 E(ELEC)=27.698 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=4.869 | | 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)=-16082.541 E(kin)=2664.244 temperature=151.287 | | Etotal =-18746.785 grad(E)=19.632 E(BOND)=1323.162 E(ANGL)=822.220 | | E(DIHE)=2846.767 E(IMPR)=181.162 E(VDW )=1483.620 E(ELEC)=-25498.721 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=87.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.556 E(kin)=31.723 temperature=1.801 | | Etotal =143.753 grad(E)=0.331 E(BOND)=30.867 E(ANGL)=28.411 | | E(DIHE)=5.458 E(IMPR)=9.065 E(VDW )=71.419 E(ELEC)=166.206 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=4.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16186.156 E(kin)=2649.062 temperature=150.425 | | Etotal =-18835.218 grad(E)=19.501 E(BOND)=1263.678 E(ANGL)=827.771 | | E(DIHE)=2843.488 E(IMPR)=183.215 E(VDW )=1486.205 E(ELEC)=-25535.922 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=92.219 | | 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)=-16214.889 E(kin)=2640.662 temperature=149.948 | | Etotal =-18855.551 grad(E)=19.408 E(BOND)=1308.362 E(ANGL)=813.325 | | E(DIHE)=2849.700 E(IMPR)=176.839 E(VDW )=1486.685 E(ELEC)=-25586.874 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=89.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.605 E(kin)=19.570 temperature=1.111 | | Etotal =26.284 grad(E)=0.125 E(BOND)=28.024 E(ANGL)=16.936 | | E(DIHE)=3.747 E(IMPR)=6.976 E(VDW )=20.356 E(ELEC)=37.681 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=4.045 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16115.628 E(kin)=2658.348 temperature=150.953 | | Etotal =-18773.976 grad(E)=19.576 E(BOND)=1319.462 E(ANGL)=819.997 | | E(DIHE)=2847.500 E(IMPR)=180.081 E(VDW )=1484.387 E(ELEC)=-25520.759 | | E(HARM)=0.000 E(CDIH)=7.514 E(NCS )=0.000 E(NOE )=87.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.685 E(kin)=30.900 temperature=1.755 | | Etotal =133.751 grad(E)=0.309 E(BOND)=30.854 E(ANGL)=26.305 | | E(DIHE)=5.241 E(IMPR)=8.792 E(VDW )=62.697 E(ELEC)=150.101 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=4.837 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.01347 -0.02212 0.01204 ang. mom. [amu A/ps] : 43749.20830 -91761.34827 -81021.54554 kin. ener. [Kcal/mol] : 0.28801 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16566.925 E(kin)=2232.830 temperature=126.790 | | Etotal =-18799.755 grad(E)=19.688 E(BOND)=1263.678 E(ANGL)=857.946 | | E(DIHE)=2843.488 E(IMPR)=188.504 E(VDW )=1486.205 E(ELEC)=-25535.922 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=92.219 | | 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 788562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17090.352 E(kin)=2238.412 temperature=127.107 | | Etotal =-19328.764 grad(E)=17.844 E(BOND)=1205.601 E(ANGL)=708.966 | | E(DIHE)=2849.661 E(IMPR)=158.236 E(VDW )=1620.108 E(ELEC)=-25963.939 | | E(HARM)=0.000 E(CDIH)=6.070 E(NCS )=0.000 E(NOE )=86.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16904.279 E(kin)=2264.621 temperature=128.595 | | Etotal =-19168.899 grad(E)=18.317 E(BOND)=1229.081 E(ANGL)=753.179 | | E(DIHE)=2850.849 E(IMPR)=165.600 E(VDW )=1507.656 E(ELEC)=-25770.399 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=89.171 | | 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)=163.034 E(kin)=36.188 temperature=2.055 | | Etotal =134.026 grad(E)=0.351 E(BOND)=23.438 E(ANGL)=35.698 | | E(DIHE)=3.793 E(IMPR)=7.901 E(VDW )=50.385 E(ELEC)=125.724 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=3.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17184.925 E(kin)=2199.962 temperature=124.923 | | Etotal =-19384.887 grad(E)=17.665 E(BOND)=1256.535 E(ANGL)=699.078 | | E(DIHE)=2843.494 E(IMPR)=156.496 E(VDW )=1707.686 E(ELEC)=-26132.358 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=78.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17152.924 E(kin)=2211.868 temperature=125.599 | | Etotal =-19364.792 grad(E)=17.838 E(BOND)=1212.386 E(ANGL)=709.880 | | E(DIHE)=2848.358 E(IMPR)=159.964 E(VDW )=1651.943 E(ELEC)=-26038.096 | | E(HARM)=0.000 E(CDIH)=6.722 E(NCS )=0.000 E(NOE )=84.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.256 E(kin)=12.591 temperature=0.715 | | Etotal =20.501 grad(E)=0.119 E(BOND)=20.078 E(ANGL)=15.197 | | E(DIHE)=3.561 E(IMPR)=4.423 E(VDW )=23.069 E(ELEC)=46.544 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=7.387 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17028.601 E(kin)=2238.244 temperature=127.097 | | Etotal =-19266.846 grad(E)=18.078 E(BOND)=1220.734 E(ANGL)=731.529 | | E(DIHE)=2849.603 E(IMPR)=162.782 E(VDW )=1579.799 E(ELEC)=-25904.248 | | E(HARM)=0.000 E(CDIH)=6.343 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.412 E(kin)=37.812 temperature=2.147 | | Etotal =137.059 grad(E)=0.355 E(BOND)=23.365 E(ANGL)=34.948 | | E(DIHE)=3.884 E(IMPR)=6.995 E(VDW )=82.098 E(ELEC)=164.018 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=6.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17192.334 E(kin)=2217.506 temperature=125.920 | | Etotal =-19409.841 grad(E)=17.748 E(BOND)=1215.323 E(ANGL)=713.073 | | E(DIHE)=2849.604 E(IMPR)=154.781 E(VDW )=1596.237 E(ELEC)=-26026.381 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=80.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17184.603 E(kin)=2202.842 temperature=125.087 | | Etotal =-19387.444 grad(E)=17.783 E(BOND)=1211.437 E(ANGL)=704.739 | | E(DIHE)=2842.651 E(IMPR)=157.867 E(VDW )=1667.305 E(ELEC)=-26066.597 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=88.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.009 E(kin)=11.168 temperature=0.634 | | Etotal =12.927 grad(E)=0.080 E(BOND)=21.208 E(ANGL)=13.894 | | E(DIHE)=2.643 E(IMPR)=7.164 E(VDW )=45.015 E(ELEC)=43.531 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=5.191 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17080.602 E(kin)=2226.444 temperature=126.427 | | Etotal =-19307.045 grad(E)=17.979 E(BOND)=1217.635 E(ANGL)=722.599 | | E(DIHE)=2847.286 E(IMPR)=161.144 E(VDW )=1608.968 E(ELEC)=-25958.364 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=87.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.431 E(kin)=35.683 temperature=2.026 | | Etotal =125.742 grad(E)=0.325 E(BOND)=23.089 E(ANGL)=32.219 | | E(DIHE)=4.809 E(IMPR)=7.423 E(VDW )=82.888 E(ELEC)=156.280 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=6.050 | | 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 792177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17200.375 E(kin)=2194.276 temperature=124.601 | | Etotal =-19394.651 grad(E)=17.922 E(BOND)=1194.313 E(ANGL)=718.176 | | E(DIHE)=2851.530 E(IMPR)=161.172 E(VDW )=1582.616 E(ELEC)=-25998.923 | | E(HARM)=0.000 E(CDIH)=9.892 E(NCS )=0.000 E(NOE )=86.572 | | 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)=-17200.058 E(kin)=2202.035 temperature=125.041 | | Etotal =-19402.093 grad(E)=17.742 E(BOND)=1204.091 E(ANGL)=710.332 | | E(DIHE)=2850.934 E(IMPR)=157.870 E(VDW )=1560.689 E(ELEC)=-25977.414 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=84.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.360 E(kin)=15.195 temperature=0.863 | | Etotal =18.762 grad(E)=0.104 E(BOND)=20.671 E(ANGL)=17.626 | | E(DIHE)=3.388 E(IMPR)=4.650 E(VDW )=14.078 E(ELEC)=33.022 | | E(HARM)=0.000 E(CDIH)=1.249 E(NCS )=0.000 E(NOE )=2.906 | | 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)=-17110.466 E(kin)=2220.341 temperature=126.081 | | Etotal =-19330.807 grad(E)=17.920 E(BOND)=1214.249 E(ANGL)=719.532 | | E(DIHE)=2848.198 E(IMPR)=160.325 E(VDW )=1596.898 E(ELEC)=-25963.127 | | E(HARM)=0.000 E(CDIH)=6.574 E(NCS )=0.000 E(NOE )=86.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.975 E(kin)=33.532 temperature=1.904 | | Etotal =116.791 grad(E)=0.304 E(BOND)=23.260 E(ANGL)=29.740 | | E(DIHE)=4.765 E(IMPR)=6.981 E(VDW )=75.096 E(ELEC)=136.595 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=5.586 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.01308 -0.00406 -0.01395 ang. mom. [amu A/ps] : 64762.23519 82726.44262 -12525.26482 kin. ener. [Kcal/mol] : 0.13486 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-17597.690 E(kin)=1775.113 temperature=100.799 | | Etotal =-19372.803 grad(E)=18.035 E(BOND)=1194.313 E(ANGL)=740.023 | | E(DIHE)=2851.530 E(IMPR)=161.172 E(VDW )=1582.616 E(ELEC)=-25998.923 | | E(HARM)=0.000 E(CDIH)=9.892 E(NCS )=0.000 E(NOE )=86.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18096.430 E(kin)=1787.795 temperature=101.519 | | Etotal =-19884.225 grad(E)=16.119 E(BOND)=1114.929 E(ANGL)=614.000 | | E(DIHE)=2849.782 E(IMPR)=138.582 E(VDW )=1627.517 E(ELEC)=-26322.861 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=85.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17903.200 E(kin)=1821.783 temperature=103.449 | | Etotal =-19724.984 grad(E)=16.624 E(BOND)=1135.985 E(ANGL)=641.046 | | E(DIHE)=2850.119 E(IMPR)=149.558 E(VDW )=1561.783 E(ELEC)=-26155.264 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=85.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.228 E(kin)=30.986 temperature=1.760 | | Etotal =127.944 grad(E)=0.436 E(BOND)=18.494 E(ANGL)=30.267 | | E(DIHE)=4.254 E(IMPR)=6.358 E(VDW )=40.764 E(ELEC)=110.636 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=2.230 | | 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 793611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18143.582 E(kin)=1756.685 temperature=99.752 | | Etotal =-19900.268 grad(E)=15.787 E(BOND)=1146.138 E(ANGL)=598.673 | | E(DIHE)=2837.688 E(IMPR)=142.570 E(VDW )=1723.996 E(ELEC)=-26434.612 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=80.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18119.509 E(kin)=1765.589 temperature=100.258 | | Etotal =-19885.097 grad(E)=16.132 E(BOND)=1118.672 E(ANGL)=609.531 | | E(DIHE)=2839.911 E(IMPR)=145.305 E(VDW )=1687.488 E(ELEC)=-26376.401 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=84.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.910 E(kin)=16.051 temperature=0.911 | | Etotal =19.760 grad(E)=0.255 E(BOND)=12.573 E(ANGL)=13.163 | | E(DIHE)=2.878 E(IMPR)=4.714 E(VDW )=23.727 E(ELEC)=25.987 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=3.442 | | 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)=-18011.354 E(kin)=1793.686 temperature=101.853 | | Etotal =-19805.040 grad(E)=16.378 E(BOND)=1127.329 E(ANGL)=625.288 | | E(DIHE)=2845.015 E(IMPR)=147.432 E(VDW )=1624.636 E(ELEC)=-26265.833 | | E(HARM)=0.000 E(CDIH)=6.144 E(NCS )=0.000 E(NOE )=84.949 | | 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 100 steps ----------------------- | E(kin)+E(total)=151.793 E(kin)=37.395 temperature=2.123 | | Etotal =121.611 grad(E)=0.433 E(BOND)=18.027 E(ANGL)=28.160 | | E(DIHE)=6.264 E(IMPR)=5.987 E(VDW )=71.153 E(ELEC)=136.686 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=2.926 | | 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 794815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18156.554 E(kin)=1773.160 temperature=100.688 | | Etotal =-19929.714 grad(E)=15.888 E(BOND)=1110.496 E(ANGL)=625.114 | | E(DIHE)=2838.366 E(IMPR)=136.256 E(VDW )=1671.552 E(ELEC)=-26405.477 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=89.346 | | 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)=-18135.916 E(kin)=1763.268 temperature=100.126 | | Etotal =-19899.183 grad(E)=16.095 E(BOND)=1118.660 E(ANGL)=611.804 | | E(DIHE)=2834.035 E(IMPR)=144.584 E(VDW )=1716.099 E(ELEC)=-26415.507 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=85.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.180 E(kin)=15.022 temperature=0.853 | | Etotal =19.246 grad(E)=0.198 E(BOND)=12.206 E(ANGL)=12.027 | | E(DIHE)=3.455 E(IMPR)=4.983 E(VDW )=31.579 E(ELEC)=19.409 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=2.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18052.875 E(kin)=1783.547 temperature=101.278 | | Etotal =-19836.421 grad(E)=16.284 E(BOND)=1124.439 E(ANGL)=620.794 | | E(DIHE)=2841.355 E(IMPR)=146.482 E(VDW )=1655.123 E(ELEC)=-26315.724 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=85.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.270 E(kin)=34.829 temperature=1.978 | | Etotal =109.327 grad(E)=0.395 E(BOND)=16.823 E(ANGL)=24.845 | | E(DIHE)=7.546 E(IMPR)=5.829 E(VDW )=74.610 E(ELEC)=132.512 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=2.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18145.199 E(kin)=1752.183 temperature=99.497 | | Etotal =-19897.382 grad(E)=16.153 E(BOND)=1127.245 E(ANGL)=625.693 | | E(DIHE)=2846.940 E(IMPR)=139.071 E(VDW )=1656.430 E(ELEC)=-26386.669 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=87.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18148.699 E(kin)=1759.647 temperature=99.920 | | Etotal =-19908.346 grad(E)=16.051 E(BOND)=1113.895 E(ANGL)=613.765 | | E(DIHE)=2843.017 E(IMPR)=136.205 E(VDW )=1663.972 E(ELEC)=-26371.528 | | E(HARM)=0.000 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=86.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.942 E(kin)=11.046 temperature=0.627 | | Etotal =10.684 grad(E)=0.107 E(BOND)=13.782 E(ANGL)=9.336 | | E(DIHE)=4.342 E(IMPR)=5.811 E(VDW )=14.007 E(ELEC)=16.494 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=2.042 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18076.831 E(kin)=1777.572 temperature=100.938 | | Etotal =-19854.403 grad(E)=16.226 E(BOND)=1121.803 E(ANGL)=619.037 | | E(DIHE)=2841.771 E(IMPR)=143.913 E(VDW )=1657.335 E(ELEC)=-26329.675 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=85.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.928 E(kin)=32.364 temperature=1.838 | | Etotal =99.814 grad(E)=0.361 E(BOND)=16.751 E(ANGL)=22.226 | | E(DIHE)=6.923 E(IMPR)=7.330 E(VDW )=65.105 E(ELEC)=117.564 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=2.735 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : -0.00457 0.01255 0.00188 ang. mom. [amu A/ps] :-175468.64839 48312.96988 -98092.13000 kin. ener. [Kcal/mol] : 0.06424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-18565.102 E(kin)=1332.280 temperature=75.653 | | Etotal =-19897.382 grad(E)=16.153 E(BOND)=1127.245 E(ANGL)=625.693 | | E(DIHE)=2846.940 E(IMPR)=139.071 E(VDW )=1656.430 E(ELEC)=-26386.669 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=87.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19039.167 E(kin)=1354.949 temperature=76.940 | | Etotal =-20394.115 grad(E)=13.838 E(BOND)=997.170 E(ANGL)=525.680 | | E(DIHE)=2832.760 E(IMPR)=120.267 E(VDW )=1711.785 E(ELEC)=-26671.213 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=84.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18878.401 E(kin)=1378.548 temperature=78.280 | | Etotal =-20256.949 grad(E)=14.327 E(BOND)=1022.671 E(ANGL)=536.694 | | E(DIHE)=2843.709 E(IMPR)=124.855 E(VDW )=1652.008 E(ELEC)=-26526.565 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=84.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.947 E(kin)=37.488 temperature=2.129 | | Etotal =114.450 grad(E)=0.449 E(BOND)=24.868 E(ANGL)=19.004 | | E(DIHE)=5.567 E(IMPR)=6.079 E(VDW )=33.487 E(ELEC)=99.131 | | E(HARM)=0.000 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=2.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19119.972 E(kin)=1319.587 temperature=74.932 | | Etotal =-20439.558 grad(E)=13.598 E(BOND)=1027.212 E(ANGL)=492.266 | | E(DIHE)=2834.945 E(IMPR)=121.627 E(VDW )=1748.977 E(ELEC)=-26752.120 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=80.876 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19092.086 E(kin)=1329.382 temperature=75.488 | | Etotal =-20421.468 grad(E)=13.815 E(BOND)=1004.768 E(ANGL)=513.715 | | E(DIHE)=2836.817 E(IMPR)=124.022 E(VDW )=1725.128 E(ELEC)=-26714.517 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=84.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.915 E(kin)=13.013 temperature=0.739 | | Etotal =22.093 grad(E)=0.201 E(BOND)=16.272 E(ANGL)=9.327 | | E(DIHE)=2.477 E(IMPR)=3.233 E(VDW )=11.820 E(ELEC)=27.234 | | E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=2.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18985.243 E(kin)=1353.965 temperature=76.884 | | Etotal =-20339.209 grad(E)=14.071 E(BOND)=1013.720 E(ANGL)=525.205 | | E(DIHE)=2840.263 E(IMPR)=124.438 E(VDW )=1688.568 E(ELEC)=-26620.541 | | E(HARM)=0.000 E(CDIH)=4.785 E(NCS )=0.000 E(NOE )=84.354 | | 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 100 steps ----------------------- | E(kin)+E(total)=148.453 E(kin)=37.305 temperature=2.118 | | Etotal =116.448 grad(E)=0.432 E(BOND)=22.841 E(ANGL)=18.870 | | E(DIHE)=5.517 E(IMPR)=4.886 E(VDW )=44.353 E(ELEC)=118.810 | | E(HARM)=0.000 E(CDIH)=0.854 E(NCS )=0.000 E(NOE )=2.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19113.749 E(kin)=1341.033 temperature=76.150 | | Etotal =-20454.782 grad(E)=13.682 E(BOND)=1009.187 E(ANGL)=499.860 | | E(DIHE)=2835.944 E(IMPR)=118.272 E(VDW )=1720.278 E(ELEC)=-26731.568 | | E(HARM)=0.000 E(CDIH)=7.201 E(NCS )=0.000 E(NOE )=86.045 | | 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)=-19110.107 E(kin)=1320.952 temperature=75.009 | | Etotal =-20431.059 grad(E)=13.763 E(BOND)=1002.728 E(ANGL)=512.137 | | E(DIHE)=2833.998 E(IMPR)=119.603 E(VDW )=1748.887 E(ELEC)=-26737.124 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=82.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.059 E(kin)=10.310 temperature=0.585 | | Etotal =11.120 grad(E)=0.164 E(BOND)=14.069 E(ANGL)=9.467 | | E(DIHE)=2.125 E(IMPR)=4.661 E(VDW )=15.410 E(ELEC)=15.088 | | E(HARM)=0.000 E(CDIH)=0.744 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19026.864 E(kin)=1342.961 temperature=76.259 | | Etotal =-20369.825 grad(E)=13.968 E(BOND)=1010.056 E(ANGL)=520.849 | | E(DIHE)=2838.175 E(IMPR)=122.826 E(VDW )=1708.674 E(ELEC)=-26659.402 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=83.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.768 E(kin)=34.719 temperature=1.971 | | Etotal =104.671 grad(E)=0.393 E(BOND)=20.992 E(ANGL)=17.470 | | E(DIHE)=5.524 E(IMPR)=5.325 E(VDW )=46.895 E(ELEC)=111.834 | | E(HARM)=0.000 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=2.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 797457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19102.512 E(kin)=1318.804 temperature=74.887 | | Etotal =-20421.316 grad(E)=13.948 E(BOND)=1017.388 E(ANGL)=526.763 | | E(DIHE)=2833.099 E(IMPR)=124.509 E(VDW )=1735.185 E(ELEC)=-26750.725 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=84.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19107.008 E(kin)=1319.111 temperature=74.905 | | Etotal =-20426.120 grad(E)=13.787 E(BOND)=1003.342 E(ANGL)=513.143 | | E(DIHE)=2838.172 E(IMPR)=120.434 E(VDW )=1741.460 E(ELEC)=-26732.545 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=84.522 | | 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 50 steps ----------------------- | E(kin)+E(total)=7.937 E(kin)=7.614 temperature=0.432 | | Etotal =9.886 grad(E)=0.092 E(BOND)=13.278 E(ANGL)=13.401 | | E(DIHE)=2.267 E(IMPR)=2.983 E(VDW )=10.991 E(ELEC)=19.855 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=3.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19046.900 E(kin)=1336.998 temperature=75.921 | | Etotal =-20383.899 grad(E)=13.923 E(BOND)=1008.377 E(ANGL)=518.922 | | E(DIHE)=2838.174 E(IMPR)=122.228 E(VDW )=1716.871 E(ELEC)=-26677.688 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=84.027 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.827 E(kin)=32.019 temperature=1.818 | | Etotal =93.998 grad(E)=0.352 E(BOND)=19.571 E(ANGL)=16.880 | | E(DIHE)=4.916 E(IMPR)=4.956 E(VDW )=43.372 E(ELEC)=102.380 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=2.871 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00852 -0.00364 0.01726 ang. mom. [amu A/ps] : 129754.62057 10322.50052 36491.27586 kin. ener. [Kcal/mol] : 0.13545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-19549.678 E(kin)=871.638 temperature=49.495 | | Etotal =-20421.316 grad(E)=13.948 E(BOND)=1017.388 E(ANGL)=526.763 | | E(DIHE)=2833.099 E(IMPR)=124.509 E(VDW )=1735.185 E(ELEC)=-26750.725 | | E(HARM)=0.000 E(CDIH)=7.595 E(NCS )=0.000 E(NOE )=84.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20019.743 E(kin)=896.167 temperature=50.888 | | Etotal =-20915.910 grad(E)=11.460 E(BOND)=904.678 E(ANGL)=420.416 | | E(DIHE)=2828.974 E(IMPR)=97.537 E(VDW )=1762.258 E(ELEC)=-27022.529 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=87.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19843.552 E(kin)=937.946 temperature=53.261 | | Etotal =-20781.498 grad(E)=11.884 E(BOND)=917.480 E(ANGL)=438.118 | | E(DIHE)=2831.679 E(IMPR)=102.992 E(VDW )=1734.932 E(ELEC)=-26896.104 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=85.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.288 E(kin)=31.746 temperature=1.803 | | Etotal =121.941 grad(E)=0.546 E(BOND)=20.725 E(ANGL)=26.741 | | E(DIHE)=2.869 E(IMPR)=6.317 E(VDW )=16.362 E(ELEC)=90.320 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=2.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 798811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20078.987 E(kin)=884.003 temperature=50.198 | | Etotal =-20962.990 grad(E)=10.982 E(BOND)=918.467 E(ANGL)=399.105 | | E(DIHE)=2828.741 E(IMPR)=94.045 E(VDW )=1838.678 E(ELEC)=-27126.488 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=80.614 | | 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)=-20046.899 E(kin)=887.107 temperature=50.374 | | Etotal =-20934.006 grad(E)=11.272 E(BOND)=902.994 E(ANGL)=414.843 | | E(DIHE)=2829.695 E(IMPR)=97.555 E(VDW )=1821.231 E(ELEC)=-27087.692 | | E(HARM)=0.000 E(CDIH)=4.783 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.778 E(kin)=11.757 temperature=0.668 | | Etotal =20.603 grad(E)=0.216 E(BOND)=15.546 E(ANGL)=8.727 | | E(DIHE)=2.253 E(IMPR)=4.975 E(VDW )=29.261 E(ELEC)=40.678 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=3.572 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19945.225 E(kin)=912.527 temperature=51.817 | | Etotal =-20857.752 grad(E)=11.578 E(BOND)=910.237 E(ANGL)=426.481 | | E(DIHE)=2830.687 E(IMPR)=100.273 E(VDW )=1778.082 E(ELEC)=-26991.898 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=83.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.970 E(kin)=34.917 temperature=1.983 | | Etotal =116.025 grad(E)=0.516 E(BOND)=19.699 E(ANGL)=23.045 | | E(DIHE)=2.764 E(IMPR)=6.302 E(VDW )=49.233 E(ELEC)=118.671 | | E(HARM)=0.000 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=3.429 | | 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 799491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20054.832 E(kin)=886.895 temperature=50.362 | | Etotal =-20941.727 grad(E)=11.138 E(BOND)=886.443 E(ANGL)=410.245 | | E(DIHE)=2829.054 E(IMPR)=99.671 E(VDW )=1830.546 E(ELEC)=-27087.613 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=85.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20071.971 E(kin)=877.769 temperature=49.844 | | Etotal =-20949.740 grad(E)=11.200 E(BOND)=899.430 E(ANGL)=415.140 | | E(DIHE)=2831.668 E(IMPR)=97.757 E(VDW )=1838.757 E(ELEC)=-27119.904 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=82.625 | | 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)=10.613 E(kin)=9.502 temperature=0.540 | | Etotal =15.123 grad(E)=0.183 E(BOND)=14.212 E(ANGL)=7.919 | | E(DIHE)=1.460 E(IMPR)=3.505 E(VDW )=12.360 E(ELEC)=15.286 | | E(HARM)=0.000 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=2.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19987.474 E(kin)=900.941 temperature=51.159 | | Etotal =-20888.415 grad(E)=11.452 E(BOND)=906.635 E(ANGL)=422.700 | | E(DIHE)=2831.014 E(IMPR)=99.434 E(VDW )=1798.307 E(ELEC)=-27034.566 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=83.437 | | 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 150 steps ----------------------- | E(kin)+E(total)=132.734 E(kin)=33.337 temperature=1.893 | | Etotal =104.552 grad(E)=0.469 E(BOND)=18.762 E(ANGL)=20.088 | | E(DIHE)=2.453 E(IMPR)=5.655 E(VDW )=49.849 E(ELEC)=114.488 | | E(HARM)=0.000 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=3.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 800184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20050.326 E(kin)=878.030 temperature=49.858 | | Etotal =-20928.356 grad(E)=11.470 E(BOND)=892.931 E(ANGL)=432.524 | | E(DIHE)=2831.162 E(IMPR)=99.011 E(VDW )=1777.086 E(ELEC)=-27047.082 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=80.902 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20053.074 E(kin)=880.217 temperature=49.983 | | Etotal =-20933.291 grad(E)=11.263 E(BOND)=897.318 E(ANGL)=416.915 | | E(DIHE)=2835.821 E(IMPR)=97.072 E(VDW )=1791.342 E(ELEC)=-27058.512 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=82.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.306 E(kin)=5.995 temperature=0.340 | | Etotal =6.213 grad(E)=0.107 E(BOND)=12.818 E(ANGL)=7.054 | | E(DIHE)=3.089 E(IMPR)=2.896 E(VDW )=17.883 E(ELEC)=18.111 | | E(HARM)=0.000 E(CDIH)=0.605 E(NCS )=0.000 E(NOE )=3.032 | | 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)=-20003.874 E(kin)=895.760 temperature=50.865 | | Etotal =-20899.634 grad(E)=11.405 E(BOND)=904.306 E(ANGL)=421.254 | | E(DIHE)=2832.215 E(IMPR)=98.844 E(VDW )=1796.566 E(ELEC)=-27040.553 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=83.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.414 E(kin)=30.381 temperature=1.725 | | Etotal =92.658 grad(E)=0.418 E(BOND)=17.926 E(ANGL)=17.926 | | E(DIHE)=3.351 E(IMPR)=5.208 E(VDW )=44.190 E(ELEC)=100.101 | | E(HARM)=0.000 E(CDIH)=0.836 E(NCS )=0.000 E(NOE )=3.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 SELRPN: 979 atoms have been selected out of 5908 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 SELRPN: 5908 atoms have been selected out of 5908 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 SELRPN: 10 atoms have been selected out of 5908 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 SELRPN: 7 atoms have been selected out of 5908 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 SELRPN: 12 atoms have been selected out of 5908 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 SELRPN: 5 atoms have been selected out of 5908 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 119 atoms have been selected out of 5908 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 SELRPN: 124 atoms have been selected out of 5908 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5908 atoms have been selected out of 5908 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 17724 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00797 -0.01496 -0.01027 ang. mom. [amu A/ps] : 36886.71182 -5326.83885 25583.25482 kin. ener. [Kcal/mol] : 0.13872 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-20483.631 E(kin)=444.725 temperature=25.253 | | Etotal =-20928.356 grad(E)=11.470 E(BOND)=892.931 E(ANGL)=432.524 | | E(DIHE)=2831.162 E(IMPR)=99.011 E(VDW )=1777.086 E(ELEC)=-27047.082 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=80.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20944.615 E(kin)=456.753 temperature=25.936 | | Etotal =-21401.368 grad(E)=8.107 E(BOND)=794.697 E(ANGL)=325.913 | | E(DIHE)=2824.527 E(IMPR)=76.715 E(VDW )=1862.583 E(ELEC)=-27370.020 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=80.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20781.463 E(kin)=496.335 temperature=28.184 | | Etotal =-21277.798 grad(E)=8.738 E(BOND)=808.277 E(ANGL)=344.072 | | E(DIHE)=2831.083 E(IMPR)=79.562 E(VDW )=1776.826 E(ELEC)=-27202.912 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=81.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.655 E(kin)=33.309 temperature=1.891 | | Etotal =112.821 grad(E)=0.721 E(BOND)=16.900 E(ANGL)=20.422 | | E(DIHE)=3.034 E(IMPR)=5.768 E(VDW )=36.071 E(ELEC)=99.025 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=1.953 | | 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 802288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21007.674 E(kin)=446.279 temperature=25.342 | | Etotal =-21453.954 grad(E)=7.573 E(BOND)=811.374 E(ANGL)=310.541 | | E(DIHE)=2826.181 E(IMPR)=78.355 E(VDW )=1950.184 E(ELEC)=-27513.646 | | E(HARM)=0.000 E(CDIH)=3.977 E(NCS )=0.000 E(NOE )=79.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20979.042 E(kin)=447.501 temperature=25.411 | | Etotal =-21426.543 grad(E)=7.912 E(BOND)=796.881 E(ANGL)=320.579 | | E(DIHE)=2825.501 E(IMPR)=76.726 E(VDW )=1917.016 E(ELEC)=-27447.241 | | E(HARM)=0.000 E(CDIH)=4.449 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.496 E(kin)=8.780 temperature=0.499 | | Etotal =19.053 grad(E)=0.297 E(BOND)=7.290 E(ANGL)=7.536 | | E(DIHE)=1.065 E(IMPR)=1.992 E(VDW )=23.849 E(ELEC)=39.612 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=0.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20880.252 E(kin)=471.918 temperature=26.798 | | Etotal =-21352.170 grad(E)=8.325 E(BOND)=802.579 E(ANGL)=332.326 | | E(DIHE)=2828.292 E(IMPR)=78.144 E(VDW )=1846.921 E(ELEC)=-27325.077 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=80.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.229 E(kin)=34.489 temperature=1.958 | | Etotal =109.896 grad(E)=0.688 E(BOND)=14.207 E(ANGL)=19.362 | | E(DIHE)=3.600 E(IMPR)=4.542 E(VDW )=76.474 E(ELEC)=143.567 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=1.793 | | 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 803140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21009.455 E(kin)=445.143 temperature=25.277 | | Etotal =-21454.598 grad(E)=7.728 E(BOND)=790.200 E(ANGL)=319.699 | | E(DIHE)=2826.660 E(IMPR)=77.428 E(VDW )=1889.591 E(ELEC)=-27444.055 | | E(HARM)=0.000 E(CDIH)=4.564 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21010.178 E(kin)=440.626 temperature=25.021 | | Etotal =-21450.803 grad(E)=7.785 E(BOND)=793.873 E(ANGL)=319.438 | | E(DIHE)=2826.536 E(IMPR)=77.036 E(VDW )=1932.598 E(ELEC)=-27484.651 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=80.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.833 E(kin)=5.826 temperature=0.331 | | Etotal =5.943 grad(E)=0.159 E(BOND)=5.767 E(ANGL)=4.842 | | E(DIHE)=1.097 E(IMPR)=1.955 E(VDW )=19.753 E(ELEC)=20.072 | | E(HARM)=0.000 E(CDIH)=0.414 E(NCS )=0.000 E(NOE )=1.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20923.561 E(kin)=461.487 temperature=26.205 | | Etotal =-21385.048 grad(E)=8.145 E(BOND)=799.677 E(ANGL)=328.030 | | E(DIHE)=2827.706 E(IMPR)=77.774 E(VDW )=1875.480 E(ELEC)=-27378.268 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=80.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.853 E(kin)=31.967 temperature=1.815 | | Etotal =101.119 grad(E)=0.624 E(BOND)=12.747 E(ANGL)=17.166 | | E(DIHE)=3.119 E(IMPR)=3.911 E(VDW )=75.234 E(ELEC)=139.764 | | E(HARM)=0.000 E(CDIH)=0.535 E(NCS )=0.000 E(NOE )=1.599 | | 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 803891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20973.556 E(kin)=433.413 temperature=24.611 | | Etotal =-21406.969 grad(E)=8.065 E(BOND)=797.415 E(ANGL)=333.378 | | E(DIHE)=2819.239 E(IMPR)=80.094 E(VDW )=1871.343 E(ELEC)=-27394.479 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=81.446 | | 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)=-20992.252 E(kin)=435.718 temperature=24.742 | | Etotal =-21427.971 grad(E)=7.866 E(BOND)=791.538 E(ANGL)=323.199 | | E(DIHE)=2822.882 E(IMPR)=77.031 E(VDW )=1876.439 E(ELEC)=-27403.388 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=80.682 | | 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)=10.644 E(kin)=3.733 temperature=0.212 | | Etotal =11.308 grad(E)=0.106 E(BOND)=5.493 E(ANGL)=4.127 | | E(DIHE)=1.477 E(IMPR)=1.714 E(VDW )=13.558 E(ELEC)=20.258 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=2.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20940.734 E(kin)=455.045 temperature=25.839 | | Etotal =-21395.779 grad(E)=8.075 E(BOND)=797.642 E(ANGL)=326.822 | | E(DIHE)=2826.500 E(IMPR)=77.589 E(VDW )=1875.720 E(ELEC)=-27384.548 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=80.433 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.445 E(kin)=29.907 temperature=1.698 | | Etotal =89.701 grad(E)=0.556 E(BOND)=11.909 E(ANGL)=15.153 | | E(DIHE)=3.494 E(IMPR)=3.509 E(VDW )=65.507 E(ELEC)=121.949 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=1.725 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 44.43796 9.74743 -24.33278 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates 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= 17724 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21406.969 grad(E)=8.065 E(BOND)=797.415 E(ANGL)=333.378 | | E(DIHE)=2819.239 E(IMPR)=80.094 E(VDW )=1871.343 E(ELEC)=-27394.479 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=81.446 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21414.917 grad(E)=7.831 E(BOND)=793.775 E(ANGL)=329.851 | | E(DIHE)=2819.286 E(IMPR)=79.442 E(VDW )=1871.221 E(ELEC)=-27394.493 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=81.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21475.853 grad(E)=5.830 E(BOND)=765.096 E(ANGL)=303.403 | | E(DIHE)=2819.754 E(IMPR)=74.645 E(VDW )=1870.201 E(ELEC)=-27394.622 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=81.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21545.125 grad(E)=4.007 E(BOND)=724.349 E(ANGL)=279.587 | | E(DIHE)=2821.415 E(IMPR)=71.285 E(VDW )=1868.153 E(ELEC)=-27394.986 | | E(HARM)=0.000 E(CDIH)=3.793 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21577.056 grad(E)=4.850 E(BOND)=702.193 E(ANGL)=271.176 | | E(DIHE)=2821.118 E(IMPR)=74.463 E(VDW )=1865.209 E(ELEC)=-27396.312 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=81.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21577.184 grad(E)=4.556 E(BOND)=703.019 E(ANGL)=271.536 | | E(DIHE)=2821.125 E(IMPR)=72.907 E(VDW )=1865.373 E(ELEC)=-27396.233 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=81.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.862 grad(E)=2.713 E(BOND)=694.314 E(ANGL)=264.376 | | E(DIHE)=2821.153 E(IMPR)=64.124 E(VDW )=1861.597 E(ELEC)=-27398.737 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=81.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21607.920 grad(E)=2.594 E(BOND)=694.198 E(ANGL)=264.463 | | E(DIHE)=2821.147 E(IMPR)=63.865 E(VDW )=1861.742 E(ELEC)=-27398.633 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=81.610 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21621.227 grad(E)=1.836 E(BOND)=691.228 E(ANGL)=261.224 | | E(DIHE)=2821.357 E(IMPR)=60.483 E(VDW )=1860.096 E(ELEC)=-27400.782 | | E(HARM)=0.000 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=81.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-21622.916 grad(E)=2.433 E(BOND)=690.745 E(ANGL)=260.254 | | E(DIHE)=2821.537 E(IMPR)=61.977 E(VDW )=1859.304 E(ELEC)=-27401.869 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=81.679 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-21638.242 grad(E)=2.806 E(BOND)=687.510 E(ANGL)=255.654 | | E(DIHE)=2821.900 E(IMPR)=61.896 E(VDW )=1856.845 E(ELEC)=-27407.106 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=81.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21638.654 grad(E)=3.314 E(BOND)=687.523 E(ANGL)=255.132 | | E(DIHE)=2821.981 E(IMPR)=63.358 E(VDW )=1856.407 E(ELEC)=-27408.114 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=81.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21652.848 grad(E)=2.494 E(BOND)=688.685 E(ANGL)=252.557 | | E(DIHE)=2822.232 E(IMPR)=60.736 E(VDW )=1853.612 E(ELEC)=-27415.704 | | E(HARM)=0.000 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=81.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21652.986 grad(E)=2.251 E(BOND)=688.301 E(ANGL)=252.610 | | E(DIHE)=2822.200 E(IMPR)=60.062 E(VDW )=1853.838 E(ELEC)=-27415.028 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=81.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-21663.495 grad(E)=1.642 E(BOND)=687.262 E(ANGL)=250.578 | | E(DIHE)=2821.974 E(IMPR)=58.635 E(VDW )=1852.469 E(ELEC)=-27419.338 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=81.442 | | 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= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.085 grad(E)=2.359 E(BOND)=689.200 E(ANGL)=249.649 | | E(DIHE)=2821.724 E(IMPR)=60.164 E(VDW )=1850.761 E(ELEC)=-27425.485 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=81.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-21684.784 grad(E)=2.956 E(BOND)=691.225 E(ANGL)=246.870 | | E(DIHE)=2821.663 E(IMPR)=62.528 E(VDW )=1848.176 E(ELEC)=-27439.521 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=80.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-21684.794 grad(E)=2.883 E(BOND)=691.096 E(ANGL)=246.879 | | E(DIHE)=2821.663 E(IMPR)=62.231 E(VDW )=1848.227 E(ELEC)=-27439.177 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=80.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-21700.477 grad(E)=2.457 E(BOND)=693.184 E(ANGL)=246.667 | | E(DIHE)=2821.509 E(IMPR)=61.741 E(VDW )=1846.606 E(ELEC)=-27453.903 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=80.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-21700.477 grad(E)=2.453 E(BOND)=693.176 E(ANGL)=246.664 | | E(DIHE)=2821.509 E(IMPR)=61.729 E(VDW )=1846.607 E(ELEC)=-27453.881 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=80.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-21712.514 grad(E)=2.385 E(BOND)=693.641 E(ANGL)=246.292 | | E(DIHE)=2821.360 E(IMPR)=61.097 E(VDW )=1845.931 E(ELEC)=-27464.349 | | E(HARM)=0.000 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=80.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-21712.556 grad(E)=2.532 E(BOND)=693.851 E(ANGL)=246.347 | | E(DIHE)=2821.354 E(IMPR)=61.484 E(VDW )=1845.910 E(ELEC)=-27465.009 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=80.393 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21719.840 grad(E)=2.683 E(BOND)=696.977 E(ANGL)=246.308 | | E(DIHE)=2821.075 E(IMPR)=61.597 E(VDW )=1845.882 E(ELEC)=-27475.232 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=80.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-21721.201 grad(E)=1.782 E(BOND)=695.319 E(ANGL)=245.931 | | E(DIHE)=2821.143 E(IMPR)=59.411 E(VDW )=1845.808 E(ELEC)=-27472.335 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=80.299 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21727.298 grad(E)=1.267 E(BOND)=694.697 E(ANGL)=244.872 | | E(DIHE)=2820.778 E(IMPR)=58.181 E(VDW )=1845.827 E(ELEC)=-27475.154 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=80.301 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21728.634 grad(E)=1.765 E(BOND)=695.049 E(ANGL)=244.595 | | E(DIHE)=2820.525 E(IMPR)=58.994 E(VDW )=1845.915 E(ELEC)=-27477.222 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=80.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21734.949 grad(E)=2.402 E(BOND)=693.311 E(ANGL)=243.466 | | E(DIHE)=2820.340 E(IMPR)=60.326 E(VDW )=1846.136 E(ELEC)=-27482.055 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=80.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21735.065 grad(E)=2.108 E(BOND)=693.369 E(ANGL)=243.503 | | E(DIHE)=2820.357 E(IMPR)=59.580 E(VDW )=1846.090 E(ELEC)=-27481.485 | | E(HARM)=0.000 E(CDIH)=3.141 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-21743.464 grad(E)=1.389 E(BOND)=691.152 E(ANGL)=243.177 | | E(DIHE)=2820.610 E(IMPR)=57.951 E(VDW )=1846.423 E(ELEC)=-27486.336 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=80.479 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21744.329 grad(E)=1.772 E(BOND)=690.862 E(ANGL)=243.540 | | E(DIHE)=2820.744 E(IMPR)=58.724 E(VDW )=1846.671 E(ELEC)=-27488.465 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=80.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21752.930 grad(E)=1.144 E(BOND)=688.240 E(ANGL)=243.396 | | E(DIHE)=2820.670 E(IMPR)=57.613 E(VDW )=1847.471 E(ELEC)=-27493.971 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=80.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21753.872 grad(E)=1.456 E(BOND)=688.111 E(ANGL)=243.858 | | E(DIHE)=2820.665 E(IMPR)=58.317 E(VDW )=1847.955 E(ELEC)=-27496.485 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=80.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21758.296 grad(E)=2.281 E(BOND)=687.559 E(ANGL)=242.882 | | E(DIHE)=2820.029 E(IMPR)=59.688 E(VDW )=1849.201 E(ELEC)=-27501.180 | | E(HARM)=0.000 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=80.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-21758.778 grad(E)=1.702 E(BOND)=687.315 E(ANGL)=242.881 | | E(DIHE)=2820.171 E(IMPR)=58.492 E(VDW )=1848.871 E(ELEC)=-27500.062 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=80.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21762.210 grad(E)=1.932 E(BOND)=687.428 E(ANGL)=241.998 | | E(DIHE)=2819.799 E(IMPR)=59.083 E(VDW )=1849.863 E(ELEC)=-27503.676 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=80.194 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21762.552 grad(E)=1.432 E(BOND)=687.232 E(ANGL)=242.087 | | E(DIHE)=2819.881 E(IMPR)=58.127 E(VDW )=1849.614 E(ELEC)=-27502.842 | | E(HARM)=0.000 E(CDIH)=3.096 E(NCS )=0.000 E(NOE )=80.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21767.047 grad(E)=1.081 E(BOND)=686.639 E(ANGL)=240.945 | | E(DIHE)=2819.858 E(IMPR)=57.609 E(VDW )=1850.113 E(ELEC)=-27505.311 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=80.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-21770.957 grad(E)=1.455 E(BOND)=687.475 E(ANGL)=239.871 | | E(DIHE)=2819.891 E(IMPR)=58.320 E(VDW )=1851.428 E(ELEC)=-27510.566 | | E(HARM)=0.000 E(CDIH)=3.022 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= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21775.271 grad(E)=2.487 E(BOND)=690.579 E(ANGL)=239.537 | | E(DIHE)=2819.563 E(IMPR)=61.660 E(VDW )=1853.425 E(ELEC)=-27522.244 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=79.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21776.610 grad(E)=1.604 E(BOND)=688.927 E(ANGL)=239.246 | | E(DIHE)=2819.617 E(IMPR)=59.026 E(VDW )=1852.686 E(ELEC)=-27518.437 | | E(HARM)=0.000 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=79.287 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21780.730 grad(E)=2.022 E(BOND)=691.388 E(ANGL)=239.484 | | E(DIHE)=2819.394 E(IMPR)=60.061 E(VDW )=1853.865 E(ELEC)=-27527.088 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=79.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-21781.058 grad(E)=1.553 E(BOND)=690.618 E(ANGL)=239.280 | | E(DIHE)=2819.436 E(IMPR)=59.079 E(VDW )=1853.582 E(ELEC)=-27525.247 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=79.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21785.634 grad(E)=1.270 E(BOND)=691.532 E(ANGL)=239.160 | | E(DIHE)=2819.280 E(IMPR)=58.654 E(VDW )=1854.418 E(ELEC)=-27530.811 | | E(HARM)=0.000 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=79.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-21785.680 grad(E)=1.400 E(BOND)=691.732 E(ANGL)=239.206 | | E(DIHE)=2819.270 E(IMPR)=58.886 E(VDW )=1854.524 E(ELEC)=-27531.426 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=79.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-21789.855 grad(E)=1.354 E(BOND)=691.364 E(ANGL)=238.349 | | E(DIHE)=2819.228 E(IMPR)=58.522 E(VDW )=1855.429 E(ELEC)=-27534.964 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=79.261 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21789.906 grad(E)=1.511 E(BOND)=691.435 E(ANGL)=238.307 | | E(DIHE)=2819.225 E(IMPR)=58.739 E(VDW )=1855.553 E(ELEC)=-27535.397 | | E(HARM)=0.000 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=79.277 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21793.480 grad(E)=1.430 E(BOND)=691.527 E(ANGL)=237.572 | | E(DIHE)=2819.395 E(IMPR)=58.071 E(VDW )=1856.717 E(ELEC)=-27539.270 | | E(HARM)=0.000 E(CDIH)=2.989 E(NCS )=0.000 E(NOE )=79.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21793.567 grad(E)=1.223 E(BOND)=691.398 E(ANGL)=237.605 | | E(DIHE)=2819.366 E(IMPR)=57.803 E(VDW )=1856.548 E(ELEC)=-27538.756 | | E(HARM)=0.000 E(CDIH)=2.983 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21796.669 grad(E)=1.024 E(BOND)=691.115 E(ANGL)=237.318 | | E(DIHE)=2819.391 E(IMPR)=57.230 E(VDW )=1857.190 E(ELEC)=-27541.609 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=79.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21796.967 grad(E)=1.360 E(BOND)=691.232 E(ANGL)=237.350 | | E(DIHE)=2819.406 E(IMPR)=57.565 E(VDW )=1857.485 E(ELEC)=-27542.804 | | E(HARM)=0.000 E(CDIH)=3.056 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21800.216 grad(E)=1.191 E(BOND)=691.495 E(ANGL)=237.660 | | E(DIHE)=2819.092 E(IMPR)=56.949 E(VDW )=1858.436 E(ELEC)=-27546.927 | | E(HARM)=0.000 E(CDIH)=3.085 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21800.222 grad(E)=1.139 E(BOND)=691.454 E(ANGL)=237.627 | | E(DIHE)=2819.105 E(IMPR)=56.886 E(VDW )=1858.392 E(ELEC)=-27546.751 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=79.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21803.711 grad(E)=0.791 E(BOND)=690.474 E(ANGL)=237.189 | | E(DIHE)=2818.839 E(IMPR)=56.546 E(VDW )=1859.115 E(ELEC)=-27548.952 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=80.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0002 ----------------------- | Etotal =-21805.083 grad(E)=1.086 E(BOND)=690.323 E(ANGL)=237.309 | | E(DIHE)=2818.568 E(IMPR)=56.974 E(VDW )=1860.033 E(ELEC)=-27551.432 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=80.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-21807.447 grad(E)=1.766 E(BOND)=688.594 E(ANGL)=236.183 | | E(DIHE)=2818.576 E(IMPR)=58.307 E(VDW )=1862.256 E(ELEC)=-27554.674 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=80.364 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21808.099 grad(E)=1.156 E(BOND)=688.794 E(ANGL)=236.312 | | E(DIHE)=2818.562 E(IMPR)=57.123 E(VDW )=1861.516 E(ELEC)=-27553.650 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=80.322 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-21809.260 grad(E)=1.854 E(BOND)=688.278 E(ANGL)=235.700 | | E(DIHE)=2818.588 E(IMPR)=58.145 E(VDW )=1863.364 E(ELEC)=-27556.694 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=80.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-21809.967 grad(E)=1.060 E(BOND)=688.275 E(ANGL)=235.811 | | E(DIHE)=2818.574 E(IMPR)=56.961 E(VDW )=1862.642 E(ELEC)=-27555.537 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=80.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-21812.126 grad(E)=0.713 E(BOND)=688.351 E(ANGL)=235.520 | | E(DIHE)=2818.547 E(IMPR)=56.493 E(VDW )=1863.726 E(ELEC)=-27558.036 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=80.188 | | 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= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-21812.490 grad(E)=0.947 E(BOND)=688.655 E(ANGL)=235.490 | | E(DIHE)=2818.538 E(IMPR)=56.722 E(VDW )=1864.412 E(ELEC)=-27559.564 | | E(HARM)=0.000 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=80.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-21814.924 grad(E)=0.979 E(BOND)=689.290 E(ANGL)=235.480 | | E(DIHE)=2818.533 E(IMPR)=56.737 E(VDW )=1865.899 E(ELEC)=-27563.901 | | E(HARM)=0.000 E(CDIH)=3.090 E(NCS )=0.000 E(NOE )=79.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21815.034 grad(E)=1.211 E(BOND)=689.588 E(ANGL)=235.569 | | E(DIHE)=2818.536 E(IMPR)=57.024 E(VDW )=1866.304 E(ELEC)=-27565.042 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=79.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-21817.225 grad(E)=1.171 E(BOND)=690.485 E(ANGL)=235.826 | | E(DIHE)=2818.615 E(IMPR)=56.949 E(VDW )=1868.332 E(ELEC)=-27570.241 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=79.773 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-21817.268 grad(E)=1.017 E(BOND)=690.317 E(ANGL)=235.759 | | E(DIHE)=2818.603 E(IMPR)=56.754 E(VDW )=1868.078 E(ELEC)=-27569.609 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=79.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21819.592 grad(E)=0.668 E(BOND)=689.991 E(ANGL)=235.232 | | E(DIHE)=2818.755 E(IMPR)=56.460 E(VDW )=1869.346 E(ELEC)=-27572.235 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=79.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-21820.292 grad(E)=0.873 E(BOND)=690.187 E(ANGL)=235.077 | | E(DIHE)=2818.915 E(IMPR)=56.715 E(VDW )=1870.572 E(ELEC)=-27574.665 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=79.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-21822.633 grad(E)=0.958 E(BOND)=690.478 E(ANGL)=234.661 | | E(DIHE)=2819.106 E(IMPR)=56.744 E(VDW )=1872.306 E(ELEC)=-27578.937 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=79.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-21822.639 grad(E)=1.006 E(BOND)=690.525 E(ANGL)=234.659 | | E(DIHE)=2819.118 E(IMPR)=56.800 E(VDW )=1872.398 E(ELEC)=-27579.153 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=79.960 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21823.827 grad(E)=1.624 E(BOND)=691.786 E(ANGL)=234.935 | | E(DIHE)=2819.048 E(IMPR)=57.577 E(VDW )=1874.273 E(ELEC)=-27584.555 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=80.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21824.209 grad(E)=1.035 E(BOND)=691.246 E(ANGL)=234.763 | | E(DIHE)=2819.069 E(IMPR)=56.773 E(VDW )=1873.637 E(ELEC)=-27582.772 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=80.019 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21826.234 grad(E)=0.713 E(BOND)=691.966 E(ANGL)=234.989 | | E(DIHE)=2818.945 E(IMPR)=56.474 E(VDW )=1874.952 E(ELEC)=-27586.689 | | E(HARM)=0.000 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=80.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21826.418 grad(E)=0.910 E(BOND)=692.418 E(ANGL)=235.186 | | E(DIHE)=2818.903 E(IMPR)=56.690 E(VDW )=1875.505 E(ELEC)=-27588.277 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=80.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21828.404 grad(E)=0.814 E(BOND)=692.318 E(ANGL)=235.087 | | E(DIHE)=2819.011 E(IMPR)=56.567 E(VDW )=1877.026 E(ELEC)=-27591.730 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=80.179 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-21828.459 grad(E)=0.957 E(BOND)=692.381 E(ANGL)=235.118 | | E(DIHE)=2819.035 E(IMPR)=56.727 E(VDW )=1877.335 E(ELEC)=-27592.408 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=80.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-21830.132 grad(E)=1.063 E(BOND)=691.676 E(ANGL)=234.743 | | E(DIHE)=2819.163 E(IMPR)=56.846 E(VDW )=1879.304 E(ELEC)=-27595.338 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=80.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-21830.188 grad(E)=0.889 E(BOND)=691.721 E(ANGL)=234.760 | | E(DIHE)=2819.141 E(IMPR)=56.634 E(VDW )=1878.995 E(ELEC)=-27594.891 | | E(HARM)=0.000 E(CDIH)=3.205 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21832.017 grad(E)=0.725 E(BOND)=690.961 E(ANGL)=234.299 | | E(DIHE)=2819.066 E(IMPR)=56.698 E(VDW )=1880.575 E(ELEC)=-27596.966 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=80.198 | | 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= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21832.118 grad(E)=0.903 E(BOND)=690.852 E(ANGL)=234.235 | | E(DIHE)=2819.048 E(IMPR)=56.945 E(VDW )=1881.060 E(ELEC)=-27597.583 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=80.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21833.208 grad(E)=1.288 E(BOND)=690.929 E(ANGL)=234.324 | | E(DIHE)=2818.966 E(IMPR)=57.580 E(VDW )=1883.367 E(ELEC)=-27601.429 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=80.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-21833.463 grad(E)=0.854 E(BOND)=690.804 E(ANGL)=234.233 | | E(DIHE)=2818.988 E(IMPR)=56.987 E(VDW )=1882.654 E(ELEC)=-27600.263 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=80.061 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-21835.025 grad(E)=0.586 E(BOND)=691.103 E(ANGL)=234.380 | | E(DIHE)=2818.858 E(IMPR)=56.710 E(VDW )=1884.238 E(ELEC)=-27603.296 | | E(HARM)=0.000 E(CDIH)=3.060 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-21835.180 grad(E)=0.752 E(BOND)=691.378 E(ANGL)=234.536 | | E(DIHE)=2818.808 E(IMPR)=56.836 E(VDW )=1884.931 E(ELEC)=-27604.593 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=79.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-21836.407 grad(E)=1.010 E(BOND)=691.467 E(ANGL)=234.425 | | E(DIHE)=2818.769 E(IMPR)=57.035 E(VDW )=1886.826 E(ELEC)=-27607.853 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=79.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21836.414 grad(E)=0.935 E(BOND)=691.441 E(ANGL)=234.421 | | E(DIHE)=2818.771 E(IMPR)=56.960 E(VDW )=1886.687 E(ELEC)=-27607.617 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=79.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21837.785 grad(E)=0.675 E(BOND)=691.499 E(ANGL)=234.257 | | E(DIHE)=2818.770 E(IMPR)=56.715 E(VDW )=1888.535 E(ELEC)=-27610.536 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=79.794 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-21837.801 grad(E)=0.749 E(BOND)=691.541 E(ANGL)=234.259 | | E(DIHE)=2818.771 E(IMPR)=56.774 E(VDW )=1888.767 E(ELEC)=-27610.897 | | E(HARM)=0.000 E(CDIH)=3.190 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21839.178 grad(E)=0.525 E(BOND)=691.462 E(ANGL)=233.966 | | E(DIHE)=2818.677 E(IMPR)=56.740 E(VDW )=1890.182 E(ELEC)=-27613.168 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=79.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-21839.765 grad(E)=0.724 E(BOND)=691.731 E(ANGL)=233.843 | | E(DIHE)=2818.579 E(IMPR)=57.086 E(VDW )=1891.927 E(ELEC)=-27615.902 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=79.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0004 ----------------------- | Etotal =-21841.462 grad(E)=0.768 E(BOND)=692.947 E(ANGL)=233.961 | | E(DIHE)=2818.696 E(IMPR)=56.995 E(VDW )=1895.001 E(ELEC)=-27622.207 | | E(HARM)=0.000 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=80.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-21841.472 grad(E)=0.713 E(BOND)=692.827 E(ANGL)=233.929 | | E(DIHE)=2818.686 E(IMPR)=56.942 E(VDW )=1894.785 E(ELEC)=-27621.773 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=79.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-21842.568 grad(E)=1.176 E(BOND)=694.051 E(ANGL)=234.101 | | E(DIHE)=2818.692 E(IMPR)=57.260 E(VDW )=1897.673 E(ELEC)=-27627.725 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=80.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21842.709 grad(E)=0.861 E(BOND)=693.644 E(ANGL)=233.997 | | E(DIHE)=2818.688 E(IMPR)=56.943 E(VDW )=1896.934 E(ELEC)=-27626.225 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=80.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21843.643 grad(E)=0.895 E(BOND)=694.312 E(ANGL)=233.949 | | E(DIHE)=2818.707 E(IMPR)=56.929 E(VDW )=1899.093 E(ELEC)=-27630.074 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=80.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-21843.702 grad(E)=0.699 E(BOND)=694.137 E(ANGL)=233.934 | | E(DIHE)=2818.702 E(IMPR)=56.765 E(VDW )=1898.664 E(ELEC)=-27629.319 | | E(HARM)=0.000 E(CDIH)=3.258 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-21844.727 grad(E)=0.506 E(BOND)=693.927 E(ANGL)=233.612 | | E(DIHE)=2818.758 E(IMPR)=56.562 E(VDW )=1899.733 E(ELEC)=-27630.728 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=80.182 | | 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= 96 ------ stepsize= 0.0002 ----------------------- | Etotal =-21845.207 grad(E)=0.725 E(BOND)=693.924 E(ANGL)=233.380 | | E(DIHE)=2818.837 E(IMPR)=56.630 E(VDW )=1901.145 E(ELEC)=-27632.549 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=80.218 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21846.223 grad(E)=1.133 E(BOND)=693.495 E(ANGL)=233.043 | | E(DIHE)=2818.879 E(IMPR)=57.121 E(VDW )=1903.706 E(ELEC)=-27635.963 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=80.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21846.343 grad(E)=0.836 E(BOND)=693.534 E(ANGL)=233.079 | | E(DIHE)=2818.865 E(IMPR)=56.760 E(VDW )=1903.069 E(ELEC)=-27635.127 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=80.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21847.595 grad(E)=0.648 E(BOND)=693.350 E(ANGL)=233.159 | | E(DIHE)=2818.815 E(IMPR)=56.644 E(VDW )=1905.098 E(ELEC)=-27638.189 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=80.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21847.609 grad(E)=0.715 E(BOND)=693.361 E(ANGL)=233.189 | | E(DIHE)=2818.810 E(IMPR)=56.700 E(VDW )=1905.335 E(ELEC)=-27638.539 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=80.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21848.799 grad(E)=0.558 E(BOND)=693.348 E(ANGL)=233.467 | | E(DIHE)=2818.722 E(IMPR)=56.603 E(VDW )=1907.055 E(ELEC)=-27641.462 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=80.233 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21848.903 grad(E)=0.725 E(BOND)=693.434 E(ANGL)=233.634 | | E(DIHE)=2818.692 E(IMPR)=56.763 E(VDW )=1907.744 E(ELEC)=-27642.614 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=80.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21849.809 grad(E)=0.950 E(BOND)=693.493 E(ANGL)=233.824 | | E(DIHE)=2818.711 E(IMPR)=56.961 E(VDW )=1910.109 E(ELEC)=-27646.224 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=80.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21849.898 grad(E)=0.712 E(BOND)=693.417 E(ANGL)=233.741 | | E(DIHE)=2818.705 E(IMPR)=56.731 E(VDW )=1909.557 E(ELEC)=-27645.393 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=80.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21850.881 grad(E)=0.678 E(BOND)=693.211 E(ANGL)=233.470 | | E(DIHE)=2818.661 E(IMPR)=56.622 E(VDW )=1911.228 E(ELEC)=-27647.379 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=80.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-21850.882 grad(E)=0.694 E(BOND)=693.211 E(ANGL)=233.467 | | E(DIHE)=2818.660 E(IMPR)=56.633 E(VDW )=1911.267 E(ELEC)=-27647.425 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=80.140 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-21851.750 grad(E)=0.799 E(BOND)=692.948 E(ANGL)=233.105 | | E(DIHE)=2818.577 E(IMPR)=56.658 E(VDW )=1912.866 E(ELEC)=-27649.262 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=80.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21851.754 grad(E)=0.746 E(BOND)=692.954 E(ANGL)=233.122 | | E(DIHE)=2818.582 E(IMPR)=56.617 E(VDW )=1912.762 E(ELEC)=-27649.145 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=80.111 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21852.894 grad(E)=0.488 E(BOND)=692.920 E(ANGL)=232.921 | | E(DIHE)=2818.632 E(IMPR)=56.337 E(VDW )=1914.289 E(ELEC)=-27651.393 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=80.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-21853.012 grad(E)=0.620 E(BOND)=693.012 E(ANGL)=232.900 | | E(DIHE)=2818.658 E(IMPR)=56.402 E(VDW )=1914.974 E(ELEC)=-27652.382 | | E(HARM)=0.000 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=80.087 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-21854.189 grad(E)=0.442 E(BOND)=693.409 E(ANGL)=232.941 | | E(DIHE)=2818.811 E(IMPR)=56.314 E(VDW )=1916.595 E(ELEC)=-27655.558 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=80.062 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-21854.363 grad(E)=0.595 E(BOND)=693.809 E(ANGL)=233.081 | | E(DIHE)=2818.902 E(IMPR)=56.407 E(VDW )=1917.516 E(ELEC)=-27657.331 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=80.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-21855.476 grad(E)=0.860 E(BOND)=694.328 E(ANGL)=233.039 | | E(DIHE)=2819.040 E(IMPR)=56.557 E(VDW )=1919.830 E(ELEC)=-27661.402 | | E(HARM)=0.000 E(CDIH)=3.154 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21855.489 grad(E)=0.775 E(BOND)=694.245 E(ANGL)=233.022 | | E(DIHE)=2819.026 E(IMPR)=56.484 E(VDW )=1919.603 E(ELEC)=-27661.008 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=79.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21856.131 grad(E)=0.973 E(BOND)=694.597 E(ANGL)=232.937 | | E(DIHE)=2819.097 E(IMPR)=56.563 E(VDW )=1921.730 E(ELEC)=-27664.159 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=79.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-21856.276 grad(E)=0.640 E(BOND)=694.435 E(ANGL)=232.924 | | E(DIHE)=2819.074 E(IMPR)=56.308 E(VDW )=1921.084 E(ELEC)=-27663.213 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=79.936 | | 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= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-21857.088 grad(E)=0.444 E(BOND)=694.310 E(ANGL)=232.710 | | E(DIHE)=2819.080 E(IMPR)=56.147 E(VDW )=1922.089 E(ELEC)=-27664.500 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=79.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-21857.370 grad(E)=0.614 E(BOND)=694.361 E(ANGL)=232.589 | | E(DIHE)=2819.090 E(IMPR)=56.219 E(VDW )=1923.138 E(ELEC)=-27665.822 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=79.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-21858.038 grad(E)=0.992 E(BOND)=694.609 E(ANGL)=232.418 | | E(DIHE)=2819.199 E(IMPR)=56.589 E(VDW )=1925.027 E(ELEC)=-27668.847 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=79.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-21858.124 grad(E)=0.725 E(BOND)=694.502 E(ANGL)=232.430 | | E(DIHE)=2819.170 E(IMPR)=56.324 E(VDW )=1924.546 E(ELEC)=-27668.085 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=79.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21859.051 grad(E)=0.495 E(BOND)=694.746 E(ANGL)=232.326 | | E(DIHE)=2819.313 E(IMPR)=56.306 E(VDW )=1925.966 E(ELEC)=-27670.608 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=79.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-21859.102 grad(E)=0.603 E(BOND)=694.875 E(ANGL)=232.333 | | E(DIHE)=2819.357 E(IMPR)=56.419 E(VDW )=1926.395 E(ELEC)=-27671.357 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=79.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-21860.075 grad(E)=0.436 E(BOND)=694.770 E(ANGL)=232.141 | | E(DIHE)=2819.431 E(IMPR)=56.333 E(VDW )=1927.714 E(ELEC)=-27673.282 | | E(HARM)=0.000 E(CDIH)=3.171 E(NCS )=0.000 E(NOE )=79.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-21860.293 grad(E)=0.615 E(BOND)=694.847 E(ANGL)=232.096 | | E(DIHE)=2819.491 E(IMPR)=56.490 E(VDW )=1928.717 E(ELEC)=-27674.717 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=79.586 | | 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= 125 ------ stepsize= 0.0004 ----------------------- | Etotal =-21861.133 grad(E)=0.883 E(BOND)=694.255 E(ANGL)=232.136 | | E(DIHE)=2819.401 E(IMPR)=56.507 E(VDW )=1931.119 E(ELEC)=-27677.191 | | E(HARM)=0.000 E(CDIH)=3.213 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21861.213 grad(E)=0.668 E(BOND)=694.326 E(ANGL)=232.081 | | E(DIHE)=2819.419 E(IMPR)=56.357 E(VDW )=1930.566 E(ELEC)=-27676.631 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=79.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-21861.736 grad(E)=0.914 E(BOND)=693.943 E(ANGL)=232.266 | | E(DIHE)=2819.397 E(IMPR)=56.296 E(VDW )=1932.420 E(ELEC)=-27678.619 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=79.353 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-21861.856 grad(E)=0.607 E(BOND)=694.012 E(ANGL)=232.181 | | E(DIHE)=2819.403 E(IMPR)=56.123 E(VDW )=1931.857 E(ELEC)=-27678.022 | | E(HARM)=0.000 E(CDIH)=3.204 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-21862.589 grad(E)=0.442 E(BOND)=693.948 E(ANGL)=232.281 | | E(DIHE)=2819.418 E(IMPR)=55.791 E(VDW )=1932.899 E(ELEC)=-27679.473 | | E(HARM)=0.000 E(CDIH)=3.205 E(NCS )=0.000 E(NOE )=79.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-21862.713 grad(E)=0.607 E(BOND)=693.999 E(ANGL)=232.398 | | E(DIHE)=2819.429 E(IMPR)=55.750 E(VDW )=1933.543 E(ELEC)=-27680.359 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=79.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21863.384 grad(E)=0.754 E(BOND)=694.404 E(ANGL)=232.457 | | E(DIHE)=2819.359 E(IMPR)=55.837 E(VDW )=1935.217 E(ELEC)=-27683.220 | | E(HARM)=0.000 E(CDIH)=3.263 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-21863.417 grad(E)=0.610 E(BOND)=694.305 E(ANGL)=232.429 | | E(DIHE)=2819.370 E(IMPR)=55.719 E(VDW )=1934.917 E(ELEC)=-27682.712 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=79.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21864.300 grad(E)=0.458 E(BOND)=694.623 E(ANGL)=232.247 | | E(DIHE)=2819.306 E(IMPR)=55.920 E(VDW )=1936.267 E(ELEC)=-27685.261 | | E(HARM)=0.000 E(CDIH)=3.274 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21864.361 grad(E)=0.577 E(BOND)=694.806 E(ANGL)=232.229 | | E(DIHE)=2819.286 E(IMPR)=56.097 E(VDW )=1936.733 E(ELEC)=-27686.129 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=79.332 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-21865.001 grad(E)=0.818 E(BOND)=694.962 E(ANGL)=232.087 | | E(DIHE)=2819.258 E(IMPR)=56.369 E(VDW )=1938.311 E(ELEC)=-27688.604 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=79.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-21865.043 grad(E)=0.646 E(BOND)=694.900 E(ANGL)=232.096 | | E(DIHE)=2819.263 E(IMPR)=56.203 E(VDW )=1937.995 E(ELEC)=-27688.114 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=79.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-21865.843 grad(E)=0.471 E(BOND)=695.020 E(ANGL)=231.868 | | E(DIHE)=2819.209 E(IMPR)=56.098 E(VDW )=1939.288 E(ELEC)=-27689.925 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=79.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-21865.868 grad(E)=0.553 E(BOND)=695.082 E(ANGL)=231.844 | | E(DIHE)=2819.199 E(IMPR)=56.152 E(VDW )=1939.562 E(ELEC)=-27690.304 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=79.387 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21866.669 grad(E)=0.416 E(BOND)=695.514 E(ANGL)=231.570 | | E(DIHE)=2819.207 E(IMPR)=55.991 E(VDW )=1940.785 E(ELEC)=-27692.381 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=79.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-21866.759 grad(E)=0.553 E(BOND)=695.796 E(ANGL)=231.493 | | E(DIHE)=2819.213 E(IMPR)=56.052 E(VDW )=1941.362 E(ELEC)=-27693.348 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=79.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-21867.106 grad(E)=1.080 E(BOND)=696.568 E(ANGL)=231.622 | | E(DIHE)=2819.189 E(IMPR)=56.305 E(VDW )=1943.239 E(ELEC)=-27696.778 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=79.363 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-21867.312 grad(E)=0.638 E(BOND)=696.214 E(ANGL)=231.535 | | E(DIHE)=2819.197 E(IMPR)=55.983 E(VDW )=1942.523 E(ELEC)=-27695.481 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=79.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21867.974 grad(E)=0.419 E(BOND)=696.429 E(ANGL)=231.705 | | E(DIHE)=2819.148 E(IMPR)=55.798 E(VDW )=1943.694 E(ELEC)=-27697.483 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=79.351 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-21868.000 grad(E)=0.497 E(BOND)=696.514 E(ANGL)=231.767 | | E(DIHE)=2819.137 E(IMPR)=55.829 E(VDW )=1943.985 E(ELEC)=-27697.973 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=79.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.655 grad(E)=0.349 E(BOND)=696.122 E(ANGL)=231.712 | | E(DIHE)=2819.089 E(IMPR)=55.818 E(VDW )=1944.850 E(ELEC)=-27698.932 | | E(HARM)=0.000 E(CDIH)=3.368 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= 146 ------ stepsize= 0.0002 ----------------------- | Etotal =-21868.955 grad(E)=0.479 E(BOND)=695.830 E(ANGL)=231.781 | | E(DIHE)=2819.032 E(IMPR)=55.952 E(VDW )=1945.971 E(ELEC)=-27700.151 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=79.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0004 ----------------------- | Etotal =-21869.660 grad(E)=0.756 E(BOND)=695.471 E(ANGL)=231.407 | | E(DIHE)=2819.051 E(IMPR)=56.310 E(VDW )=1947.745 E(ELEC)=-27702.200 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=79.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-21869.691 grad(E)=0.622 E(BOND)=695.490 E(ANGL)=231.441 | | E(DIHE)=2819.046 E(IMPR)=56.178 E(VDW )=1947.440 E(ELEC)=-27701.852 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=79.190 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21870.118 grad(E)=0.763 E(BOND)=695.594 E(ANGL)=231.322 | | E(DIHE)=2819.098 E(IMPR)=56.379 E(VDW )=1948.916 E(ELEC)=-27703.948 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=79.106 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-21870.210 grad(E)=0.506 E(BOND)=695.525 E(ANGL)=231.332 | | E(DIHE)=2819.082 E(IMPR)=56.173 E(VDW )=1948.476 E(ELEC)=-27703.330 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=79.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-21870.728 grad(E)=0.368 E(BOND)=695.590 E(ANGL)=231.429 | | E(DIHE)=2819.101 E(IMPR)=56.084 E(VDW )=1949.144 E(ELEC)=-27704.585 | | E(HARM)=0.000 E(CDIH)=3.394 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= 152 ------ stepsize= 0.0002 ----------------------- | Etotal =-21870.913 grad(E)=0.536 E(BOND)=695.770 E(ANGL)=231.598 | | E(DIHE)=2819.126 E(IMPR)=56.157 E(VDW )=1949.854 E(ELEC)=-27705.903 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=79.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-21871.344 grad(E)=0.798 E(BOND)=696.084 E(ANGL)=231.962 | | E(DIHE)=2819.233 E(IMPR)=56.091 E(VDW )=1950.994 E(ELEC)=-27708.203 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=79.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21871.420 grad(E)=0.555 E(BOND)=695.961 E(ANGL)=231.838 | | E(DIHE)=2819.202 E(IMPR)=55.977 E(VDW )=1950.673 E(ELEC)=-27707.562 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=79.104 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21871.996 grad(E)=0.448 E(BOND)=696.033 E(ANGL)=231.812 | | E(DIHE)=2819.245 E(IMPR)=55.803 E(VDW )=1951.341 E(ELEC)=-27708.752 | | E(HARM)=0.000 E(CDIH)=3.392 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-21872.007 grad(E)=0.510 E(BOND)=696.062 E(ANGL)=231.820 | | E(DIHE)=2819.252 E(IMPR)=55.823 E(VDW )=1951.448 E(ELEC)=-27708.939 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=79.133 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-21872.598 grad(E)=0.421 E(BOND)=696.053 E(ANGL)=231.424 | | E(DIHE)=2819.183 E(IMPR)=55.840 E(VDW )=1952.058 E(ELEC)=-27709.710 | | E(HARM)=0.000 E(CDIH)=3.390 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21872.619 grad(E)=0.504 E(BOND)=696.080 E(ANGL)=231.352 | | E(DIHE)=2819.168 E(IMPR)=55.905 E(VDW )=1952.201 E(ELEC)=-27709.887 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=79.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-21873.142 grad(E)=0.558 E(BOND)=696.114 E(ANGL)=231.041 | | E(DIHE)=2819.185 E(IMPR)=56.156 E(VDW )=1952.898 E(ELEC)=-27711.108 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=79.214 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21873.150 grad(E)=0.494 E(BOND)=696.097 E(ANGL)=231.066 | | E(DIHE)=2819.183 E(IMPR)=56.088 E(VDW )=1952.821 E(ELEC)=-27710.976 | | E(HARM)=0.000 E(CDIH)=3.361 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21873.755 grad(E)=0.372 E(BOND)=696.219 E(ANGL)=231.232 | | E(DIHE)=2819.190 E(IMPR)=56.014 E(VDW )=1953.350 E(ELEC)=-27712.348 | | E(HARM)=0.000 E(CDIH)=3.348 E(NCS )=0.000 E(NOE )=79.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-21873.776 grad(E)=0.442 E(BOND)=696.282 E(ANGL)=231.293 | | E(DIHE)=2819.192 E(IMPR)=56.049 E(VDW )=1953.472 E(ELEC)=-27712.657 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=79.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21874.215 grad(E)=0.645 E(BOND)=696.432 E(ANGL)=231.463 | | E(DIHE)=2819.168 E(IMPR)=56.076 E(VDW )=1953.886 E(ELEC)=-27713.884 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=79.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-21874.222 grad(E)=0.572 E(BOND)=696.403 E(ANGL)=231.438 | | E(DIHE)=2819.170 E(IMPR)=56.038 E(VDW )=1953.840 E(ELEC)=-27713.749 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=79.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21874.706 grad(E)=0.402 E(BOND)=696.475 E(ANGL)=231.504 | | E(DIHE)=2819.165 E(IMPR)=55.881 E(VDW )=1954.171 E(ELEC)=-27714.572 | | E(HARM)=0.000 E(CDIH)=3.441 E(NCS )=0.000 E(NOE )=79.231 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21874.709 grad(E)=0.436 E(BOND)=696.492 E(ANGL)=231.516 | | E(DIHE)=2819.165 E(IMPR)=55.890 E(VDW )=1954.203 E(ELEC)=-27714.650 | | E(HARM)=0.000 E(CDIH)=3.446 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21875.151 grad(E)=0.316 E(BOND)=696.235 E(ANGL)=231.411 | | E(DIHE)=2819.159 E(IMPR)=55.848 E(VDW )=1954.370 E(ELEC)=-27714.807 | | E(HARM)=0.000 E(CDIH)=3.430 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= 168 ------ stepsize= 0.0002 ----------------------- | Etotal =-21875.350 grad(E)=0.454 E(BOND)=696.024 E(ANGL)=231.349 | | E(DIHE)=2819.156 E(IMPR)=55.949 E(VDW )=1954.588 E(ELEC)=-27714.999 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=79.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0004 ----------------------- | Etotal =-21875.773 grad(E)=0.698 E(BOND)=695.884 E(ANGL)=231.548 | | E(DIHE)=2819.099 E(IMPR)=56.089 E(VDW )=1954.896 E(ELEC)=-27715.797 | | E(HARM)=0.000 E(CDIH)=3.384 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-21875.828 grad(E)=0.508 E(BOND)=695.882 E(ANGL)=231.476 | | E(DIHE)=2819.112 E(IMPR)=55.956 E(VDW )=1954.815 E(ELEC)=-27715.596 | | E(HARM)=0.000 E(CDIH)=3.391 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.234 grad(E)=0.523 E(BOND)=696.013 E(ANGL)=231.617 | | E(DIHE)=2819.112 E(IMPR)=56.040 E(VDW )=1954.995 E(ELEC)=-27716.507 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=79.121 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-21876.243 grad(E)=0.449 E(BOND)=695.984 E(ANGL)=231.590 | | E(DIHE)=2819.112 E(IMPR)=55.988 E(VDW )=1954.970 E(ELEC)=-27716.387 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=79.123 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-21876.719 grad(E)=0.304 E(BOND)=696.082 E(ANGL)=231.553 | | E(DIHE)=2819.113 E(IMPR)=55.952 E(VDW )=1955.048 E(ELEC)=-27716.971 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=79.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21876.838 grad(E)=0.413 E(BOND)=696.247 E(ANGL)=231.577 | | E(DIHE)=2819.117 E(IMPR)=56.036 E(VDW )=1955.116 E(ELEC)=-27717.440 | | E(HARM)=0.000 E(CDIH)=3.376 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21877.291 grad(E)=0.592 E(BOND)=696.014 E(ANGL)=231.463 | | E(DIHE)=2818.974 E(IMPR)=56.036 E(VDW )=1955.281 E(ELEC)=-27717.596 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=79.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-21877.295 grad(E)=0.542 E(BOND)=696.023 E(ANGL)=231.466 | | E(DIHE)=2818.986 E(IMPR)=56.014 E(VDW )=1955.267 E(ELEC)=-27717.583 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=79.160 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21877.651 grad(E)=0.512 E(BOND)=695.881 E(ANGL)=231.331 | | E(DIHE)=2818.903 E(IMPR)=55.902 E(VDW )=1955.459 E(ELEC)=-27717.718 | | E(HARM)=0.000 E(CDIH)=3.393 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-21877.669 grad(E)=0.408 E(BOND)=695.891 E(ANGL)=231.346 | | E(DIHE)=2818.918 E(IMPR)=55.868 E(VDW )=1955.423 E(ELEC)=-27717.695 | | E(HARM)=0.000 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=79.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-21878.014 grad(E)=0.300 E(BOND)=695.914 E(ANGL)=231.164 | | E(DIHE)=2818.964 E(IMPR)=55.819 E(VDW )=1955.532 E(ELEC)=-27718.026 | | E(HARM)=0.000 E(CDIH)=3.411 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= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-21878.222 grad(E)=0.426 E(BOND)=696.068 E(ANGL)=230.945 | | E(DIHE)=2819.041 E(IMPR)=55.873 E(VDW )=1955.711 E(ELEC)=-27718.549 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=79.239 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-21878.530 grad(E)=0.683 E(BOND)=696.675 E(ANGL)=230.814 | | E(DIHE)=2819.005 E(IMPR)=56.171 E(VDW )=1956.134 E(ELEC)=-27719.962 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=79.222 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21878.605 grad(E)=0.455 E(BOND)=696.458 E(ANGL)=230.833 | | E(DIHE)=2819.015 E(IMPR)=55.969 E(VDW )=1956.002 E(ELEC)=-27719.531 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=79.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.023 grad(E)=0.365 E(BOND)=696.820 E(ANGL)=230.792 | | E(DIHE)=2818.975 E(IMPR)=56.061 E(VDW )=1956.335 E(ELEC)=-27720.544 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=79.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-21879.026 grad(E)=0.398 E(BOND)=696.864 E(ANGL)=230.794 | | E(DIHE)=2818.971 E(IMPR)=56.089 E(VDW )=1956.368 E(ELEC)=-27720.642 | | E(HARM)=0.000 E(CDIH)=3.363 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.366 grad(E)=0.432 E(BOND)=696.818 E(ANGL)=230.704 | | E(DIHE)=2819.011 E(IMPR)=56.002 E(VDW )=1956.632 E(ELEC)=-27721.002 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=79.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21879.367 grad(E)=0.457 E(BOND)=696.819 E(ANGL)=230.701 | | E(DIHE)=2819.013 E(IMPR)=56.009 E(VDW )=1956.648 E(ELEC)=-27721.023 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=79.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21879.740 grad(E)=0.367 E(BOND)=696.652 E(ANGL)=230.567 | | E(DIHE)=2819.024 E(IMPR)=55.834 E(VDW )=1956.919 E(ELEC)=-27721.163 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=79.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21879.743 grad(E)=0.402 E(BOND)=696.643 E(ANGL)=230.558 | | E(DIHE)=2819.025 E(IMPR)=55.837 E(VDW )=1956.947 E(ELEC)=-27721.177 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=79.013 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.108 grad(E)=0.348 E(BOND)=696.589 E(ANGL)=230.536 | | E(DIHE)=2819.010 E(IMPR)=55.757 E(VDW )=1957.157 E(ELEC)=-27721.532 | | E(HARM)=0.000 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=78.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21880.134 grad(E)=0.445 E(BOND)=696.595 E(ANGL)=230.542 | | E(DIHE)=2819.007 E(IMPR)=55.785 E(VDW )=1957.230 E(ELEC)=-27721.651 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=78.954 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.424 grad(E)=0.549 E(BOND)=696.762 E(ANGL)=230.719 | | E(DIHE)=2819.005 E(IMPR)=55.781 E(VDW )=1957.483 E(ELEC)=-27722.476 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=78.932 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21880.444 grad(E)=0.427 E(BOND)=696.714 E(ANGL)=230.674 | | E(DIHE)=2819.005 E(IMPR)=55.728 E(VDW )=1957.430 E(ELEC)=-27722.308 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=78.936 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21880.816 grad(E)=0.285 E(BOND)=696.801 E(ANGL)=230.773 | | E(DIHE)=2818.957 E(IMPR)=55.721 E(VDW )=1957.563 E(ELEC)=-27722.938 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=78.957 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-21880.855 grad(E)=0.363 E(BOND)=696.873 E(ANGL)=230.839 | | E(DIHE)=2818.938 E(IMPR)=55.782 E(VDW )=1957.624 E(ELEC)=-27723.219 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=78.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-21881.261 grad(E)=0.256 E(BOND)=696.601 E(ANGL)=230.760 | | E(DIHE)=2818.834 E(IMPR)=55.789 E(VDW )=1957.679 E(ELEC)=-27723.327 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=79.041 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-21881.322 grad(E)=0.343 E(BOND)=696.509 E(ANGL)=230.753 | | E(DIHE)=2818.778 E(IMPR)=55.851 E(VDW )=1957.713 E(ELEC)=-27723.386 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=79.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-21881.718 grad(E)=0.473 E(BOND)=696.072 E(ANGL)=230.504 | | E(DIHE)=2818.800 E(IMPR)=55.978 E(VDW )=1957.647 E(ELEC)=-27723.277 | | E(HARM)=0.000 E(CDIH)=3.357 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-21881.719 grad(E)=0.451 E(BOND)=696.087 E(ANGL)=230.512 | | E(DIHE)=2818.799 E(IMPR)=55.963 E(VDW )=1957.650 E(ELEC)=-27723.282 | | E(HARM)=0.000 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=79.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21881.908 grad(E)=0.629 E(BOND)=695.979 E(ANGL)=230.449 | | E(DIHE)=2818.820 E(IMPR)=56.105 E(VDW )=1957.561 E(ELEC)=-27723.486 | | E(HARM)=0.000 E(CDIH)=3.368 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-21881.980 grad(E)=0.385 E(BOND)=695.994 E(ANGL)=230.457 | | E(DIHE)=2818.812 E(IMPR)=55.959 E(VDW )=1957.590 E(ELEC)=-27723.417 | | E(HARM)=0.000 E(CDIH)=3.364 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.516 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 $V_NOE set to 1.00000 (real) X-PLOR> print threshold=0.5 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.516 NOEPRI: RMS diff. = 0.033, #(violat.> 0.5)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.5)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 1.00000 (real) X-PLOR> print threshold=0.4 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.516 NOEPRI: RMS diff. = 0.033, #(violat.> 0.4)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.4)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 1.00000 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.516 NOEPRI: RMS diff. = 0.033, #(violat.> 0.3)= 1 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.3)= 1 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.956 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.380 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.240 E(NOE)= 2.871 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.374 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.204 E(NOE)= 2.071 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.507 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.207 E(NOE)= 2.143 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.246 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.206 E(NOE)= 2.120 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.559 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.209 E(NOE)= 2.179 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.516 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.349 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.249 E(NOE)= 3.101 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 8 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.2)= 8 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.913 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.113 E(NOE)= 0.636 ========== spectrum 1 restraint 8 ========== set-i-atoms 31 LEU HA set-j-atoms 31 LEU HB2 R= 2.934 NOE= 0.00 (- 0.00/+ 2.83) Delta= -0.104 E(NOE)= 0.540 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.953 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.153 E(NOE)= 1.170 ========== 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 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.971 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.953 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.243 E(NOE)= 2.956 ========== spectrum 1 restraint 45 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB1 R= 2.919 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.149 E(NOE)= 1.111 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.592 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.142 E(NOE)= 1.004 ========== 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)= 2.871 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.225 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.115 E(NOE)= 0.659 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.601 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.151 E(NOE)= 1.138 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.474 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.174 E(NOE)= 1.520 ========== spectrum 1 restraint 161 ========== set-i-atoms 105 ASP HB2 set-j-atoms 106 LYS HN R= 3.674 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.154 E(NOE)= 1.188 ========== spectrum 1 restraint 186 ========== set-i-atoms 121 LYS HB2 set-j-atoms 122 HIS HN R= 3.598 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.148 E(NOE)= 1.091 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.461 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.191 E(NOE)= 1.831 ========== spectrum 1 restraint 194 ========== set-i-atoms 72 PHE HB2 set-j-atoms 73 LEU HN R= 3.861 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 200 ========== set-i-atoms 40 LEU HA set-j-atoms 100 GLU HA R= 3.374 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.204 E(NOE)= 2.071 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.575 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.155 E(NOE)= 1.203 ========== spectrum 1 restraint 254 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HG1 R= 3.751 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.111 E(NOE)= 0.621 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.926 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.156 E(NOE)= 1.221 ========== spectrum 1 restraint 340 ========== set-i-atoms 79 GLU HN set-j-atoms 81 LYS HG1 81 LYS HG2 R= 5.946 NOE= 0.00 (- 0.00/+ 5.79) Delta= -0.156 E(NOE)= 1.214 ========== spectrum 1 restraint 355 ========== set-i-atoms 67 LEU HG set-j-atoms 68 PRO HD2 R= 4.667 NOE= 0.00 (- 0.00/+ 4.54) Delta= -0.127 E(NOE)= 0.801 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.601 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.131 E(NOE)= 0.863 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.564 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.144 E(NOE)= 1.036 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.484 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.124 E(NOE)= 0.764 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.558 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.138 E(NOE)= 0.958 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.173 E(NOE)= 1.499 ========== spectrum 1 restraint 704 ========== set-i-atoms 74 LYS HN set-j-atoms 74 LYS HB1 R= 3.507 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.207 E(NOE)= 2.143 ========== spectrum 1 restraint 715 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HB1 R= 3.498 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.198 E(NOE)= 1.970 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.628 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.148 E(NOE)= 1.092 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.322 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.112 E(NOE)= 0.627 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.414 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.174 E(NOE)= 1.520 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.525 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 798 ========== set-i-atoms 69 ASN HN set-j-atoms 69 ASN HB1 R= 3.559 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 807 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HG R= 4.246 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.206 E(NOE)= 2.120 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.559 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.209 E(NOE)= 2.179 ========== spectrum 1 restraint 1466 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS SG R= 2.756 NOE= 2.00 (- 0.00/+ 0.10) Delta= -0.656 E(NOE)= 21.516 ========== spectrum 1 restraint 1467 ========== set-i-atoms 50 CYS SG set-j-atoms 53 CYS CB R= 3.349 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.249 E(NOE)= 3.101 ========== spectrum 1 restraint 1468 ========== set-i-atoms 50 CYS CB set-j-atoms 53 CYS SG R= 3.233 NOE= 3.00 (- 0.00/+ 0.10) Delta= -0.133 E(NOE)= 0.883 NOEPRI: RMS diff. = 0.033, #(violat.> 0.1)= 39 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.033, #(viol.> 0.1)= 39 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.328612E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.546 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.546309 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.273 1.329 -0.056 0.779 250.000 ( 97 N | 97 CA ) 1.405 1.458 -0.053 0.701 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188337E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 CB | 9 CA | 9 C ) 115.562 110.109 5.452 2.264 250.000 ( 17 N | 17 CA | 17 HA ) 102.921 108.051 -5.130 0.401 50.000 ( 30 HN | 30 N | 30 CA ) 114.187 119.237 -5.050 0.388 50.000 ( 31 HN | 31 N | 31 CA ) 113.533 119.237 -5.703 0.495 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.490 109.283 -5.793 0.511 50.000 ( 30 C | 31 N | 31 HN ) 125.436 119.249 6.187 0.583 50.000 ( 38 HN | 38 N | 38 CA ) 113.568 119.237 -5.669 0.489 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.242 108.724 -6.482 0.640 50.000 ( 38 HG2 | 38 CG | 38 CD ) 114.213 108.724 5.490 0.459 50.000 ( 39 HB | 39 CB | 39 OG1 ) 113.907 108.693 5.214 0.414 50.000 ( 40 N | 40 CA | 40 C ) 105.731 111.140 -5.409 2.228 250.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.383 109.500 -6.117 0.570 50.000 ( 74 HN | 74 N | 74 CA ) 113.287 119.237 -5.950 0.539 50.000 ( 80 HN | 80 N | 80 CA ) 113.373 119.237 -5.864 0.524 50.000 ( 81 CB | 81 CG | 81 HG1 ) 103.500 108.724 -5.223 0.416 50.000 ( 97 HN | 97 N | 97 CA ) 114.184 119.237 -5.053 0.389 50.000 ( 100 N | 100 CA | 100 HA ) 101.026 108.051 -7.025 0.752 50.000 ( 100 HA | 100 CA | 100 C ) 114.174 108.991 5.182 0.409 50.000 ( 121 CA | 121 CB | 121 HB1 ) 101.709 109.283 -7.574 0.874 50.000 ( 122 HE2 | 122 NE2 | 122 CE1 ) 118.677 125.190 -6.512 0.646 50.000 ( 123 HN | 123 N | 123 CA ) 113.533 119.237 -5.704 0.496 50.000 ( 123 CB | 123 CG | 123 HG ) 100.117 109.249 -9.132 1.270 50.000 ( 122 C | 123 N | 123 HN ) 125.516 119.249 6.267 0.598 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.036 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03615 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 31 CA | 31 C | 32 N | 32 CA ) 173.904 180.000 6.096 1.132 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -173.308 180.000 -6.692 1.364 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -167.575 180.000 -12.425 4.702 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -173.010 180.000 -6.990 1.488 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) 174.251 180.000 5.749 1.007 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -172.886 180.000 -7.114 1.541 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.483 180.000 5.517 0.927 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -171.857 180.000 -8.143 2.020 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 8 RMS deviation= 1.171 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.17102 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 8.00000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($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 5908 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5908 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 203632 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4381.093 grad(E)=2.597 E(BOND)=60.082 E(ANGL)=179.456 | | E(DIHE)=563.762 E(IMPR)=55.959 E(VDW )=-528.048 E(ELEC)=-4794.930 | | E(HARM)=0.000 E(CDIH)=3.364 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 | ------------------------------------------------------------------------------- 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 5908 ASSFIL: file /u/volkman/at3g51030/9valid/c84/refined_input/refined_6.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= 5908 current= 0 HEAP: maximum use= 2742605 current use= 822672 X-PLOR: total CPU time= 3323.9399 s X-PLOR: entry time at 16:31:51 10-Sep-04 X-PLOR: exit time at 17:27:17 10-Sep-04